diff --git a/mda_openbabel_converter/OpenBabel.py b/mda_openbabel_converter/OpenBabel.py index bcba3ae..ee659cd 100644 --- a/mda_openbabel_converter/OpenBabel.py +++ b/mda_openbabel_converter/OpenBabel.py @@ -51,8 +51,8 @@ def __init__(self, filename: OBMol, **kwargs): if filename.NumConformers() == 1: coordinates = np.array([ [(coords := atom.GetVector()).GetX(), - coords.GetY(), - coords.GetZ()] for atom in OBMolAtomIter(filename)], + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(filename)], dtype=np.float32) else: # multiple conformers, such as for a trajectory @@ -63,8 +63,8 @@ def __init__(self, filename: OBMol, **kwargs): for atom in OBMolAtomIter(filename): coordinates_inner = np.array([ [(coords := atom.GetVector()).GetX(), - coords.GetY(), - coords.GetZ()] for atom in OBMolAtomIter(filename)], + coords.GetY(), + coords.GetZ()] for atom in OBMolAtomIter(filename)], dtype=np.float32) coordinates[conf_id] = coordinates_inner # no coordinates present @@ -72,7 +72,8 @@ def __init__(self, filename: OBMol, **kwargs): warnings.warn("No coordinates found in the OBMol") coordinates = np.empty((1, n_atoms, 3), dtype=np.float32) coordinates[:] = np.nan - super(OpenBabelReader, self).__init__(coordinates, order='fac', **kwargs) + super(OpenBabelReader, self).__init__(coordinates, + order='fac', **kwargs) class OpenBabelConverter(ConverterBase): """ diff --git a/mda_openbabel_converter/OpenBabelParser.py b/mda_openbabel_converter/OpenBabelParser.py index 850f752..49b59b3 100644 --- a/mda_openbabel_converter/OpenBabelParser.py +++ b/mda_openbabel_converter/OpenBabelParser.py @@ -118,7 +118,6 @@ def parse(self, **kwargs): resid = atom.GetResidue() resnums.append(resid.GetNum()) resnames.append(resid.GetName()) - chainids.append(resid.GetChain()) icodes.append(resid.GetInsertionCode()) aromatics.append(atom.IsAromatic()) diff --git a/mda_openbabel_converter/data/InChI_TestSet.sdf b/mda_openbabel_converter/data/InChI_TestSet.sdf index 06748a0..d7c3888 100644 --- 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2 22 2 23 2 24 2 -M CHG 8 25 2 26 2 27 2 30 2 31 2 32 2 33 2 34 2 -M CHG 8 35 2 36 2 37 2 40 2 41 2 42 2 43 2 44 2 -M CHG 8 45 2 46 2 47 2 50 2 51 2 52 2 53 2 54 2 -M CHG 8 55 2 56 2 57 2 60 2 61 2 62 2 63 2 64 2 -M CHG 8 65 2 66 2 67 2 69 2 70 2 72 2 73 2 74 2 -M CHG 8 75 2 76 2 77 2 79 2 80 2 81 2 82 2 83 2 -M CHG 8 84 2 85 2 86 2 88 2 89 2 90 2 91 2 92 2 -M CHG 8 93 2 94 2 96 2 97 2 98 2 99 2 100 2 101 2 -M CHG 8 102 2 104 2 105 2 106 2 107 2 108 2 109 2 110 2 -M CHG 8 112 2 113 2 114 2 115 2 116 2 117 2 118 2 120 2 -M CHG 8 121 2 122 2 123 2 124 2 125 2 126 2 136 2 137 2 -M CHG 2 138 2 139 2 -M END -> -_Elements_C4p2 - -$$$$ - - -ISIS- 06170516312D - -150292 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0333 -16.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2958 -16.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0083 -11.1125 0.0000 C 0 0 0 0 0 0 0 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CHG 8 177 3 179 3 181 3 183 3 185 3 187 3 189 3 191 3 -M CHG 8 193 3 195 3 197 3 199 3 201 3 203 3 205 3 207 3 -M CHG 2 209 3 211 3 -M END -> -_Elements_H_p3 - -$$$$ - - -ISIS- 06200517062D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 5 0 0 0 0 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 5 0 0 0 0 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 5 0 0 0 0 0 0 0 0 0 0 - 0.3333 -0.1750 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2775 -2.7958 0.0000 Kr 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2208 -8.2167 0.0000 Pd 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2300 -5.4366 0.0000 Rn 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2500 -9.6958 0.0000 Pt 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2658 -12.5125 0.0000 Cd 0 5 0 0 0 0 0 0 0 0 0 0 - -3.6650 1.0941 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 - -3.6542 -0.1250 0.0000 Li 0 5 0 0 0 0 0 0 0 0 0 0 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2 30 2 31 2 32 2 -M CHG 8 33 2 34 2 35 2 36 2 37 2 38 2 39 2 40 2 -M CHG 8 41 2 42 2 43 2 44 2 45 2 46 2 47 2 48 2 -M CHG 8 49 2 50 2 51 2 52 2 53 2 54 2 55 2 56 2 -M CHG 8 57 2 58 2 59 2 60 2 61 2 62 2 63 2 64 2 -M CHG 8 65 2 66 2 67 2 68 2 69 2 70 2 71 2 72 2 -M CHG 8 73 2 74 2 75 2 76 2 77 2 78 2 79 2 80 2 -M CHG 8 81 2 82 2 83 2 84 2 85 2 86 2 87 2 88 2 -M CHG 8 89 2 90 2 91 2 92 2 93 2 94 2 95 2 96 2 -M CHG 8 97 2 98 2 99 2 100 2 101 2 102 2 103 2 104 2 -M CHG 2 105 2 106 2 -M END -> -_Elements_p2 - -$$$$ - - -ISIS- 06200517052D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 1 0 0 0 0 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 1 0 0 0 0 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 1 0 0 0 0 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 1 0 0 0 0 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 1 0 0 0 0 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 1 0 0 0 0 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 1 0 0 0 0 0 0 0 0 0 0 - 0.3333 -0.1750 0.0000 B 0 1 0 0 0 0 0 0 0 0 0 0 - 10.2775 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-15.3375 0.0000 Au 0 1 0 0 0 0 0 0 0 0 0 0 -M CHG 8 1 3 2 3 3 3 4 3 5 3 6 3 7 3 8 3 -M CHG 8 9 3 10 3 11 3 12 3 13 3 14 3 15 3 16 3 -M CHG 8 17 3 18 3 19 3 20 3 21 3 22 3 23 3 24 3 -M CHG 8 25 3 26 3 27 3 28 3 29 3 30 3 31 3 32 3 -M CHG 8 33 3 34 3 35 3 36 3 37 3 38 3 39 3 40 3 -M CHG 8 41 3 42 3 43 3 44 3 45 3 46 3 47 3 48 3 -M CHG 8 49 3 50 3 51 3 52 3 53 3 54 3 55 3 56 3 -M CHG 8 57 3 58 3 59 3 60 3 61 3 62 3 63 3 64 3 -M CHG 8 65 3 66 3 67 3 68 3 69 3 70 3 71 3 72 3 -M CHG 8 73 3 74 3 75 3 76 3 77 3 78 3 79 3 80 3 -M CHG 8 81 3 82 3 83 3 84 3 85 3 86 3 87 3 88 3 -M CHG 8 89 3 90 3 91 3 92 3 93 3 94 3 95 3 96 3 -M CHG 8 97 3 98 3 99 3 100 3 101 3 102 3 103 3 104 3 -M CHG 2 105 3 106 3 -M END -> -_Elements_p3 - -$$$$ - - -ISIS- 06200517072D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 - 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-12.4833 0.0000 Tb 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7583 -13.9875 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7583 -15.3708 0.0000 Bk 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5625 1.1125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5625 -0.1542 0.0000 Be 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5958 -1.5500 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6333 -2.7625 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6292 -4.0583 0.0000 Sr 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6292 -5.4708 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6125 -6.9542 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6417 -8.2500 0.0000 Zr 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6333 -9.6708 0.0000 Hf 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6333 -11.1292 0.0000 Pr 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6708 -12.4875 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6833 -13.9625 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6917 -15.3583 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3292 1.1334 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3000 -0.1341 0.0000 Ne 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3333 -1.5375 0.0000 Al 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3333 -2.8042 0.0000 Ga 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3042 -4.0750 0.0000 In 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3333 -5.4750 0.0000 Tl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -6.9542 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -8.2500 0.0000 Nb 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -9.6708 0.0000 Ta 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -11.1292 0.0000 Nd 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -12.4792 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3500 -13.9417 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3167 -15.3417 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4458 1.1375 0.0000 Fr 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4333 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4333 -1.5250 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4042 -2.7875 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4333 -4.0625 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4333 -5.4750 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4083 -6.9250 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4167 -8.2583 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4833 -9.7000 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4750 -11.1000 0.0000 Pm 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5083 -12.4667 0.0000 Er 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5125 -13.9833 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4750 -15.3708 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4542 1.1417 0.0000 Ra 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4792 -0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4958 -1.5250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4792 -2.7917 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5042 -4.0417 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5083 -5.4750 0.0000 Bi 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5375 -6.8958 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5625 -8.2625 0.0000 Tc 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5333 -9.6667 0.0000 Re 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5292 -11.1208 0.0000 Sm 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5375 -12.4792 0.0000 Tm 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5667 -13.9833 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5875 -15.3500 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5333 1.1375 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5417 -0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5500 -1.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5708 -2.7917 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5417 -4.0625 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5708 -5.4667 0.0000 Po 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2625 -6.9167 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5625 -8.2792 0.0000 Ru 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5625 -9.6667 0.0000 Os 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5958 -11.1208 0.0000 Eu 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6167 -12.4375 0.0000 Yb 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6042 -13.9542 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6417 -15.3583 0.0000 No 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4041 1.1041 0.0000 Rf 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4292 -0.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4292 -1.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4083 -2.7917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4500 -4.0500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4292 -5.4375 0.0000 At 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4292 -6.8958 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4833 -8.2500 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5125 -9.6958 0.0000 Ir 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5067 -11.1216 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5292 -12.4125 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4958 -13.9550 0.0000 Cm 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5250 -15.3391 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2767 -13.9216 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0292 -15.3375 0.0000 Au 0 0 0 0 0 0 0 0 0 0 0 0 -M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 -M RAD 8 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 -M RAD 8 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 -M RAD 8 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 -M RAD 8 33 2 34 2 35 2 36 2 37 2 38 2 39 2 40 2 -M RAD 8 41 2 42 2 43 2 44 2 45 2 46 2 47 2 48 2 -M RAD 8 49 2 50 2 51 2 52 2 53 2 54 2 55 2 56 2 -M RAD 8 57 2 58 2 59 2 60 2 61 2 62 2 63 2 64 2 -M RAD 8 65 2 66 2 67 2 68 2 69 2 70 2 71 2 72 2 -M RAD 8 73 2 74 2 75 2 76 2 77 2 78 2 79 2 80 2 -M RAD 8 81 2 82 2 83 2 84 2 85 2 86 2 87 2 88 2 -M RAD 8 89 2 90 2 91 2 92 2 93 2 94 2 95 2 96 2 -M RAD 8 97 2 98 2 99 2 100 2 101 2 102 2 103 2 104 2 -M RAD 2 105 2 106 2 -M END -> -_Elements_rad_d - -$$$$ - - -ISIS- 06200517082D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 4 0 0 0 0 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3333 -0.1750 0.0000 B 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2775 -2.7958 0.0000 Kr 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2208 -8.2167 0.0000 Pd 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2300 -5.4366 0.0000 Rn 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2500 -9.6958 0.0000 Pt 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2658 -12.5125 0.0000 Cd 0 4 0 0 0 0 0 0 0 0 0 0 - -3.6650 1.0941 0.0000 H 0 4 0 0 0 0 0 0 0 0 0 0 - -3.6542 -0.1250 0.0000 Li 0 4 0 0 0 0 0 0 0 0 0 0 - -3.6667 -1.5292 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 - -3.6667 -2.7833 0.0000 K 0 4 0 0 0 0 0 0 0 0 0 0 - -3.6958 -4.0625 0.0000 Rb 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7292 -5.4417 0.0000 Cs 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7250 -6.9583 0.0000 Sc 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7292 -8.2167 0.0000 Y 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7250 -9.6708 0.0000 La 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7417 -11.1042 0.0000 Ce 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7333 -12.4833 0.0000 Tb 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7583 -13.9875 0.0000 Th 0 4 0 0 0 0 0 0 0 0 0 0 - -3.7583 -15.3708 0.0000 Bk 0 4 0 0 0 0 0 0 0 0 0 0 - -1.5625 1.1125 0.0000 D 0 4 0 0 0 0 0 0 0 0 0 0 - -1.5625 -0.1542 0.0000 Be 0 4 0 0 0 0 0 0 0 0 0 0 - -1.5958 -1.5500 0.0000 Mg 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6333 -2.7625 0.0000 Ca 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6292 -4.0583 0.0000 Sr 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6292 -5.4708 0.0000 Ba 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6125 -6.9542 0.0000 Ti 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6417 -8.2500 0.0000 Zr 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6333 -9.6708 0.0000 Hf 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6333 -11.1292 0.0000 Pr 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6708 -12.4875 0.0000 Dy 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6833 -13.9625 0.0000 Pa 0 4 0 0 0 0 0 0 0 0 0 0 - -1.6917 -15.3583 0.0000 Cf 0 4 0 0 0 0 0 0 0 0 0 0 - 10.3292 1.1334 0.0000 He 0 4 0 0 0 0 0 0 0 0 0 0 - 10.3000 -0.1341 0.0000 Ne 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3333 -1.5375 0.0000 Al 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3333 -2.8042 0.0000 Ga 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3042 -4.0750 0.0000 In 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3333 -5.4750 0.0000 Tl 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3375 -6.9542 0.0000 V 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3375 -8.2500 0.0000 Nb 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3375 -9.6708 0.0000 Ta 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3375 -11.1292 0.0000 Nd 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3375 -12.4792 0.0000 Ho 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3500 -13.9417 0.0000 U 0 4 0 0 0 0 0 0 0 0 0 0 - 0.3167 -15.3417 0.0000 Es 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4458 1.1375 0.0000 Fr 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4333 -0.1625 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4333 -1.5250 0.0000 Si 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4042 -2.7875 0.0000 Ge 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4333 -4.0625 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 - 2.4333 -5.4750 0.0000 Pb 0 4 0 0 0 0 0 0 0 0 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Md 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5333 1.1375 0.0000 Ac 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5417 -0.1333 0.0000 O 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5500 -1.5250 0.0000 S 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5708 -2.7917 0.0000 Se 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5417 -4.0625 0.0000 Te 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5708 -5.4667 0.0000 Po 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2625 -6.9167 0.0000 Ni 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5625 -8.2792 0.0000 Ru 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5625 -9.6667 0.0000 Os 0 4 0 0 0 0 0 0 0 0 0 0 - 6.5958 -11.1208 0.0000 Eu 0 4 0 0 0 0 0 0 0 0 0 0 - 6.6167 -12.4375 0.0000 Yb 0 4 0 0 0 0 0 0 0 0 0 0 - 6.6042 -13.9542 0.0000 Am 0 4 0 0 0 0 0 0 0 0 0 0 - 6.6417 -15.3583 0.0000 No 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4041 1.1041 0.0000 Rf 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4292 -0.1167 0.0000 F 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4292 -1.5958 0.0000 Cl 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4083 -2.7917 0.0000 Br 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4500 -4.0500 0.0000 I 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4292 -5.4375 0.0000 At 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4292 -6.8958 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4833 -8.2500 0.0000 Rh 0 4 0 0 0 0 0 0 0 0 0 0 - 8.5125 -9.6958 0.0000 Ir 0 4 0 0 0 0 0 0 0 0 0 0 - 8.5067 -11.1216 0.0000 Gd 0 4 0 0 0 0 0 0 0 0 0 0 - 8.5292 -12.4125 0.0000 Lu 0 4 0 0 0 0 0 0 0 0 0 0 - 8.4958 -13.9550 0.0000 Cm 0 4 0 0 0 0 0 0 0 0 0 0 - 8.5250 -15.3391 0.0000 Lr 0 4 0 0 0 0 0 0 0 0 0 0 - 10.2767 -13.9216 0.0000 Hg 0 4 0 0 0 0 0 0 0 0 0 0 - 12.0292 -15.3375 0.0000 Au 0 4 0 0 0 0 0 0 0 0 0 0 -M RAD 8 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 -M RAD 8 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 -M RAD 8 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 -M RAD 8 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 -M RAD 8 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 -M RAD 8 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 -M RAD 8 49 1 50 1 51 1 52 1 53 1 54 1 55 1 56 1 -M RAD 8 57 1 58 1 59 1 60 1 61 1 62 1 63 1 64 1 -M RAD 8 65 1 66 1 67 1 68 1 69 1 70 1 71 1 72 1 -M RAD 8 73 1 74 1 75 1 76 1 77 1 78 1 79 1 80 1 -M RAD 8 81 1 82 1 83 1 84 1 85 1 86 1 87 1 88 1 -M RAD 8 89 1 90 1 91 1 92 1 93 1 94 1 95 1 96 1 -M RAD 8 97 1 98 1 99 1 100 1 101 1 102 1 103 1 104 1 -M RAD 2 105 1 106 1 -M END -> -_Elements_rad_s - -$$$$ - - -ISIS- 06200517082D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3333 -0.1750 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2775 -2.7958 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2208 -8.2167 0.0000 Pd 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2300 -5.4366 0.0000 Rn 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2500 -9.6958 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2658 -12.5125 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6650 1.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6542 -0.1250 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6667 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55 3 56 3 -M RAD 8 57 3 58 3 59 3 60 3 61 3 62 3 63 3 64 3 -M RAD 8 65 3 66 3 67 3 68 3 69 3 70 3 71 3 72 3 -M RAD 8 73 3 74 3 75 3 76 3 77 3 78 3 79 3 80 3 -M RAD 8 81 3 82 3 83 3 84 3 85 3 86 3 87 3 88 3 -M RAD 8 89 3 90 3 91 3 92 3 93 3 94 3 95 3 96 3 -M RAD 8 97 3 98 3 99 3 100 3 101 3 102 3 103 3 104 3 -M RAD 2 105 3 106 3 -M END -> -_Elements_rad_t - -$$$$ - - -ISIS- 06170517512D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 0 0 0 0 15 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 0 0 0 0 15 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 0 0 0 0 15 0 0 0 0 0 0 - 0.3333 -0.1750 0.0000 B 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2775 -2.7958 0.0000 Kr 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2208 -8.2167 0.0000 Pd 0 0 0 0 0 15 0 0 0 0 0 0 - 10.2300 -5.4366 0.0000 Rn 0 0 0 0 0 15 0 0 0 0 0 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0 0 0 0 0 1 0 0 0 0 0 0 - 8.4292 -5.4375 0.0000 At 0 0 0 0 0 1 0 0 0 0 0 0 - 8.4292 -6.8958 0.0000 Co 0 0 0 0 0 1 0 0 0 0 0 0 - 8.4833 -8.2500 0.0000 Rh 0 0 0 0 0 1 0 0 0 0 0 0 - 8.5125 -9.6958 0.0000 Ir 0 0 0 0 0 1 0 0 0 0 0 0 - 8.5067 -11.1216 0.0000 Gd 0 0 0 0 0 1 0 0 0 0 0 0 - 8.5292 -12.4125 0.0000 Lu 0 0 0 0 0 1 0 0 0 0 0 0 - 8.4958 -13.9550 0.0000 Cm 0 0 0 0 0 1 0 0 0 0 0 0 - 8.5250 -15.3391 0.0000 Lr 0 0 0 0 0 1 0 0 0 0 0 0 - 10.2767 -13.9216 0.0000 Hg 0 0 0 0 0 1 0 0 0 0 0 0 - 12.0292 -15.3375 0.0000 Au 0 0 0 0 0 1 0 0 0 0 0 0 -M END -> -_Elements_val_1 - -$$$$ - - -ISIS- 06170517482D - -106 0 0 0 0 0 0 0 0 0999 V2000 - 12.0333 -13.9208 0.0000 Ag 0 0 0 0 0 2 0 0 0 0 0 0 - 0.3292 1.1458 0.0000 T 0 0 0 0 0 2 0 0 0 0 0 0 - 10.2967 -1.5283 0.0000 Ar 0 0 0 0 0 2 0 0 0 0 0 0 - 10.2383 -4.0633 0.0000 Xe 0 0 0 0 0 2 0 0 0 0 0 0 - 4.5375 -6.9250 0.0000 Mn 0 0 0 0 0 2 0 0 0 0 0 0 - 10.2617 -11.1158 0.0000 Zn 0 0 0 0 0 2 0 0 0 0 0 0 - 10.2625 -15.2667 0.0000 Cu 0 0 0 0 0 2 0 0 0 0 0 0 - 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0.0000 Si 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4042 -2.7875 0.0000 Ge 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4333 -4.0625 0.0000 Sn 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4333 -5.4750 0.0000 Pb 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4083 -6.9250 0.0000 Cr 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4167 -8.2583 0.0000 Mo 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4833 -9.7000 0.0000 W 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4750 -11.1000 0.0000 Pm 0 0 0 0 0 3 0 0 0 0 0 0 - 2.5083 -12.4667 0.0000 Er 0 0 0 0 0 3 0 0 0 0 0 0 - 2.5125 -13.9833 0.0000 Np 0 0 0 0 0 3 0 0 0 0 0 0 - 2.4750 -15.3708 0.0000 Fm 0 0 0 0 0 3 0 0 0 0 0 0 - 4.4542 1.1417 0.0000 Ra 0 0 0 0 0 3 0 0 0 0 0 0 - 4.4792 -0.1333 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 4.4958 -1.5250 0.0000 P 0 0 0 0 0 3 0 0 0 0 0 0 - 4.4792 -2.7917 0.0000 As 0 0 0 0 0 3 0 0 0 0 0 0 - 4.5042 -4.0417 0.0000 Sb 0 0 0 0 0 3 0 0 0 0 0 0 - 4.5083 -5.4750 0.0000 Bi 0 0 0 0 0 3 0 0 0 0 0 0 - 6.5375 -6.8958 0.0000 Fe 0 0 0 0 0 3 0 0 0 0 0 0 - 4.5625 -8.2625 0.0000 Tc 0 0 0 0 0 3 0 0 0 0 0 0 - 4.5333 -9.6667 0.0000 Re 0 0 0 0 0 3 0 0 0 0 0 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0.0000 In 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3333 -5.4750 0.0000 Tl 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3375 -6.9542 0.0000 V 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3375 -8.2500 0.0000 Nb 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3375 -9.6708 0.0000 Ta 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3375 -11.1292 0.0000 Nd 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3375 -12.4792 0.0000 Ho 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3500 -13.9417 0.0000 U 0 0 0 0 0 4 0 0 0 0 0 0 - 0.3167 -15.3417 0.0000 Es 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4458 1.1375 0.0000 Fr 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4333 -0.1625 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4333 -1.5250 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4042 -2.7875 0.0000 Ge 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4333 -4.0625 0.0000 Sn 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4333 -5.4750 0.0000 Pb 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4083 -6.9250 0.0000 Cr 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4167 -8.2583 0.0000 Mo 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4833 -9.7000 0.0000 W 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4750 -11.1000 0.0000 Pm 0 0 0 0 0 4 0 0 0 0 0 0 - 2.5083 -12.4667 0.0000 Er 0 0 0 0 0 4 0 0 0 0 0 0 - 2.5125 -13.9833 0.0000 Np 0 0 0 0 0 4 0 0 0 0 0 0 - 2.4750 -15.3708 0.0000 Fm 0 0 0 0 0 4 0 0 0 0 0 0 - 4.4542 1.1417 0.0000 Ra 0 0 0 0 0 4 0 0 0 0 0 0 - 4.4792 -0.1333 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 4.4958 -1.5250 0.0000 P 0 0 0 0 0 4 0 0 0 0 0 0 - 4.4792 -2.7917 0.0000 As 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5042 -4.0417 0.0000 Sb 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5083 -5.4750 0.0000 Bi 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5375 -6.8958 0.0000 Fe 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5625 -8.2625 0.0000 Tc 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5333 -9.6667 0.0000 Re 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5292 -11.1208 0.0000 Sm 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5375 -12.4792 0.0000 Tm 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5667 -13.9833 0.0000 Pu 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5875 -15.3500 0.0000 Md 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5333 1.1375 0.0000 Ac 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5417 -0.1333 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5500 -1.5250 0.0000 S 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5708 -2.7917 0.0000 Se 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5417 -4.0625 0.0000 Te 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5708 -5.4667 0.0000 Po 0 0 0 0 0 4 0 0 0 0 0 0 - 10.2625 -6.9167 0.0000 Ni 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5625 -8.2792 0.0000 Ru 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5625 -9.6667 0.0000 Os 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5958 -11.1208 0.0000 Eu 0 0 0 0 0 4 0 0 0 0 0 0 - 6.6167 -12.4375 0.0000 Yb 0 0 0 0 0 4 0 0 0 0 0 0 - 6.6042 -13.9542 0.0000 Am 0 0 0 0 0 4 0 0 0 0 0 0 - 6.6417 -15.3583 0.0000 No 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4041 1.1041 0.0000 Rf 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4292 -0.1167 0.0000 F 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4292 -1.5958 0.0000 Cl 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4083 -2.7917 0.0000 Br 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4500 -4.0500 0.0000 I 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4292 -5.4375 0.0000 At 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4292 -6.8958 0.0000 Co 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4833 -8.2500 0.0000 Rh 0 0 0 0 0 4 0 0 0 0 0 0 - 8.5125 -9.6958 0.0000 Ir 0 0 0 0 0 4 0 0 0 0 0 0 - 8.5067 -11.1216 0.0000 Gd 0 0 0 0 0 4 0 0 0 0 0 0 - 8.5292 -12.4125 0.0000 Lu 0 0 0 0 0 4 0 0 0 0 0 0 - 8.4958 -13.9550 0.0000 Cm 0 0 0 0 0 4 0 0 0 0 0 0 - 8.5250 -15.3391 0.0000 Lr 0 0 0 0 0 4 0 0 0 0 0 0 - 10.2767 -13.9216 0.0000 Hg 0 0 0 0 0 4 0 0 0 0 0 0 - 12.0292 -15.3375 0.0000 Au 0 0 0 0 0 4 0 0 0 0 0 0 -M END -> -_Elements_val_4 - -$$$$ - - ACD/Labs0630051757 - - 16 14 0 0 0 0 0 0 0 0 3 V2000 - 1.7383 -24.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6487 -24.3639 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.6188 -25.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0592 -24.7657 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3629 -23.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1835 -23.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7383 -23.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1835 -23.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6795 -24.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5899 -24.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4831 -25.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5987 -24.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9023 -23.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7230 -23.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6795 -23.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7230 -23.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 1 1 0 0 0 0 - 8 6 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 9 2 0 0 0 0 - 16 14 2 0 0 0 0 -M CHG 2 2 1 4 -1 -M RAD 2 7 2 8 2 -M END -> -_Tech_Man_Chapt_IV_b_Step_4_rad - -$$$$ - - ACD/Labs0701051612 - -147122 0 0 0 0 0 0 0 0 5 V2000 - 2.1190 -10.0088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2492 -10.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8497 -9.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1797 -10.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7803 -10.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0595 -8.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0595 -10.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1866 -20.9869 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3169 -20.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9174 -20.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2474 -21.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8479 -21.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1271 -19.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1271 -21.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0852 -12.5561 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2154 -12.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8159 -11.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1459 -12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7464 -12.8266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0257 -11.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0257 -13.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0852 -15.4528 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2154 -15.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8159 -14.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1459 -15.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7464 -15.7233 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0257 -14.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0257 -16.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0063 -18.0903 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.1365 -18.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7370 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0670 -18.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6675 -18.3608 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9468 -17.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9468 -18.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5624 -10.4146 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6926 -10.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2931 -9.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6231 -10.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2236 -10.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5029 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5029 -11.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5173 -21.3927 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6475 -21.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2481 -20.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5781 -21.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1786 -21.6632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4578 -20.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4578 -22.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5286 -12.9619 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6588 -12.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2593 -12.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5893 -13.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1898 -13.2324 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -11.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -13.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5286 -15.8586 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6588 -15.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2593 -15.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5893 -16.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1898 -16.1291 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -14.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -16.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5060 -18.4960 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6363 -18.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2368 -17.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5668 -18.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1673 -18.7665 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4465 -17.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4465 -19.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0739 -23.6808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2042 -23.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8047 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1347 -23.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7352 -23.9513 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0144 -22.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0144 -24.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5736 -24.0865 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.7039 -24.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3044 -23.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6344 -24.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2349 -24.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5142 -23.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5142 -24.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1415 -26.9269 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2718 -26.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8723 -26.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2023 -27.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8028 -27.1974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0820 -25.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0820 -27.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5849 -27.3326 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.7152 -27.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3157 -26.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6457 -27.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2462 -27.6031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.5254 -26.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5254 -28.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5849 -30.4773 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.7152 -30.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3157 -29.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6457 -30.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2462 -30.7478 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 13.5254 -29.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5254 -31.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1753 -30.4435 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3056 -30.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9061 -29.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2361 -30.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8366 -30.7140 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1158 -29.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1158 -31.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2092 -33.2387 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3394 -33.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9399 -32.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2699 -33.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8704 -33.5092 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1497 -32.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1497 -34.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5874 -34.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6075 -33.2387 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.7377 -33.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3382 -32.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6682 -33.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2687 -33.5092 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 13.5480 -32.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5480 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0 0 0 0 0 2 V2000 - 4.5538 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6186 -6.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6834 -7.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7482 -6.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8130 -7.7208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.8778 -8.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8919 -13.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9567 -11.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0215 -13.1409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0863 -11.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1511 -13.1409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2159 -11.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -12.2518 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 3 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 -M CHG 2 5 1 13 1 -M END -> -_Tech_Man_Figure10 - -$$$$ - - -ISIS- 07080408442D - - 23 18 0 0 0 0 0 0 0 0999 V2000 - -4.1322 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3433 1.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8780 1.2133 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.9763 2.3131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9763 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9961 2.3131 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 0.9961 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3581 0.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1471 1.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 1.7098 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5140 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5140 0.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4865 2.8097 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 10.4865 0.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6399 -3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4289 -2.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8941 -2.5845 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7958 -1.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7958 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7683 -1.4847 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 10.7683 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3437 1.8450 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0647 -2.3519 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 18 1 0 0 0 0 - 21 19 2 0 0 0 0 -M CHG 3 3 1 22 1 23 1 -M ISO 3 6 15 13 15 20 15 -M END -> -_Tech_Man_Figure11-1 - -$$$$ - - ACD/Labs0706041253 - - 32 27 0 0 0 0 0 0 0 0 2 V2000 - 8.9324 -13.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3288 -13.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9938 -14.9061 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3288 -16.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2674 -14.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9324 -15.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9806 -13.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9806 -16.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9161 -14.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8034 -15.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0139 -14.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4102 -13.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0752 -14.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4102 -16.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3489 -14.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0139 -15.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0621 -13.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0621 -16.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9976 -14.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8849 -15.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2618 -17.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6582 -17.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3232 -18.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6582 -19.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5968 -18.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2618 -19.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2537 -17.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3100 -19.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1328 -18.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1328 -19.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9699 -15.1571 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 21.1849 -18.5900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 1 2 0 0 0 0 - 8 6 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 8 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 13 1 0 0 0 0 - 11 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 11 1 0 0 0 0 - 18 16 2 0 0 0 0 - 19 17 2 0 0 0 0 - 20 18 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 23 1 0 0 0 0 - 21 25 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 21 2 0 0 0 0 - 28 26 1 0 0 0 0 - 29 27 1 0 0 0 0 - 30 28 2 0 0 0 0 -M CHG 3 3 1 31 1 32 1 -M END -> -_Tech_Man_Figure11-2 - -$$$$ - - ACD/Labs0708041000 - - 41 36 0 0 0 0 0 0 0 0 2 V2000 - 3.3928 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4860 -5.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4860 -6.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5793 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6725 -5.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7658 -4.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6725 -6.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7658 -3.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8590 -5.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7658 -6.9374 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.3969 -5.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1346 -8.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8590 -7.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7253 -4.0295 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.8186 -4.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8186 -5.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -4.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0983 -4.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0983 -2.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1915 -4.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0983 -6.5542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.7295 -5.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4671 -7.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1915 -7.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8155 -10.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9087 -10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9087 -11.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0020 -10.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0952 -10.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1885 -10.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0952 -11.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1885 -8.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2817 -10.6344 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.1885 -12.5280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8197 -11.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5573 -13.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2817 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1303 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 19.9756 -11.9184 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 6 2 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0 0 0 0 0 0 0 0 0 0 0 0 - -0.3391 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3391 1.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8049 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8049 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9489 -0.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9489 1.6938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8966 -4.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7526 -5.2065 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - -4.8966 -6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9198 -6.3315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8635 -3.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7198 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7198 -4.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5758 -6.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5758 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5682 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5682 -4.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7122 -6.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7122 -3.8855 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3489 -3.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4929 -4.9923 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 5.3489 -6.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3257 -6.1174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3821 -3.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5257 -5.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5257 -4.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6697 -6.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6697 -3.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8137 -5.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8137 -4.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9577 -6.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9577 -3.6713 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7038 -0.1115 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 5.5598 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5366 -1.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5929 1.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7366 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7366 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8806 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8806 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0246 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0246 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1686 -1.4325 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.1686 1.2095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6208 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17 15 1 0 0 0 0 - 18 15 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 18 2 0 0 0 0 - 19 20 1 0 0 0 0 - 21 19 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 7 2 0 0 0 0 - 10 8 1 0 0 0 0 - 11 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 2 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 1 0 0 0 0 - 31 28 1 0 0 0 0 - 32 30 1 0 0 0 0 - 33 31 2 0 0 0 0 - 32 33 1 0 0 0 0 - 34 32 2 0 0 0 0 - 35 33 1 0 0 0 0 - 36 34 1 0 0 0 0 - 37 35 2 0 0 0 0 - 36 37 1 0 0 0 0 - 38 36 2 0 0 0 0 - 39 37 1 0 0 0 0 - 13 11 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 22 20 1 0 0 0 0 - 23 21 1 0 0 0 0 - 24 22 2 0 0 0 0 - 23 24 1 0 0 0 0 - 25 23 2 0 0 0 0 - 26 24 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 40 1 0 0 0 0 - 43 40 1 0 0 0 0 - 44 42 2 0 0 0 0 - 45 43 1 0 0 0 0 - 44 45 1 0 0 0 0 - 46 44 1 0 0 0 0 - 47 45 2 0 0 0 0 - 48 46 2 0 0 0 0 - 49 47 1 0 0 0 0 - 48 49 1 0 0 0 0 - 50 48 1 0 0 0 0 - 51 49 2 0 0 0 0 - 52 40 1 0 0 0 0 -M CHG 6 2 1 15 1 26 -1 28 1 40 1 50 1 -M END -> -_Tech_Man_Figure11-4 - -$$$$ - - -ISIS- 07080408452D - - 27 27 0 0 0 0 0 0 0 0999 V2000 - -4.4022 1.3491 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -3.5694 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5130 2.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3694 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3694 2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2254 0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2254 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0814 0.6886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0814 2.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5836 1.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4164 0.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4727 2.7007 0.0000 C 0 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3014 2.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8418 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8418 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 0.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5625 1.1996 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5625 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5437 0.2340 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9733 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5437 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9229 0.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 2.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2832 0.4613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9229 -0.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9229 1.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7710 -0.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8348 -3.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8348 -3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4787 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4787 -4.1447 0.0000 N 0 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0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8129 -3.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0880 -1.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1732 -3.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8129 -2.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6610 -1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0880 -4.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25 21 1 0 0 0 0 - 26 18 2 0 0 0 0 - 27 25 1 0 0 0 0 - 28 25 1 0 0 0 0 - 29 20 1 0 0 0 0 - 30 22 1 0 0 0 0 - 11 3 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 10 1 0 0 0 0 - 14 5 1 0 0 0 0 - 15 9 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 31 33 1 0 0 0 0 - 32 34 1 0 0 0 0 - 33 35 2 0 0 0 0 - 34 36 2 0 0 0 0 - 35 36 1 0 0 0 0 - 38 37 2 0 0 0 0 - 32 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 39 1 0 0 0 0 - 40 36 1 0 0 0 0 - 41 33 1 0 0 0 0 - 42 40 1 0 0 0 0 - 43 40 1 0 0 0 0 - 44 39 1 0 0 0 0 - 45 41 1 0 0 0 0 - 2 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 2 0 0 0 0 - 20 21 1 0 0 0 0 - 23 22 1 0 0 0 0 - 17 22 1 0 0 0 0 - 24 23 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 24 1 0 0 0 0 - 46 48 1 0 0 0 0 - 47 49 1 0 0 0 0 - 48 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 50 51 1 0 0 0 0 - 53 52 2 0 0 0 0 - 47 52 1 0 0 0 0 - 54 53 1 0 0 0 0 - 46 47 2 0 0 0 0 - 46 54 1 0 0 0 0 - 55 51 2 0 0 0 0 - 56 48 2 0 0 0 0 - 57 55 1 0 0 0 0 - 58 50 1 0 0 0 0 - 59 54 1 0 0 0 0 - 60 49 1 0 0 0 0 -M END -> -_Tech_Man_Figure12 - -$$$$ - - ACD/Labs0706041313 - - 11 12 0 0 0 0 0 0 0 0 1 V2000 - 7.3431 -4.5761 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3431 -5.9061 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1913 -3.9111 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1913 -6.5711 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0395 -4.5761 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0395 -5.9061 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6080 -6.3172 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3898 -5.2412 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6081 -4.1651 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8877 -6.5711 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1912 -2.5811 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 2 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 1 2 2 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 3 2 0 0 0 0 -M END -> -_Tech_Man_Figure13 - -$$$$ - - -ISIS- 07080408472D - - 30 27 0 0 0 0 0 0 0 0999 V2000 - -3.6710 1.3232 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.7271 1.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3590 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3356 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7831 1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7877 2.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8391 1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1048 1.3232 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7717 1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7717 0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5175 1.1607 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5695 1.1607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9094 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8859 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6262 1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6215 2.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5702 1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5141 1.1607 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.2890 2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2327 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7430 -2.3760 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.6909 -2.3760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3511 -1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3746 -2.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6342 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6390 -1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6903 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2537 -2.3760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.9159 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9159 -3.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8 10 1 0 0 0 0 - 2 5 1 0 0 0 0 - 12 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 1 2 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 1 3 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 4 1 0 0 0 0 - 22 25 1 0 0 0 0 - 25 26 2 0 0 0 0 - 25 27 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 24 1 0 0 0 0 -M CHG 3 1 1 18 1 28 1 -M END -> -_Tech_Man_Figure14 - -$$$$ - - -ISIS- 07080408492D - - 27 24 0 0 0 0 0 0 0 0999 V2000 - -4.6752 1.5583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -3.5819 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5819 -0.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4887 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3954 0.9271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3022 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3954 -0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3022 2.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7911 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3022 -0.9664 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 0.3290 0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9334 -2.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7911 -1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6442 1.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7375 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7375 -0.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8307 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9240 0.7784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0172 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9240 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0172 2.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1104 0.7784 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0172 -1.1152 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 9.6484 -0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3860 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1104 -1.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8043 -0.5056 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 13 10 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 6 1 0 0 0 0 - 10 7 1 0 0 0 0 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0 0 0 0 - -2.5467 -6.4691 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5495 -7.3923 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3540 -6.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9666 -4.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9355 -7.3956 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9458 -5.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9458 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -6.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1458 -6.5459 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5500 -6.0917 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -7.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1458 -7.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -6.0792 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 9 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 17 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 12 16 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 25 26 2 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 28 31 1 0 0 0 0 - 28 32 1 0 0 0 0 -M END -> -_Tech_Man_Figure18 - -$$$$ - - ACD/Labs0706041433 - - 4 3 0 0 0 0 0 0 0 0 3 V2000 - 6.9139 -5.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9139 -6.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8250 -7.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0169 -7.3498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 -A 3 -ND2 -M END -> -_Tech_Man_Figure19 - -$$$$ - - ACD/Labs0616051114 - - 12 10 0 0 0 0 0 0 0 0 1 V2000 - 7.1880 -7.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6788 -7.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0093 -9.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0585 -9.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8797 -10.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1880 -10.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7766 -7.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2674 -7.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5979 -9.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6471 -9.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4683 -10.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7766 -10.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 1 0 0 0 - 2 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 1 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 10 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 1 0 0 0 - 7 9 1 0 0 0 0 - 9 12 1 6 0 0 0 -M END -> -_Tech_Man_Figure20-plus - -$$$$ - - ACD/Labs0706041623 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 8.8223 -7.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3131 -7.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6436 -8.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6928 -8.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5140 -9.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8223 -9.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 1 0 0 0 - 2 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 1 3 1 0 0 0 0 - 6 3 1 0 0 0 0 -M END -> -_Tech_Man_Figure20 - -$$$$ - - ACD/Labs0708040930 - - 24 20 0 0 0 0 0 0 0 0 2 V2000 - 6.3919 -3.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3239 -3.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9923 -4.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3239 -5.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7235 -4.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3919 -5.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9937 -3.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8129 -3.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4813 -4.5705 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8129 -5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3253 -4.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9937 -5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6180 -3.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4936 -3.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1620 -4.5592 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4936 -5.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9496 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6180 -5.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7308 -2.4008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7382 -3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5575 -3.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2259 -4.5705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.5575 -5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0699 -4.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 5 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 2 0 0 0 0 - 7 11 1 0 0 0 0 - 12 11 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 15 2 0 0 0 0 - 13 17 1 0 0 0 0 - 18 17 1 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 2 0 0 0 0 - 20 24 1 0 0 0 0 - 19 21 1 0 0 0 0 -M CHG 1 22 1 -M END -> -_Tech_Man_Figure21 - -$$$$ - - ACD/Labs0708040930 - - 48 40 0 0 0 0 0 0 0 0 2 V2000 - 6.3919 -7.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3239 -7.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9923 -8.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3239 -9.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7235 -8.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3919 -9.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9937 -7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8129 -7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4813 -8.7746 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8129 -9.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3253 -8.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9937 -9.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8885 -7.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7641 -7.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4325 -8.4928 0.0000 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7641 -9.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2201 -8.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8885 -9.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0014 -6.3344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0088 -7.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8280 -7.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4964 -8.5041 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.8280 -9.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3404 -8.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3468 -11.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2788 -11.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9472 -13.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2788 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C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0248 -13.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 6 0 0 0 - 3 4 1 1 0 0 0 - 5 3 2 0 0 0 0 - 5 1 1 1 0 0 0 - 5 6 1 6 0 0 0 - 9 8 1 6 0 0 0 - 9 10 1 1 0 0 0 - 11 9 2 0 0 0 0 - 11 7 1 1 0 0 0 - 11 12 1 6 0 0 0 - 15 14 1 6 0 0 0 - 15 16 1 1 0 0 0 - 17 15 2 0 0 0 0 - 17 13 1 1 0 0 0 - 17 18 1 6 0 0 0 - 22 21 1 6 0 0 0 - 22 23 1 1 0 0 0 - 24 22 2 0 0 0 0 - 24 20 1 1 0 0 0 - 19 21 1 0 0 0 0 - 27 26 1 6 0 0 0 - 27 28 1 1 0 0 0 - 29 27 2 0 0 0 0 - 29 25 1 6 0 0 0 - 29 30 1 1 0 0 0 - 33 32 1 6 0 0 0 - 33 34 1 1 0 0 0 - 35 33 2 0 0 0 0 - 35 31 1 6 0 0 0 - 35 36 1 1 0 0 0 - 39 38 1 6 0 0 0 - 39 40 1 1 0 0 0 - 41 39 2 0 0 0 0 - 41 37 1 6 0 0 0 - 41 42 1 1 0 0 0 - 46 45 1 6 0 0 0 - 46 47 1 1 0 0 0 - 48 46 2 0 0 0 0 - 48 44 1 6 0 0 0 - 43 45 1 0 0 0 0 -M CHG 2 22 1 46 1 -M END -> -_Tech_Man_Figure21a - -$$$$ - - -ISIS- 07080408522D - - 16 12 0 0 0 0 0 0 0 0999 V2000 - -4.0308 1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8559 0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3190 1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4939 0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0569 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2318 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4067 1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5816 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7956 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7956 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6207 -4.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4458 -3.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1718 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1718 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0031 -4.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1780 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 6 5 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 -M RAD 4 4 2 6 2 9 2 15 2 -M END -> -_Tech_Man_Figure22 - -$$$$ - - -ISIS- 07080408532D - - 28 24 0 0 0 0 0 0 0 0999 V2000 - -1.4216 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7262 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7262 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4216 0.8933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.1171 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1874 0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4919 0.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5584 2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2538 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2538 -1.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5584 0.9159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.8629 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1674 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4719 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7834 -2.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0880 -4.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0880 -5.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7834 -3.6895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4789 -4.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8256 -3.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8256 -2.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5182 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2137 -4.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2137 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5182 -3.6280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.8227 -4.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1273 -3.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1273 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 18 15 1 1 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 4 1 1 1 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 11 8 1 1 0 0 0 - 12 11 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 23 1 0 0 0 0 - 25 22 1 1 0 0 0 - 26 25 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 2 0 0 0 0 -M RAD 4 7 2 12 2 21 2 26 2 -M END -> -_Tech_Man_Figure23 - -$$$$ - - -ISIS- 07080408542D - - 18 18 0 0 0 0 0 0 0 0999 V2000 - -0.9263 -4.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7813 -3.2638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9263 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7838 -4.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7838 -1.7828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.6389 -3.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7838 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2648 -0.9277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4915 -3.2638 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5597 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7047 -3.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.5597 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2699 -4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2699 -1.9240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.1249 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2699 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7509 -1.0689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9946 -3.4050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 5 8 1 6 0 0 0 - 2 9 1 1 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 6 5 1 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3517 -13.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8500 -13.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7402 -12.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1394 -14.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 6 0 0 0 - 3 4 1 1 0 0 0 - 5 3 2 0 0 0 0 - 6 5 2 0 0 0 0 - 6 1 1 1 0 0 0 - 6 7 1 6 0 0 0 - 10 9 1 1 0 0 0 - 10 11 1 6 0 0 0 - 12 10 2 0 0 0 0 - 13 12 2 0 0 0 0 - 13 8 1 6 0 0 0 - 13 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 2 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 22 20 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 1 0 0 0 0 - 26 24 2 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 2 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 1 0 0 0 0 - 33 32 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 33 2 0 0 0 0 - 36 35 2 0 0 0 0 - 31 36 1 0 0 0 0 - 37 36 1 0 0 0 0 - 39 38 1 6 0 0 0 - 39 40 1 1 0 0 0 - 41 39 2 0 0 0 0 - 42 41 2 0 0 0 0 - 43 42 2 0 0 0 0 - 43 44 1 1 0 0 0 - 43 45 1 6 0 0 0 -M END -> -_Tech_Man_Figure26 - -$$$$ - - ACD/Labs0707041805 - - 6 6 0 0 0 0 0 0 0 0 1 V2000 - 7.2438 -5.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2438 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8570 -5.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0444 -8.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0444 -3.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1994 -5.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 1 0 0 0 - 1 5 1 6 0 0 0 - 3 6 1 1 0 0 0 -M END -> -_Tech_Man_Figure27 - -$$$$ - - -ISIS- 07080408562D - - 18 18 0 0 0 0 0 0 0 0999 V2000 - -1.9733 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1972 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4211 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3175 -4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9232 -4.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1972 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5414 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6617 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2674 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5598 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3359 -1.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1119 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2155 -3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4562 -3.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3359 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9916 0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2155 -5.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8004 -3.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8 4 1 0 0 0 0 - 9 5 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 4 1 2 0 0 0 0 - 5 3 2 0 0 0 0 - 6 2 2 0 0 0 0 - 7 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 13 10 2 0 0 0 0 - 14 12 2 0 0 0 0 - 15 11 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 14 1 0 0 0 0 -M END -> -_Tech_Man_Figure28 - -$$$$ - - ACD/Labs0322051748 - - 13 16 0 0 0 0 0 0 0 0 1 V2000 - 8.6655 -8.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6655 -10.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6655 -11.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2433 -10.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0877 -10.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1965 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5256 -8.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4788 -11.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9711 -13.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4748 -13.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9767 -11.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8523 -8.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2589 -7.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 6 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 5 1 1 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 4 7 1 6 0 0 0 - 4 8 1 6 0 0 0 - 9 8 1 0 0 0 0 - 3 9 1 1 0 0 0 - 3 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 5 11 1 6 0 0 0 - 5 12 1 6 0 0 0 - 12 13 1 0 0 0 0 - 1 13 1 1 0 0 0 -M END -> -_Tech_Man_Figure29 - -$$$$ - - ACD/Labs0707041259 - - 4 3 0 0 0 0 0 0 0 0 3 V2000 - 9.8045 -9.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5224 -8.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2404 -9.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9583 -8.1547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -A 1 -DS -M END -> -_Tech_Man_FigureA3-2 - -$$$$ - - ACD/Labs0707041258 - - 6 4 0 0 0 0 0 0 0 0 2 V2000 - 6.0492 -6.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6486 -6.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8372 -5.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6250 -6.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2244 -6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4130 -5.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 -M ISO 2 3 15 6 17 -M END -> -_Tech_Man_FigureA3-3 - -$$$$ - - -ISIS- 07060413122D - - 60 64 0 0 0 0 0 0 0 0999 V2000 - -0.6233 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6198 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2647 1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2577 -0.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8984 1.0855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.8991 0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0790 0.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5140 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0775 1.3222 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5370 -0.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2683 2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1784 0.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5334 -0.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5440 1.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3014 2.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8418 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8418 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 0.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5625 1.1996 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5625 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5437 0.2340 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9733 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5437 1.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9229 0.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2022 2.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2832 0.4613 0.0000 H 0 0 0 0 0 0 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24 1 0 0 0 0 - 19 20 2 0 0 0 0 - 25 20 1 0 0 0 0 - 29 28 2 0 0 0 0 - 27 28 1 0 0 0 0 - 30 29 1 0 0 0 0 - 31 29 1 0 0 0 0 - 32 27 1 0 0 0 0 - 33 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 34 33 2 0 0 0 0 - 35 33 1 0 0 0 0 - 36 34 1 0 0 0 0 - 37 36 2 0 0 0 0 - 38 37 1 0 0 0 0 - 38 35 2 0 0 0 0 - 39 30 2 0 0 0 0 - 40 30 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 31 2 0 0 0 0 - 43 31 1 0 0 0 0 - 44 43 1 0 0 0 0 - 48 49 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 2 0 0 0 0 - 45 46 1 0 0 0 0 - 50 51 1 0 0 0 0 - 51 52 2 0 0 0 0 - 51 53 1 0 0 0 0 - 53 54 1 0 0 0 0 -M CHG 4 3 1 17 1 20 1 25 -1 -M END -> -_Tech_Man_FigureA5-2 - -$$$$ - - -ISIS- 06210510042D - - 15 12 0 0 0 0 0 0 0 0999 V2000 - -1.8792 -0.4667 0.0000 Se 0 2 0 0 0 0 0 0 0 0 0 0 - -1.0542 -0.4667 0.0000 Te 0 5 0 0 0 0 0 0 0 0 0 0 - -2.7042 -0.4667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.8833 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8833 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7417 -0.4042 0.0000 S 0 2 3 0 0 0 0 0 0 0 0 0 - 2.5667 -0.4042 0.0000 Se 0 5 0 0 0 0 0 0 0 0 0 0 - 0.9167 -0.4042 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 1.7375 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7375 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0792 -0.4042 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - 5.9042 -0.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2542 -0.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0750 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0750 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 6 7 1 0 0 0 0 - 11 15 1 0 0 0 0 -M CHG 8 1 2 2 -1 3 -1 6 2 7 -1 8 -1 11 1 12 -1 -M CHG 1 13 -1 -M END -> -_Tech_Man_Table_01_4&5 - -$$$$ - - -ISIS- 06210510162D - - 65 54 0 0 0 0 0 0 0 0999 V2000 - -3.7083 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2167 1.9667 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - -3.3917 1.9667 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - -2.9833 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9875 0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0333 2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2750 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4792 0.2333 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 - -0.8958 -0.3500 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 - -3.7042 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6750 -0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9917 2.2667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.4000 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3958 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3500 3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1083 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9042 0.5333 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6792 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3409 -7.5116 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -1.3479 -6.0598 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1121 -6.0664 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.1007 -6.0972 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -1.3441 -4.5668 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0133 -7.3158 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.0062 -5.8639 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4663 -5.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2535 -5.9014 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.0101 -4.3710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.1075 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0437 -5.6556 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5038 -5.6622 0.0000 As 0 3 0 0 0 0 0 0 0 0 0 0 - 7.2910 -5.6931 0.0000 As 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0476 -4.1626 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 14.7425 -6.9116 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 - 14.7354 -5.4598 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 16.1954 -5.4664 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.9827 -5.4972 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.7393 -3.9668 0.0000 Sb 0 3 0 0 0 0 0 0 0 0 0 0 - -1.4325 -11.7950 0.0000 Se 0 5 0 0 0 0 0 0 0 0 0 0 - -1.4396 -10.3431 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0204 -10.3497 0.0000 Te 0 3 0 0 0 0 0 0 0 0 0 0 - -3.1923 -10.3806 0.0000 Te 0 5 0 0 0 0 0 0 0 0 0 0 - -1.4357 -8.8501 0.0000 Se 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3091 -11.6075 0.0000 Si 0 5 0 0 0 0 0 0 0 0 0 0 - 4.3021 -10.1556 0.0000 V 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7621 -10.1622 0.0000 Ge 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5493 -10.1931 0.0000 Ge 0 5 0 0 0 0 0 0 0 0 0 0 - 4.3059 -8.6626 0.0000 Si 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5958 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4208 1.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.8292 1.9333 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 8.6542 1.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0042 0.6333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2625 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0875 -1.0292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6708 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0458 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2208 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4958 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6667 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3258 -0.8908 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 14.3187 0.5611 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 15.7788 0.5545 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.5660 0.5236 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 14.3226 2.0540 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 30 33 2 0 0 0 0 - 12 13 2 0 0 0 0 - 34 35 1 0 0 0 0 - 13 14 1 0 0 0 0 - 35 36 2 0 0 0 0 - 2 3 1 0 0 0 0 - 35 37 1 0 0 0 0 - 12 15 1 0 0 0 0 - 35 38 2 0 0 0 0 - 14 16 2 0 0 0 0 - 39 40 1 0 0 0 0 - 3 4 2 0 0 0 0 - 40 41 2 0 0 0 0 - 16 17 1 0 0 0 0 - 40 42 1 0 0 0 0 - 40 43 2 0 0 0 0 - 14 18 1 0 0 0 0 - 18 11 2 0 0 0 0 - 44 45 1 0 0 0 0 - 4 5 1 0 0 0 0 - 45 46 2 0 0 0 0 - 45 47 1 0 0 0 0 - 19 20 1 0 0 0 0 - 45 48 2 0 0 0 0 - 3 6 1 0 0 0 0 - 20 21 2 0 0 0 0 - 49 50 1 0 0 0 0 - 50 51 1 0 0 0 0 - 20 22 1 0 0 0 0 - 51 52 1 0 0 0 0 - 5 7 2 0 0 0 0 - 50 53 1 0 0 0 0 - 20 23 2 0 0 0 0 - 54 55 1 0 0 0 0 - 7 8 1 0 0 0 0 - 55 56 1 0 0 0 0 - 24 25 1 0 0 0 0 - 54 57 1 0 0 0 0 - 57 58 1 0 0 0 0 - 25 26 2 0 0 0 0 - 56 59 1 0 0 0 0 - 8 9 1 0 0 0 0 - 55 60 1 1 0 0 0 - 25 27 1 0 0 0 0 - 61 62 1 0 0 0 0 - 25 28 2 0 0 0 0 - 62 63 2 0 0 0 0 - 5 10 1 0 0 0 0 - 62 64 1 0 0 0 0 - 10 1 2 0 0 0 0 - 62 65 2 0 0 0 0 -M CHG 8 2 1 9 -1 12 1 17 -1 19 -1 21 1 22 -1 23 1 -M CHG 8 24 -1 27 -1 28 1 29 -1 31 1 32 -1 33 1 34 -1 -M CHG 8 35 -1 36 1 37 -1 38 1 39 -1 41 1 42 -1 43 1 -M CHG 8 44 -1 46 1 47 -1 48 1 51 1 53 -1 61 -1 63 1 -M CHG 2 64 -1 65 1 -M RAD 2 54 2 55 2 -M END -> -_Tech_Man_Table01_1-3 - -$$$$ - - -ISIS- 06210510042D - - 15 12 0 0 0 0 0 0 0 0999 V2000 - -1.8792 -0.4667 0.0000 Se 0 2 0 0 0 0 0 0 0 0 0 0 - -1.0542 -0.4667 0.0000 Te 0 5 0 0 0 0 0 0 0 0 0 0 - -2.7042 -0.4667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.8833 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8833 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7417 -0.4042 0.0000 S 0 2 3 0 0 0 0 0 0 0 0 0 - 2.5667 -0.4042 0.0000 Se 0 5 0 0 0 0 0 0 0 0 0 0 - 0.9167 -0.4042 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 1.7375 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7375 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0792 -0.4042 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - 5.9042 -0.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2542 -0.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0750 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0750 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 6 7 1 0 0 0 0 - 11 15 1 0 0 0 0 -M CHG 8 1 2 2 -1 3 -1 6 2 7 -1 8 -1 11 1 12 -1 -M CHG 1 13 -1 -M END -> -_Tech_Man_Table01_4&5 - -$$$$ - - ACD/Labs0621051131 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 14.3708 -4.4972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4303 -4.4972 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8279 -4.4972 0.0000 Si 0 0 0 0 0 2 0 0 0 0 0 0 - 18.0677 -4.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M END -> -_Tech_Man_Table02-1-2_S_P_Si - -$$$$ - - ACD/Labs0621051226 - -252188 0 0 0 0 0 0 0 0 14 V2000 - 2.0739 -3.3137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.9130 -3.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3926 -3.3137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.0739 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -3.3025 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 6.4358 -3.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9155 -3.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9130 -4.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9725 -4.6437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9756 -4.6437 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 4.0464 -4.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3795 -4.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4390 -4.6775 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 8.5548 -4.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6256 -4.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8719 -5.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9314 -5.6168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9345 -5.6168 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.0053 -5.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8719 -6.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9314 -6.9523 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0585 -6.9523 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.0351 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0351 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5075 -6.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5670 -6.7832 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 8.6941 -6.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1666 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8961 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8679 -8.2392 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9386 -8.2392 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2348 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2348 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5598 -8.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -8.1265 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 8.5661 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8366 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6086 -12.9402 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6794 -12.9402 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.9756 -12.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6669 -12.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7264 -12.8440 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 8.7859 -12.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8987 -17.6250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9582 -17.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9726 -17.6250 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0351 -17.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9449 -18.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5906 -17.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6501 -17.5687 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 8.7772 -17.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1666 -17.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0652 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8792 -20.8787 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9499 -20.8787 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2348 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2348 -21.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6838 -20.7660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -20.7660 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.0958 -20.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0958 -21.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8791 -22.5940 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9499 -22.5940 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2348 -22.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6838 -22.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -22.4813 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 9.1522 -22.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8791 -23.8831 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9499 -23.8831 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2348 -23.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6838 -23.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -23.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0057 -23.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7885 -10.7471 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8823 -10.7471 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.8823 -9.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8823 -11.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9761 -10.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4156 -10.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -10.5667 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 7.6193 -11.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8230 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90 1 0 0 0 0 - 11 10 1 0 0 0 0 -234233 2 0 0 0 0 -235234 1 0 0 0 0 - 12 11 1 0 0 0 0 - 94 93 1 0 0 0 0 - 95 94 1 0 0 0 0 -237236 1 0 0 0 0 -238237 1 0 0 0 0 -239237 1 0 0 0 0 -240237 1 0 0 0 0 - 96 95 2 0 0 0 0 - 14 13 2 0 0 0 0 -242241 1 0 0 0 0 -243242 1 0 0 0 0 -244242 1 0 0 0 0 - 15 14 3 0 0 0 0 - 98 97 2 0 0 0 0 - 99 98 2 0 0 0 0 -100 99 2 0 0 0 0 -246245 1 0 0 0 0 -247246 1 0 0 0 0 -248247 2 0 0 0 0 - 16 15 1 0 0 0 0 -102101 2 0 0 0 0 -250249 2 0 0 0 0 -251250 1 0 0 0 0 -252250 1 0 0 0 0 -103102 2 0 0 0 0 - 18 17 2 0 0 0 0 -254253 2 0 0 0 0 -255254 1 0 0 0 0 -256254 1 0 0 0 0 -105104 3 0 0 0 0 -106105 2 0 0 0 0 - 19 18 1 0 0 0 0 -258257 2 0 0 0 0 -259258 2 0 0 0 0 - 20 19 1 0 0 0 0 -108107 2 0 0 0 0 -261260 2 0 0 0 0 -262261 1 0 0 0 0 -263261 1 0 0 0 0 -109108 1 0 0 0 0 -110109 1 0 0 0 0 -265264 2 0 0 0 0 -266265 2 0 0 0 0 - 22 21 2 0 0 0 0 -112111 2 0 0 0 0 -268267 2 0 0 0 0 -269268 1 0 0 0 0 -270268 1 0 0 0 0 -113112 1 0 0 0 0 -114113 1 0 0 0 0 - 23 22 1 0 0 0 0 -272271 2 0 0 0 0 -273272 2 0 0 0 0 - 24 23 1 0 0 0 0 - 25 23 1 0 0 0 0 -275274 2 0 0 0 0 -276275 1 0 0 0 0 -277276 1 0 0 0 0 -116115 2 0 0 0 0 -117116 1 0 0 0 0 -118117 1 0 0 0 0 -119117 1 0 0 0 0 -279278 2 0 0 0 0 -280279 1 0 0 0 0 -281280 1 0 0 0 0 - 27 26 2 0 0 0 0 -283282 1 0 0 0 0 -284283 1 0 0 0 0 -285283 2 0 0 0 0 -M CHG 8 1 1 3 -1 22 1 23 -1 31 -1 32 1 39 -1 40 1 -M CHG 8 45 -1 47 1 55 -1 56 1 63 -1 64 1 69 -1 70 1 -M CHG 8 75 -1 76 1 85 -1 86 1 93 -1 95 1 101 -1 102 1 -M CHG 8 116 1 117 -1 120 -1 121 1 124 -1 125 1 127 -1 129 1 -M CHG 8 132 -1 133 1 136 -1 137 1 139 -1 140 1 142 -1 143 1 -M CHG 8 147 -1 148 1 151 -1 153 1 155 -1 156 1 159 1 160 -1 -M CHG 8 171 1 172 -1 175 -1 176 1 179 -1 180 1 182 -1 184 1 -M CHG 8 187 -1 188 1 191 -1 192 1 194 -1 195 1 197 -1 198 1 -M CHG 8 202 -1 203 1 206 -1 208 1 210 -1 211 1 214 1 215 -1 -M CHG 8 218 1 219 -1 222 -1 223 1 225 -1 227 1 230 -1 231 1 -M CHG 8 233 -1 234 1 236 -1 237 1 241 -1 242 1 245 -1 247 1 -M CHG 8 250 1 251 -1 253 -1 254 1 257 -1 258 1 260 -1 261 1 -M CHG 8 264 -1 265 1 267 -1 268 1 271 -1 272 1 282 -1 283 1 -M RAD 4 19 1 113 1 168 1 280 1 -M END -> -_Tech_Man_Table02-1_full - -$$$$ - - ACD/Labs0621051227 - - 33 25 0 0 0 0 0 0 0 0 3 V2000 - 1.6456 -1.6794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7051 -1.6794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1027 -1.6794 0.0000 Si 0 0 0 0 0 2 0 0 0 0 0 0 - 5.3425 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6045 -2.6525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6640 -2.6525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0616 -2.6525 0.0000 Si 0 4 0 0 0 0 0 0 0 0 0 0 - 5.4142 -2.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6045 -3.9880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6640 -3.9880 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7911 -3.9880 0.0000 Si 0 5 0 0 0 0 0 0 0 0 0 0 - 4.7677 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7677 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5749 -7.2668 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 2.5217 -7.2668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8179 -7.2668 0.0000 Si 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8804 -6.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9030 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6230 -8.7910 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 2.6938 -8.7910 0.0000 Si 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0914 -8.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6200 -5.8128 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 2.4541 -5.8128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7503 -5.8128 0.0000 Si 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3876 -5.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3519 -1.5103 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4114 -1.5103 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8091 -1.5103 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 12.0489 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3109 -2.4834 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3703 -2.4834 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7680 -2.4834 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 12.1205 -2.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 31 30 2 0 0 0 0 - 32 31 1 0 0 0 0 - 33 32 1 0 0 0 0 -M RAD 2 7 1 32 1 -M CHG 8 10 1 11 -1 14 -1 16 1 19 -1 20 1 22 -1 24 1 -M END -> -_Tech_Man_Table02-1a - -$$$$ - - ACD/Labs0621051437 - -320257 0 0 0 0 0 0 0 0 14 V2000 - 1.6569 -13.2020 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.5730 -13.2020 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.6537 -12.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6537 -13.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6437 -12.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0814 -10.9140 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.5918 -10.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7176 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7189 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8411 -30.3203 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.9826 -30.3203 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.6537 -31.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6181 -31.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9275 -30.2076 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 9.4522 -30.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5260 -31.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0539 -31.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3413 -27.9525 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.9192 -27.9525 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.5523 -28.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6857 -28.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3713 -27.8398 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 9.6143 -27.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4133 -28.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1892 -28.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3966 -23.0502 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 9.3014 -23.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8078 -22.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8078 -23.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9637 -22.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9637 -23.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4515 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4515 -2.6600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.1760 -2.6600 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1215 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4515 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8410 -1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8410 -3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4765 -4.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7245 -5.9034 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9787 -5.9034 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3638 -6.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7114 -4.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4859 -6.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2787 -8.4816 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9393 -8.4816 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.4878 -7.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4315 -9.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1816 -8.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2319 -11.0574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8557 -11.0640 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.8900 -11.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6169 -10.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0788 -1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0788 -2.5867 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.4532 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8734 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0788 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0559 -1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9432 -3.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4251 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6843 -5.5623 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.3405 -5.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4814 -6.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9432 -4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8305 -6.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9773 -8.3350 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.4081 -8.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9291 -8.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0108 -7.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8981 -9.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7095 -13.1569 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.6143 -13.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0558 -12.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3469 -12.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9556 -14.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9556 -15.8586 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0745 -15.8586 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.8510 -15.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9556 -17.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1196 -14.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9242 -17.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9612 -18.5723 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.5391 -18.5723 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.9242 -19.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3845 -17.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0194 -20.8911 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.6801 -20.8911 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.3413 -20.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8660 -20.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8083 -15.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8083 -16.1234 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.8026 -16.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8283 -16.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8083 -17.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8418 -14.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0193 -17.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6956 -18.4002 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 9.3518 -18.4002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9629 -19.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9545 -17.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3800 -20.9137 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 8.9798 -20.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3881 -20.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5825 -20.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4455 -25.5975 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.4743 -25.5975 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.4540 -26.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3619 -24.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3619 -26.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7429 -25.4284 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 8.8168 -25.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7627 -26.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5354 -24.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3664 -26.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6650 -22.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4229 -23.1066 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2263 -23.1066 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.6537 -23.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9675 -22.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8660 -23.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4384 -32.9352 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.4673 -32.9352 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.5523 -32.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7777 -33.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2492 -33.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0740 -32.8788 0.0000 O 0 0 0 0 0 4 0 0 0 0 0 0 - 9.7115 -32.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2104 -32.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4697 -33.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3695 -33.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4916 -13.2133 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 15.4077 -13.2133 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.4885 -12.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4885 -13.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4785 -12.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6758 -30.3316 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 14.8173 -30.3316 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 12.4885 -31.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4528 -31.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1760 -27.9638 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 14.7540 -27.9638 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.3870 -28.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5204 -28.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2862 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2862 -2.6713 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 16.0107 -2.6713 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9562 -2.6713 0.0000 C 0 0 0 0 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8.1436 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8556 -6.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9583 -4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6688 -7.0085 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.6702 -7.0085 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 8.9751 -7.0085 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 7.6705 -6.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7197 -9.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6292 -9.1630 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8819 -9.1630 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 6.4361 -8.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4657 -9.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2155 -9.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5557 -16.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5571 -16.8584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7180 -16.8584 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 9.5911 -17.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0025 -14.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9558 -14.9201 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1647 -14.9201 0.0000 C 0 4 0 0 0 0 0 0 0 0 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9.4114 -1.5103 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8091 -1.5103 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 12.0489 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3109 -2.4834 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3703 -2.4834 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7680 -2.4834 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 12.1205 -2.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6633 -4.6558 0.0000 Te 0 3 0 0 0 0 0 0 0 0 0 0 - 10.5343 -4.6558 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 - 8.4759 -5.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4403 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8662 -7.2707 0.0000 Te 0 3 0 0 0 0 0 0 0 0 0 0 - 10.8950 -7.2707 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 - 7.9800 -6.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2054 -8.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6769 -8.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8664 -2.2184 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 - 16.1513 -2.2184 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1657 -2.2184 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 14.1453 -1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8761 -1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8761 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0468 -4.5402 0.0000 Sb 0 5 0 0 0 0 0 0 0 0 0 0 - 16.3317 -4.5402 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3461 -4.5402 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 14.4158 -3.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4058 -4.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 31 30 2 0 0 0 0 - 32 31 1 0 0 0 0 - 33 32 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 34 2 0 0 0 0 - 37 35 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 38 1 0 0 0 0 - 41 38 1 0 0 0 0 - 42 39 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 44 1 0 0 0 0 - 46 43 1 0 0 0 0 - 47 45 1 0 0 0 0 - 48 45 1 0 0 0 0 - 50 49 1 0 0 0 0 - 51 50 1 0 0 0 0 - 52 49 1 0 0 0 0 - 53 51 2 0 0 0 0 -M RAD 2 7 1 32 1 -M CHG 8 10 1 11 -1 14 -1 16 1 19 -1 20 1 22 -1 24 1 -M CHG 8 34 1 35 -1 38 1 39 -1 43 -1 45 1 49 -1 51 1 -M END -> -_Tech_Man_Table02-Features - -$$$$ - - -ISIS- 06290512012D - -225210 0 0 0 0 0 0 0 0999 V2000 - -3.1807 3.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8443 2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6333 2.8217 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5296 2.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5728 1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8948 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1967 1.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1807 2.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3543 2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3581 3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0860 3.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6375 2.7301 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2588 2.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3103 1.6156 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CHG 8 5 -1 9 -1 15 -1 18 1 26 -1 29 1 38 -1 39 1 -M CHG 8 48 -1 49 1 58 -1 59 1 68 -1 69 1 78 -1 79 1 -M CHG 8 88 -1 89 1 98 -1 99 1 108 -1 109 1 118 -1 119 1 -M CHG 8 130 -1 131 1 142 -1 143 1 154 -1 155 1 166 -1 167 1 -M CHG 8 176 -1 177 1 186 -1 187 1 196 -1 197 1 206 -1 207 1 -M CHG 8 218 -1 219 1 230 -1 231 1 242 -1 243 1 257 1 258 -1 -M CHG 8 269 1 270 -1 281 1 282 -1 289 -1 292 1 300 -1 303 1 -M CHG 3 311 -1 314 1 321 -1 -M END -> -_Tech_Man_Table05_03-05 - -$$$$ - - ACD/Labs0629051514 - -132118 0 0 0 0 0 0 0 0 4 V2000 - 2.3992 -31.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4031 -30.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4031 -29.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4069 -31.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3954 -30.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3954 -29.5676 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.4107 -30.7267 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8312 -29.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4146 -30.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8497 -31.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2492 -28.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1785 -28.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9426 -30.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9464 -30.3465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9464 -29.1874 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9502 -30.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9387 -30.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9387 -29.1874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9541 -30.3465 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.3745 -29.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5337 -31.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9579 -29.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6995 -28.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6400 -28.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4703 -30.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4742 -30.3522 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4742 -29.1931 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4780 -30.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4665 -30.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4665 -29.1931 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 19.4818 -30.3522 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.9023 -29.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0614 -31.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4857 -29.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0903 -28.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0308 -28.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6275 -30.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6314 -30.2620 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6314 -29.1029 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6352 -30.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6237 -30.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6237 -29.1029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 26.6391 -30.2620 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.0595 -29.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2186 -31.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6429 -29.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2813 -28.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2218 -28.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3767 -35.1723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3805 -34.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3805 -33.4336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3844 -35.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3729 -34.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3729 -33.4336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3882 -34.5927 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8086 -33.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3920 -34.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8272 -35.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2267 -32.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1559 -32.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9200 -34.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9239 -34.2126 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9239 -33.0534 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9277 -34.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9162 -34.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9162 -33.0534 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9315 -34.2126 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.3520 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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6127 -34.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6011 -34.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6011 -32.9689 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 26.6165 -34.1281 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.0369 -33.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1961 -35.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6203 -33.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2587 -32.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1992 -32.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2228 -20.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0151 -21.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3519 -21.3998 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 4.0202 -20.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0202 -22.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1339 -20.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2416 -20.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9775 -21.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3143 -21.3885 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9827 -20.2308 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.9827 -22.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0964 -20.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7187 -24.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5110 -25.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8478 -25.5025 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 4.5162 -24.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5162 -26.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6298 -24.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2786 -24.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0145 -25.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3513 -25.4912 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.0196 -24.3335 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.0196 -26.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1333 -24.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0075 -22.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7998 -22.9890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1365 -22.9890 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 17.8049 -21.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8049 -24.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9186 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0 - 42 41 1 0 0 0 0 - 43 40 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 43 1 0 0 0 0 - 46 43 1 0 0 0 0 - 47 39 1 0 0 0 0 - 48 47 2 0 0 0 0 - 50 49 1 0 0 0 0 - 51 50 2 0 0 0 0 - 52 50 2 0 0 0 0 - 53 49 2 0 0 0 0 - 54 53 1 0 0 0 0 - 55 52 1 0 0 0 0 - 56 55 1 0 0 0 0 - 57 55 1 0 0 0 0 - 58 55 1 0 0 0 0 - 59 51 1 0 0 0 0 - 60 59 2 0 0 0 0 - 62 61 1 0 0 0 0 - 63 62 2 0 0 0 0 - 64 62 2 0 0 0 0 - 65 61 2 0 0 0 0 - 66 65 1 0 0 0 0 - 67 64 1 0 0 0 0 - 68 67 1 0 0 0 0 - 69 67 1 0 0 0 0 - 70 67 1 0 0 0 0 - 71 63 1 0 0 0 0 - 72 71 2 0 0 0 0 - 74 73 1 0 0 0 0 - 75 74 2 0 0 0 0 - 76 74 2 0 0 0 0 - 77 73 2 0 0 0 0 - 78 77 1 0 0 0 0 - 79 76 1 0 0 0 0 - 80 79 1 0 0 0 0 - 81 79 1 0 0 0 0 - 82 79 1 0 0 0 0 - 83 75 1 0 0 0 0 - 84 83 2 0 0 0 0 - 86 85 1 0 0 0 0 - 87 86 2 0 0 0 0 - 88 86 2 0 0 0 0 - 89 85 2 0 0 0 0 - 90 89 1 0 0 0 0 - 91 88 1 0 0 0 0 - 92 91 1 0 0 0 0 - 93 91 1 0 0 0 0 - 94 91 1 0 0 0 0 - 95 87 1 0 0 0 0 - 96 95 2 0 0 0 0 - 99 98 1 0 0 0 0 -100 99 2 0 0 0 0 -101 99 2 0 0 0 0 - 97 98 1 0 0 0 0 -102100 1 0 0 0 0 -105104 1 0 0 0 0 -106105 1 0 0 0 0 -107105 2 0 0 0 0 -103104 1 0 0 0 0 -108106 1 0 0 0 0 -111110 1 0 0 0 0 -112111 2 0 0 0 0 -113111 2 0 0 0 0 -109110 1 0 0 0 0 -114112 1 0 0 0 0 -117116 1 0 0 0 0 -118117 1 0 0 0 0 -119117 2 0 0 0 0 -115116 1 0 0 0 0 -120118 1 0 0 0 0 -123122 1 0 0 0 0 -124123 2 0 0 0 0 -125123 2 0 0 0 0 -121122 1 0 0 0 0 -126124 1 0 0 0 0 -129128 1 0 0 0 0 -130129 1 0 0 0 0 -131129 2 0 0 0 0 -127128 1 0 0 0 0 -132130 1 0 0 0 0 -M CHG 8 6 -1 7 1 18 -1 19 1 30 -1 31 1 42 -1 43 1 -M CHG 8 54 -1 55 1 66 -1 67 1 78 -1 79 1 90 -1 91 1 -M CHG 6 105 1 106 -1 117 1 118 -1 129 1 130 -1 -M END -> -_Tech_Man_Table05_05 - -$$$$ - - ACD/Labs0630051755 - -122114 0 0 0 0 0 0 0 0 5 V2000 - 2.4288 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6038 -2.5439 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.4072 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8003 -2.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4461 -3.6637 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2497 -4.6725 0.0000 N 0 3 0 0 0 0 0 0 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6 1 12 1 16 1 19 -1 20 1 25 -1 -M CHG 8 26 1 30 1 40 1 44 1 47 -1 48 1 54 1 58 1 -M CHG 8 61 -1 62 1 68 1 72 1 81 1 83 -1 85 -1 86 1 -M CHG 8 91 -1 92 1 97 1 104 -1 105 1 110 -1 111 1 116 1 -M END -> -_Tech_Man_Table05_05a - -$$$$ - - ACD/Labs0629051543 - -208188 0 0 0 0 0 0 0 0 5 V2000 - 2.2301 -4.0058 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8519 -4.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8519 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8519 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4738 -4.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2847 -5.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2565 -1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2301 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2301 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9802 -4.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4099 -3.9382 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.0317 -3.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0317 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0317 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6535 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17.3704 -6.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1178 -5.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1131 -4.3989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1510 -6.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0799 -6.1929 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3629 -5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3582 -4.4411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3961 -6.2351 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4149 -4.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5588 -8.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4884 -7.3528 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5209 -9.1468 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5920 -9.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7326 -7.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2220 -8.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2173 -7.4045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0526 -8.5833 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3867 -8.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2173 -9.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1246 -8.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1199 -7.3106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9552 -7.8882 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2893 -7.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1199 -9.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0179 -8.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0132 -7.1415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8485 -7.7192 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1826 -8.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0132 -9.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9299 -8.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9252 -7.1932 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9631 -8.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8920 -8.9872 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4653 -8.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4616 -8.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4569 -7.1368 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4948 -8.9308 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5135 -7.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4237 -8.9308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6184 -12.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6137 -11.0505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6516 -12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5805 -12.8445 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5117 -11.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5070 -10.5245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5449 -12.3185 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4738 -12.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5455 -12.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5408 -11.0786 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5786 -12.8726 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8792 -11.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9553 -11.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9553 -10.5761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9506 -13.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6544 -11.9522 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7414 -12.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7696 -11.0927 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7746 -12.8867 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9719 -11.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1629 -11.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1582 -10.4212 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3792 -11.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1817 -12.8585 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3527 -15.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3480 -14.5645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3859 -16.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3148 -16.3585 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3859 -15.1609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8374 -15.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8656 -14.4001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8706 -16.1941 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0678 -14.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9122 -16.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6790 -15.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6743 -14.2169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7122 -16.0109 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0127 -14.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7538 -15.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9338 -15.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9338 -14.0573 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9292 -16.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6330 -15.4333 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1314 -15.4239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4621 -15.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4574 -14.1136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4953 -15.9076 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4242 -15.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0679 -14.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3387 -15.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3340 -14.1465 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3437 -15.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3575 -16.3491 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4135 -14.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 6 1 1 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 9 10 1 1 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 13 14 1 1 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 17 18 1 1 0 0 0 - 17 19 1 6 0 0 0 - 17 20 1 0 0 0 0 - 21 22 1 1 0 0 0 - 21 23 1 6 0 0 0 - 21 24 1 0 0 0 0 - 25 26 1 1 0 0 0 - 25 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 25 29 1 6 0 0 0 - 30 31 1 1 0 0 0 - 30 32 1 0 0 0 0 - 30 33 1 0 0 0 0 - 30 34 1 6 0 0 0 - 35 36 1 1 0 0 0 - 35 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 35 39 1 6 0 0 0 - 40 41 1 1 0 0 0 - 40 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 40 44 1 6 0 0 0 - 45 46 1 1 0 0 0 - 45 47 1 6 0 0 0 - 45 48 1 0 0 0 0 - 45 49 1 0 0 0 0 - 50 51 1 1 0 0 0 - 50 52 1 6 0 0 0 - 50 53 1 0 0 0 0 - 50 54 1 0 0 0 0 - 55 56 1 1 0 0 0 - 55 57 1 1 0 0 0 - 55 58 1 0 0 0 0 - 59 60 1 1 0 0 0 - 59 61 1 1 0 0 0 - 59 62 1 6 0 0 0 - 63 64 1 1 0 0 0 - 63 65 1 1 0 0 0 - 63 66 1 6 0 0 0 - 67 68 1 1 0 0 0 - 67 69 1 1 0 0 0 - 67 70 1 6 0 0 0 - 71 72 1 1 0 0 0 - 71 73 1 1 0 0 0 - 71 74 1 0 0 0 0 - 75 76 1 1 0 0 0 - 75 77 1 1 0 0 0 - 75 78 1 6 0 0 0 - 79 80 1 1 0 0 0 - 79 81 1 1 0 0 0 - 79 82 1 0 0 0 0 - 79 83 1 6 0 0 0 - 84 85 1 1 0 0 0 - 84 86 1 1 0 0 0 - 84 87 1 0 0 0 0 - 84 88 1 6 0 0 0 - 89 90 1 1 0 0 0 - 89 91 1 1 0 0 0 - 89 92 1 6 0 0 0 - 89 93 1 6 0 0 0 - 94 95 1 1 0 0 0 - 94 96 1 1 0 0 0 - 94 97 1 6 0 0 0 - 94 98 1 6 0 0 0 - 99100 1 1 0 0 0 - 99101 1 1 0 0 0 - 99102 1 6 0 0 0 - 99103 1 6 0 0 0 -104105 1 1 0 0 0 -104106 1 1 0 0 0 -104107 1 6 0 0 0 -104108 1 6 0 0 0 -M END -> -_Tech_Man_Table10 - -$$$$ - - ACD/Labs0629051418 - - 10 9 0 0 0 0 0 0 0 0 2 V2000 - 6.1142 -28.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1180 -27.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1180 -26.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1219 -28.0416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1257 -27.4621 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5461 -26.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7053 -28.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1295 -26.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1104 -27.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1104 -26.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 1 2 0 0 0 0 - 10 9 1 0 0 0 0 -M CHG 1 5 1 -M END -> -_Tech_Man_test - -$$$$ - - ACD/Labs1021050927 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 6.9205 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.9205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3908 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 2 1 -M END -> -01.000 - -$$$$ - - -ISIS- 12060213442D - - 18 18 0 0 0 0 0 0 0 0999 V2000 - 1.5629 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6540 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7451 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5629 -2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6540 -3.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7451 -2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4760 -1.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8362 -1.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6540 -4.7996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1051 0.0704 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - -0.6152 -0.3916 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - -0.1573 -2.1118 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 1.3958 -4.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6540 -6.0579 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.9164 -4.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2071 0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9273 -0.3916 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 5.4653 -2.1118 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 9 1 0 0 0 0 - 15 9 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 8 1 0 0 0 0 - 18 8 1 0 0 0 0 -M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13 -M END -> -01.001 - -$$$$ - - -ISIS- 11200109492D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - 5.4285 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4285 -3.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5191 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5191 -3.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6098 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6098 -3.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3378 -3.6092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3378 -1.5092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5191 -0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4284 0.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6098 0.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7078 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7078 -0.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 2 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 3 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 2 0 0 0 0 - 12 5 1 0 0 0 0 - 13 12 1 0 0 0 0 -M END -> -01.002 - -$$$$ - - -ISIS- 03310312542D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 2.9916 0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3183 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5750 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4041 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6609 0.1049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0903 -1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 6 1 0 0 0 0 -M END -> -01.003 - -$$$$ - - -ISIS- 12060213442D - - 18 18 0 0 0 0 0 0 0 0999 V2000 - 13.4619 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3611 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2800 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4815 -2.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4005 -2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2996 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5388 -4.6853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1791 -4.6170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.4203 -0.8728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.8927 -5.7664 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 15.6200 -5.3314 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 15.1891 -3.6043 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 13.6783 -0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4399 0.3853 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 11.1580 -0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7911 -5.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0784 -5.2290 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 9.5672 -3.5163 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 9 1 0 0 0 0 - 15 9 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 8 1 0 0 0 0 - 18 8 1 0 0 0 0 -M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13 -M END -> -02.000 - -$$$$ - - -ISIS- 04030313432D - - 46 48 0 0 0 0 0 0 0 0999 V2000 - 3.1208 2.2750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0667 -1.0125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0667 -2.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.1208 0.9708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7042 1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6500 -1.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6500 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5458 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4958 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4958 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5458 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1125 2.8458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0583 -0.4375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0583 -2.9167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.1125 0.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.9167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9750 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9750 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9167 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2167 -2.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2708 0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3458 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4000 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3458 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4000 1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8792 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8417 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2542 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2875 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7625 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7167 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0875 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1208 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5792 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3000 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8625 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2542 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8458 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3750 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9667 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5417 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4208 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0042 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3458 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3083 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 10 1 0 0 0 0 - 4 12 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 2 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 2 1 0 0 0 0 - 12 9 2 0 0 0 0 - 13 1 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 3 1 0 0 0 0 - 16 4 1 0 0 0 0 - 17 11 1 0 0 0 0 - 18 12 1 0 0 0 0 - 19 9 1 0 0 0 0 - 20 10 1 0 0 0 0 - 21 7 1 0 0 0 0 - 22 8 1 0 0 0 0 - 23 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 25 23 1 0 0 0 0 - 26 19 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 25 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 27 1 0 0 0 0 - 31 34 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 42 1 0 0 0 0 - 34 35 1 0 0 0 0 - 35 44 1 0 0 0 0 - 36 29 1 0 0 0 0 - 37 36 1 0 0 0 0 - 38 30 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 37 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 31 1 0 0 0 0 - 46 32 1 0 0 0 0 - 8 4 2 0 0 0 0 - 18 24 2 0 0 0 0 - 7 3 2 0 0 0 0 - 20 25 2 0 0 0 0 -M CHG 8 1 1 2 1 3 1 4 1 13 -1 14 -1 15 -1 16 -1 -M END -> -02.002 - -$$$$ - - ACD/Labs1021051012 - - 8 8 0 0 0 0 0 0 0 0 2 V2000 - 3.9900 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -5.3200 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 3.1897 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -7.1910 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 7.4503 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 2 4 3 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 8 2 1 0 0 0 0 - 1 8 2 0 0 0 0 -M RAD 2 3 2 7 2 -M END -> -02 - -$$$$ - - -ISIS- 09120511502D - - 23 26 0 0 0 0 0 0 0 0999 V2000 - 4.4966 -1.7925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6099 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6099 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6318 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6318 -2.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6537 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6537 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4337 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4337 -0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4119 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0750 -2.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3816 -2.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1175 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6833 -2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4433 -3.6825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8191 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8633 -2.0225 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.8768 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7688 -2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0794 -1.2110 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.1740 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0659 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4033 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 7 2 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 10 1 0 0 0 0 - 3 8 1 0 0 0 0 - 11 8 1 0 0 0 0 - 12 11 2 0 0 0 0 - 1 12 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 1 1 0 0 0 0 - 15 13 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 13 2 0 0 0 0 - 17 14 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 21 22 1 0 0 0 0 - 23 20 2 0 0 0 0 -M CHG 1 20 1 -M END -> -03.000 - -$$$$ - - ACD/Labs0608041233 - - 8 9 0 0 0 0 0 0 0 0 1 V2000 - 8.4553 -7.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3945 -8.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1702 -7.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6796 -7.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6213 -6.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9639 -8.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2285 -8.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8859 -7.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 8 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 5 1 0 0 0 0 -M END -> -1.000 - -$$$$ - - -ISIS- 04110518392D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.3375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1625 -2.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5708 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3542 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5708 -3.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3667 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1542 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3667 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 4 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -1.002 - -$$$$ - - ARCHIVE - - 15 15 0 0 0 0 0 0 0 0 0 - 250.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 271.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 360.0000 -161.0000 0.0000 C 0 0 0 0 0 0 0 - 370.0000 -178.0000 0.0000 N 0 0 0 5 0 0 0 - 340.0000 -161.0000 0.0000 C 0 0 0 0 0 0 0 - 370.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 330.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 340.0000 -126.0000 0.0000 C 0 0 0 0 0 0 0 - 360.0000 -126.0000 0.0000 C 0 0 0 0 0 0 0 - 280.0000 -160.0000 0.0000 C 0 0 0 0 0 0 0 - 300.0000 -160.0000 0.0000 N 0 0 0 3 0 0 0 - 271.0000 -177.0000 0.0000 O 0 0 0 2 0 0 0 - 310.0000 -143.0000 0.0000 N 0 0 0 3 0 0 0 - 390.0000 -178.0000 0.0000 O 0 0 0 2 0 0 0 - 360.0000 -195.0000 0.0000 O 0 0 0 2 0 0 0 - 1 2 1 0 0 0 - 2 10 1 0 0 0 - 3 4 1 0 0 0 - 3 5 2 0 0 0 - 3 6 1 0 0 0 - 4 14 2 0 0 0 - 4 15 2 0 0 0 - 5 7 1 0 0 0 - 6 9 2 0 0 0 - 7 8 2 0 0 0 - 7 13 1 0 0 0 - 8 9 1 0 0 0 - 10 11 1 0 0 0 - 10 12 2 0 0 0 - 11 13 1 0 0 0 -> -1.003 - -$$$$ - - ACD/Labs0203041306 - -116119 0 0 0 0 0 0 0 0 1 V2000 - 5.9491 -7.3558 3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1156 -4.9318 5.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7352 -4.0802 4.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4490 -23.4164 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1581 -23.7076 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6125 -22.8176 3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7342 -23.4107 3.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1690 -20.9250 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4445 -9.7507 3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5615 -10.6975 2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1046 -10.1783 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6506 -11.5259 3.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0401 -9.1186 2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7448 -22.5000 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6774 -11.9203 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9797 -11.1156 3.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 -5.7867 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1087 -9.9571 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5812 -8.7141 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7107 -7.6576 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3691 -7.8441 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8980 -9.0850 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7682 -10.1406 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7862 -13.1304 4.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4984 -13.9528 4.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4943 -4.9349 4.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3601 -14.9304 3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9966 -15.6173 3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7386 -16.7526 2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9963 -18.0610 2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7451 -19.1019 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2342 -18.8359 0.6174 C 0 0 0 0 0 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0.6300 0.0000 C 0 0 0 0 0 0 0 - -0.5500 1.5400 0.0000 C 0 0 0 0 0 0 0 - 0.9700 2.3200 0.0000 C 0 0 0 0 0 0 0 - 1.6200 0.3700 0.0000 Cl 0 0 0 0 0 0 0 - 0.5800 3.2000 0.0000 O 0 0 0 0 0 0 0 - -1.7700 0.3400 0.0000 Cl 0 0 0 0 0 0 0 - 1.9200 2.2100 0.0000 C 0 0 0 0 0 0 0 - 2 1 2 0 2 0 - 3 2 1 0 2 0 - 4 5 2 0 2 0 - 5 1 1 0 2 0 - 6 1 1 0 2 0 - 7 2 1 0 2 0 - 8 6 2 0 2 0 - 9 4 1 0 2 0 - 10 6 1 0 2 0 - 4 3 1 0 2 0 - - -> -1131 - -$$$$ -«beta»-Pinene, ID: C127913 - NIST 04030818182D 1 1.00000 0.00000 -NIST Chemistry WebBook - 10 11 0 0 0 1 V2000 - 102.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 85.0000 39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 95.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 49.0000 44.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 54.0000 63.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 39.0000 83.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 18.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 2.0000 47.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 22.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 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0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 3 0 0 0 - 3 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 9 1 0 0 0 0 - 15 9 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 8 1 0 0 0 0 - 18 8 1 0 0 0 0 - 19 20 2 0 0 0 0 - 2 1 1 0 0 0 0 - 20 21 1 0 0 0 0 - 3 2 2 0 0 0 0 - 20 22 1 0 0 0 0 -A 10 -CHDT -A 19 -CHD -M ISO 6 10 13 11 13 12 12 14 13 17 13 18 13 -M END -> -13CM2 - -$$$$ - - -ISIS- 01030213572D - - 22 21 0 0 0 0 0 0 0 0999 V2000 - 4.0213 0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1790 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3368 0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0213 -2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1790 -3.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3368 -2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8635 1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.4946 1.6126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.1790 -5.8621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1093 3.7704 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0 0 0 0999 V2000 - 2.5713 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7290 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8868 -0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5713 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7290 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8868 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4135 0.5334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0446 0.5334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7290 -6.9413 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6593 2.6912 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - -1.7443 1.7792 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - -0.8323 -1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2375 -6.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7290 -9.4329 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 7.2206 -6.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7988 2.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2023 1.7792 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 10.2903 -1.6243 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 6 5 2 3 0 0 0 - 3 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 7 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509200 -005359 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 409700 -000659 000000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 807500 001741 000000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 609500 -303759 000000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 902200 -204259 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1102639 -204259 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1102639 -306059 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1002419 -108359 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1002419 -401959 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 902200 -306059 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1200600 -400859 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1200600 -502659 000000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 4 2 0 0 0 0 - 8 9 2 0 0 0 0 - 4 9 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 13 10 1 0 0 0 0 - 10 14 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 16 1 0 0 0 0 - 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7.4164 -7.9829 0.0000 C 2 0 3 0 0 0 0 0 0 0 0 0 - 7.7071 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4273 -3.5749 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 8.9653 -5.2951 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 8.0476 -9.0762 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0476 -6.8897 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7375 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1062 -7.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1062 -9.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8083 -8.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8042 -9.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5552 -11.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4925 -11.9368 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 9 1 0 0 0 0 - 9 15 1 1 0 0 0 - 16 8 1 0 0 0 0 - 17 8 1 0 0 0 0 - 18 8 1 0 0 0 0 - 15 19 1 0 0 0 0 - 2 1 1 0 0 0 0 - 15 20 1 0 0 0 0 - 3 2 2 0 0 0 0 - 13 21 2 0 0 0 0 - 4 1 2 0 0 0 0 - 21 22 1 0 0 0 0 - 5 4 1 0 0 0 0 - 22 23 1 0 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0 0 0 - 2.6739 -6.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2284 -7.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7565 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9137 -4.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1163 -4.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8805 -4.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1777 -5.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6940 -6.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9308 -2.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8850 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2781 -0.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2126 -1.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2850 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9000 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9333 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9772 2.6267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.9772 1.4467 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9552 3.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9552 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9333 2.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 - 2.2505 1.0518 0.0000 C 0 0 0 0 0 0 0 - -1.5565 1.4929 0.0000 C 0 0 0 0 0 0 0 - -0.8048 0.1696 0.0000 C 0 0 0 0 0 0 0 - 2.2505 0.1696 0.0000 C 0 0 0 0 0 0 0 - -2.3091 1.0518 0.0000 C 0 0 0 0 0 0 0 - -1.5565 -0.2711 0.0000 C 0 0 0 0 0 0 0 - -2.3091 0.1696 0.0000 C 0 0 0 0 0 0 0 - 1.5048 2.4253 0.0000 C 0 0 0 0 0 0 0 - -0.0939 1.5034 0.0000 C 0 0 0 0 0 0 0 - 2.3119 2.8913 0.0000 C 0 0 0 0 0 0 0 - -0.0927 2.4261 0.0000 C 0 0 0 0 0 0 0 - 0.7060 3.8093 0.0000 C 0 0 0 0 0 0 0 - 0.7225 -1.5949 0.0000 C 0 0 0 0 0 0 0 - 0.7337 -2.4767 0.0000 C 0 0 0 0 0 0 0 - -0.0241 -2.9275 0.0000 C 0 0 0 0 0 0 0 - -2.3119 -1.5792 0.0000 C 0 0 0 0 0 0 0 - 1.4975 -2.9178 0.0000 F 0 0 0 0 0 0 0 - 0.2926 -3.2401 0.0000 F 0 0 0 0 0 0 0 - -0.0241 -3.8093 0.0000 F 0 0 0 0 0 0 0 - -0.7875 -2.4867 0.0000 F 0 0 0 0 0 0 0 - 0.4170 -2.1640 0.0000 F 0 0 0 0 0 0 0 - 1.4863 -1.1534 0.0000 O 0 0 0 0 0 0 0 - 0.7060 2.8869 0.0000 N 0 0 0 0 0 0 0 - -0.0413 -0.2711 0.0000 O 0 0 0 0 0 0 0 - -1.5565 -1.1429 0.0000 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0 0 0 0 0 0 0 0 0 0 0 0 - 16.6342 -7.9061 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5057 -5.1796 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3316 -3.9834 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7904 -3.8374 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6583 -3.1846 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9905 -3.0515 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4235 -7.5184 1.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0963 -5.2360 1.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2621 -4.3497 3.7131 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9943 -10.4858 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3077 -6.3694 3.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6939 -11.1399 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0483 -10.4848 3.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4825 -9.5302 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1436 -8.1883 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5525 -7.3141 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3023 -7.7815 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6412 -9.1235 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2327 -9.9976 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4732 -12.1529 3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0887 -12.8003 3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0196 -13.9447 2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5605 -14.4303 2.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3236 -15.6811 2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3052 -16.9201 2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0738 -18.0667 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8589 -17.9732 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8779 -16.7349 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1094 -15.5886 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6469 -10.1061 2.9114 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9052 -15.0398 3.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4859 -13.1478 3.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7762 -13.3359 5.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2728 -22.4912 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9011 -22.5912 2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0226 -21.4243 4.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2712 -22.0628 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4656 -20.4304 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5265 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0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 -M END -> -2 - -$$$$ - - -ISIS- 04110519012D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.3375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1625 -2.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5708 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3542 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5708 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.3667 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1542 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3667 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 2 1 4 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 1 0 0 0 - 2 1 1 1 0 0 0 - 5 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -2a - -$$$$ - - ACD/Labs0810051313 - - 86 90 0 0 1 0 0 0 0 0 1 V2000 - 15.5308 -9.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1034 -8.7092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7504 -8.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1671 -9.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3336 -11.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2391 -10.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2344 -11.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1618 -10.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9396 -6.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4086 -13.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8673 -12.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8434 -12.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8673 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8196 -12.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8434 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8196 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7995 -8.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5078 -9.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7956 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0119 -12.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8644 -9.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8657 -9.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5727 -10.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7775 -11.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7478 -10.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9692 -7.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7956 -9.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0838 -12.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1742 -12.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7717 -11.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2239 -6.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3012 -6.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6554 -7.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7250 -14.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5539 -14.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0921 -13.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2621 -12.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8434 -13.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2621 -10.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4247 -12.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8434 -9.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0329 -7.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2745 -10.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9591 -19.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5317 -18.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1787 -18.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5954 -19.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7619 -21.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6674 -20.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6627 -21.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5901 -20.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3679 -16.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8369 -24.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2956 -22.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2717 -22.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2956 -21.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2479 -22.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2717 -20.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2479 -21.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2278 -18.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9361 -19.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2239 -20.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4402 -22.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2927 -19.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2940 -19.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0010 -20.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2059 -21.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1761 -20.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3976 -17.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2239 -19.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5121 -22.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6025 -22.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2000 -21.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6522 -16.3488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7295 -16.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0837 -17.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1533 -24.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9822 -24.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5204 -23.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6904 -22.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2717 -23.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6904 -20.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8530 -22.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2717 -19.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4612 -17.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7028 -20.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 21 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 22 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 6 23 1 0 0 0 0 - 7 24 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 10 29 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 2 0 0 0 0 - 14 16 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 19 1 0 0 0 0 - 17 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 26 1 0 0 0 0 - 18 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 18 26 1 0 0 0 0 - 19 27 2 0 0 0 0 - 19 30 1 0 0 0 0 - 24 20 1 6 0 0 0 - 20 28 2 0 0 0 0 - 20 29 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 25 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 30 1 1 0 0 0 - 9 31 1 0 0 0 0 - 9 32 1 0 0 0 0 - 9 33 1 0 0 0 0 - 10 34 1 0 0 0 0 - 10 35 1 0 0 0 0 - 10 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 12 38 1 0 0 0 0 - 13 39 1 0 0 0 0 - 14 40 1 0 0 0 0 - 15 41 1 0 0 0 0 - 17 42 1 6 0 0 0 - 18 43 1 1 0 0 0 - 44 64 1 0 0 0 0 - 45 64 1 0 0 0 0 - 46 65 1 0 0 0 0 - 47 65 1 0 0 0 0 - 48 66 1 0 0 0 0 - 49 66 1 0 0 0 0 - 50 67 1 0 0 0 0 - 51 68 1 0 0 0 0 - 52 69 1 0 0 0 0 - 53 72 1 0 0 0 0 - 54 55 2 0 0 0 0 - 54 56 1 0 0 0 0 - 55 57 1 0 0 0 0 - 56 58 2 0 0 0 0 - 57 59 2 0 0 0 0 - 58 59 1 0 0 0 0 - 59 62 1 0 0 0 0 - 60 64 1 0 0 0 0 - 60 65 1 0 0 0 0 - 60 69 1 0 0 0 0 - 61 66 1 0 0 0 0 - 61 67 1 0 0 0 0 - 61 69 1 0 0 0 0 - 62 70 2 0 0 0 0 - 62 73 1 0 0 0 0 - 67 63 1 6 0 0 0 - 63 71 2 0 0 0 0 - 63 72 1 0 0 0 0 - 64 66 1 0 0 0 0 - 65 68 1 0 0 0 0 - 67 68 1 0 0 0 0 - 68 73 1 1 0 0 0 - 52 74 1 0 0 0 0 - 52 75 1 0 0 0 0 - 52 76 1 0 0 0 0 - 53 77 1 0 0 0 0 - 53 78 1 0 0 0 0 - 53 79 1 0 0 0 0 - 54 80 1 0 0 0 0 - 55 81 1 0 0 0 0 - 56 82 1 0 0 0 0 - 57 83 1 0 0 0 0 - 58 84 1 0 0 0 0 - 60 85 1 6 0 0 0 - 61 86 1 1 0 0 0 -M END -> -2Cocaine - -$$$$ - - -ISIS- 06280415093D - - 13 14 0 0 0 0 0 0 0 0999 V2000 - 12.6357 -0.3878 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2622 0.4670 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2608 -1.2448 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2734 0.1294 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2660 -0.9208 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4167 -0.4000 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6976 -0.4113 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6962 -0.3811 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0464 0.4562 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0949 -1.2549 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0448 0.0908 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0811 -0.9587 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 5 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 12 2 0 0 0 0 - 1 6 1 0 0 0 0 - 7 13 1 0 0 0 0 - 13 6 1 0 0 0 0 -M END -> -2eqGroups - -$$$$ - - -ISIS- 10170310592D - - 22 40 0 0 0 0 0 0 0 0999 V2000 - -1.3663 -1.0370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8000 -1.9042 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2234 -0.5456 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3663 -2.6350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2234 -3.2503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2061 -1.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4963 -3.3700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0859 -2.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0859 -1.1609 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4963 -0.6737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.5135 -2.0198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3663 -4.7578 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8000 -5.6250 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2234 -4.2664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3663 -6.3558 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2234 -6.9711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2061 -5.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4963 -7.0908 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0859 -6.5994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0859 -4.8817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4963 -4.3945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.5135 -5.7406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 17 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 -M END -> -2Ferrocene - -$$$$ - - -ISIS- 11070317352D - - 32 50 0 0 0 0 0 0 0 0999 V2000 - 0.3254 0.7172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4917 -0.1500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9151 1.2086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3254 -0.8808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9151 -1.4961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8978 -0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 -1.6158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 -1.1244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 0.5933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 1.0805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.2052 -0.2656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.5000 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2625 1.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4875 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4875 -1.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1250 2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1833 1.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3254 -3.0036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4917 -3.8708 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9151 -2.5122 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3254 -4.6016 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9151 -5.2169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8978 -3.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 -5.3366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 -4.8452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 -3.1275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 -2.6403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.2052 -3.9864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3917 -2.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4750 -4.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5708 -2.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3583 -5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 4 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 5 1 0 0 0 0 - 9 14 1 0 0 0 0 - 2 6 1 0 0 0 0 - 8 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 16 1 0 0 0 0 - 3 6 1 0 0 0 0 - 10 17 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 19 24 1 0 0 0 0 - 19 25 1 0 0 0 0 - 19 26 1 0 0 0 0 - 19 27 1 0 0 0 0 - 19 28 1 0 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 23 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 24 28 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 2 8 1 0 0 0 0 - 18 29 1 0 0 0 0 - 2 9 1 0 0 0 0 - 21 30 1 0 0 0 0 - 2 10 1 0 0 0 0 - 26 31 1 0 0 0 0 - 2 11 1 0 0 0 0 - 25 32 1 0 0 0 0 -M END -> -2Ferrocene2 - -$$$$ - - -ISIS- 11070318292D - - 32 50 0 0 0 0 0 0 0 0999 V2000 - 0.3254 0.7172 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4917 -0.1500 0.0000 Fe 0 0 0 0 0 11 0 0 0 0 0 0 - 1.9151 1.2086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3254 -0.8808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9151 -1.4961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8978 -0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 -1.6158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 -1.1244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7776 0.5933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1880 1.0805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.2052 -0.2656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.5000 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2625 1.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4875 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4875 -1.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1250 2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1833 1.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4754 -4.0995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6417 -4.9667 0.0000 Fe 0 0 0 0 0 12 0 0 0 0 0 0 - 2.0651 -3.6081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4754 -5.6975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0651 -6.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.0478 -4.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.3380 -6.4325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.9276 -5.9411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.9276 -4.2234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.3380 -3.7362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3552 -5.0823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2417 -3.6833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3250 -5.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7208 -4.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5083 -6.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 4 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 5 1 0 0 0 0 - 9 14 1 0 0 0 0 - 2 6 1 0 0 0 0 - 8 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 16 1 0 0 0 0 - 3 6 1 0 0 0 0 - 10 17 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 19 24 1 0 0 0 0 - 19 25 1 0 0 0 0 - 19 26 1 0 0 0 0 - 19 27 1 0 0 0 0 - 19 28 1 0 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 23 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 24 28 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 2 8 1 0 0 0 0 - 18 29 1 0 0 0 0 - 2 9 1 0 0 0 0 - 21 30 1 0 0 0 0 - 2 10 1 0 0 0 0 - 26 31 1 0 0 0 0 - 2 11 1 0 0 0 0 - 25 32 1 0 0 0 0 -M END -> -2Ferrocene2H3 - -$$$$ - - -ISIS- 07270513082D - - 24 25 0 0 0 0 0 0 0 0999 V2000 - 7.1035 -12.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8356 -12.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4183 -9.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9183 -8.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9696 -13.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1035 -11.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8356 -11.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9696 -11.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8356 -9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0542 -15.6387 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.7491 -10.2788 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.9401 -8.8775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9696 -14.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9696 -10.3720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0868 -14.9179 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.2375 -11.3720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7016 -11.3720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5666 -13.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3725 -13.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8331 -9.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9198 -9.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4847 -8.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7267 -8.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0576 -9.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 8 2 0 0 0 0 - 6 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 13 15 2 0 0 0 0 - 1 18 1 0 0 0 0 - 2 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 22 1 0 0 0 0 - 4 23 1 0 0 0 0 - 14 24 1 0 0 0 0 -M CHG 3 10 -1 11 -1 15 1 -M END -> -2N_Minus_N_Plus - -$$$$ - - ACD/Labs1020051848 - - 11 11 0 0 0 0 0 0 0 0 2 V2000 - 6.6556 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2549 -5.7258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.8554 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6556 -4.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2561 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2561 -4.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0564 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4546 -4.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4546 -7.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6569 -5.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4572 -7.1118 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 4 2 0 0 0 0 - 7 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 2 1 0 0 0 0 - 9 2 1 0 0 0 0 - 10 7 2 0 0 0 0 - 11 10 1 0 0 0 0 -M CHG 2 2 1 11 -1 -M END -> -2paths_neutr - -$$$$ - - ACD/Labs1020051853 - - 10 10 0 0 0 0 0 0 0 0 2 V2000 - 6.7853 -7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9850 -5.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7853 -4.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3858 -7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3858 -4.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1860 -5.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3845 -5.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5842 -7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7865 -5.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5868 -7.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 2 0 0 0 0 - 5 3 2 0 0 0 0 - 6 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 2 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 2 0 0 0 0 - 10 9 1 0 0 0 0 -M RAD 2 8 2 10 2 -M END -> -2paths_rad - -$$$$ - - ACD/Labs1020051908 - - 14 15 0 0 0 0 0 0 0 0 2 V2000 - 1.8710 -7.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0708 -5.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8710 -4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4715 -7.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4715 -4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2718 -5.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8736 -7.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0733 -5.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8736 -4.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4741 -7.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4741 -4.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2743 -5.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 2 0 0 0 0 - 5 3 2 0 0 0 0 - 6 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 2 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 - 14 13 1 0 0 0 0 - 8 10 2 0 0 0 0 -M RAD 2 2 2 14 2 -M END -> -2paths_rad2 - -$$$$ - - ACD/Labs0810051425 - - 12 10 0 0 0 0 0 0 0 0 1 V2000 - 13.0408 -8.7915 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2098 -13.7058 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6801 -11.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1503 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1603 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8303 -11.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0896 -13.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 4 3 2 0 0 0 0 - 4 5 1 0 0 0 0 - 6 4 1 0 0 0 0 - 9 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 -M END -> -2StereoBond - -$$$$ - - -ISIS- 01030215132D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - -3.1791 -6.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5875 -5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2504 -6.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3329 -4.1799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 -M END -> -3.000 - -$$$$ - - -- StrEd -- - - 32 36 0 0 0 0 0 0 0 0 0 - 1.2176 -0.4668 0.0000 C 0 0 0 0 0 0 0 - 0.4046 -0.9361 0.0000 C 0 0 0 0 0 0 0 - 1.2176 0.4709 0.0000 C 0 0 0 0 0 0 0 - -0.4075 -0.4668 0.0000 C 0 0 0 0 0 0 0 - 0.4046 0.9398 0.0000 C 0 0 0 0 0 0 0 - -0.4075 0.4709 0.0000 C 0 0 0 0 0 0 0 - 2.0297 -0.9361 0.0000 C 0 0 0 0 0 0 0 - 2.8423 -0.4672 0.0000 C 0 0 0 0 0 0 0 - 2.0297 0.9402 0.0000 C 0 0 0 0 0 0 0 - 2.8423 0.4709 0.0000 C 0 0 0 0 0 0 0 - 2.0297 -1.8743 0.0000 C 0 0 0 0 0 0 0 - 3.6548 -0.9361 0.0000 C 0 0 0 0 0 0 0 - 2.8423 -2.3432 0.0000 C 0 0 0 0 0 0 0 - 3.6548 -1.8743 0.0000 C 0 0 0 0 0 0 0 - 2.8353 3.2814 0.0000 C 0 0 0 0 0 0 0 - 2.8402 2.3432 0.0000 C 0 0 0 0 0 0 0 - 4.4673 0.4709 0.0000 C 0 0 0 0 0 0 0 - 4.4673 -0.4672 0.0000 C 0 0 0 0 0 0 0 - 3.6548 1.8784 0.0000 C 0 0 0 0 0 0 0 - -3.6564 -0.4722 0.0000 C 0 0 0 0 0 0 0 - -2.8431 -0.9386 0.0000 C 0 0 0 0 0 0 0 - -2.0322 -0.4668 0.0000 C 0 0 0 0 0 0 0 - -1.2196 -0.9357 0.0000 O 0 0 0 0 0 0 0 - 0.4046 -1.8743 0.0000 O 0 0 0 0 0 0 0 - 3.6548 0.9402 0.0000 N 0 0 0 0 0 0 0 - 2.8423 -3.2814 0.0000 O 0 0 0 0 0 0 0 - -4.4673 -0.9427 0.0000 F 0 0 0 0 0 0 0 - -2.0322 0.4709 0.0000 O 0 0 0 0 0 0 0 - -3.6564 0.4652 0.0000 F 0 0 0 0 0 0 0 - -4.1253 -1.2839 0.0000 F 0 0 0 0 0 0 0 - -2.8431 -1.8764 0.0000 F 0 0 0 0 0 0 0 - -2.3738 -0.1265 0.0000 F 0 0 0 0 0 0 0 - 5 3 2 0 0 0 - 6 5 1 0 0 0 - 4 2 1 0 0 0 - 2 1 2 0 0 0 - 1 3 1 0 0 0 - 4 6 2 0 0 0 - 9 10 1 0 0 0 - 3 9 1 0 0 0 - 1 7 1 0 0 0 - 7 8 1 0 0 0 - 8 10 1 0 0 0 - 8 12 1 0 0 0 - 11 13 1 0 0 0 - 13 14 1 0 0 0 - 14 12 2 0 0 0 - 11 7 1 0 0 0 - 2 24 1 0 0 0 - 24 11 1 0 0 0 - 10 25 1 0 0 0 - 25 17 1 0 0 0 - 17 18 1 0 0 0 - 7 18 1 0 0 0 - 13 26 1 0 0 0 - 16 15 2 0 0 0 - 19 16 1 0 0 0 - 19 25 1 0 0 0 - 4 23 1 0 0 0 - 20 27 1 0 0 0 - 21 20 1 0 0 0 - 22 21 1 0 0 0 - 22 23 1 0 0 0 - 22 28 2 0 0 0 - 20 29 1 0 0 0 - 20 30 1 0 0 0 - 21 31 1 0 0 0 - 21 32 1 0 0 0 -> -3.001 - -$$$$ - - ARCHIVE - - 31 35 0 0 0 0 0 0 0 0 0 - 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 - -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 - 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 - 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - -1.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 - -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 - -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 - -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 - -3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 - -3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 - -4.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 - -2.0000 2.0000 0.0000 O 0 0 0 2 0 0 0 - -3.0000 -2.0000 0.0000 N 0 0 0 3 0 0 0 - 3.0000 0.0000 0.0000 O 0 0 0 2 0 0 0 - -1.0000 1.0000 0.0000 O 0 0 0 2 0 0 0 - 1.0000 0.0000 0.0000 O 0 0 0 2 0 0 0 - 2.0000 -2.0000 0.0000 F 0 0 0 1 0 0 0 - 2.0000 -1.0000 0.0000 F 0 0 0 1 0 0 0 - 3.0000 -3.0000 0.0000 F 0 0 0 1 0 0 0 - 4.0000 -1.0000 0.0000 F 0 0 0 1 0 0 0 - 3.0000 -1.0000 0.0000 F 0 0 0 1 0 0 0 - 26 2 1 0 0 0 - 2 3 1 0 0 0 - 2 4 1 0 0 0 - 3 5 1 0 0 0 - 3 25 1 0 0 0 - 4 7 2 0 0 0 - 5 8 1 0 0 0 - 5 9 1 0 0 0 - 5 10 1 0 0 0 - 25 11 1 0 0 0 - 7 9 1 0 0 0 - 8 11 2 0 0 0 - 8 12 1 0 0 0 - 9 13 1 0 0 0 - 10 14 1 0 0 0 - 11 15 1 0 0 0 - 12 16 1 0 0 0 - 12 17 2 0 0 0 - 13 16 1 0 0 0 - 13 23 1 0 0 0 - 14 23 1 0 0 0 - 15 22 1 0 0 0 - 15 20 2 0 0 0 - 17 20 1 0 0 0 - 23 21 1 0 0 0 - 22 19 1 0 0 0 - 18 24 2 0 0 0 - 6 18 1 0 0 0 - 18 26 1 0 0 0 - 6 1 1 0 0 0 - 6 27 1 0 0 0 - 6 28 1 0 0 0 - 1 29 1 0 0 0 - 1 30 1 0 0 0 - 1 31 1 0 0 0 -M END -> -312307 - -$$$$ - - -ISIS- 04150516413D - - 8 7 0 0 1 0 0 0 0 0999 V2000 - 0.3375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1625 -2.3750 2.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5708 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3542 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5708 -3.0875 -2.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3667 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1542 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3667 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 4 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -3D-chir - -$$$$ - - -ISIS- 04110518392D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.3375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1625 -2.3750 2.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5708 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3542 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5708 -3.0875 -2.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3667 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1542 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3667 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 4 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -3D - -$$$$ - - -ISIS- 11060209372D - - 14 11 0 0 0 0 0 0 0 0999 V2000 - -3.5958 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6000 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6736 0.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5139 0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7875 0.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7917 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1347 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7056 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6705 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3623 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0949 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3623 0.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7868 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4786 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 7 1 0 0 0 0 - 1 3 1 0 0 0 0 - 5 8 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 2 2 0 0 0 0 - 5 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 1 0 0 0 0 -M END -> -3More - -$$$$ - - -- StrEd -- - - 27 30 0 0 0 0 0 0 0 0 0 - 1.1986 1.9473 0.0000 C 0 0 0 0 0 0 0 - 2.0974 1.3978 0.0000 C 0 0 0 0 0 0 0 - 0.3496 1.3481 0.0000 C 0 0 0 0 0 0 0 - 2.0974 0.3990 0.0000 C 0 0 0 0 0 0 0 - 2.9458 1.8969 0.0000 C 0 0 0 0 0 0 0 - 1.1986 -0.1001 0.0000 C 0 0 0 0 0 0 0 - 0.3496 0.3493 0.0000 C 0 0 0 0 0 0 0 - -0.4994 -0.1498 0.0000 C 0 0 0 0 0 0 0 - 0.3496 -0.5494 0.0000 C 0 0 0 0 0 0 0 - -0.5491 1.8472 0.0000 O 0 0 0 0 0 0 0 - -0.0998 -0.6992 0.0000 C 0 0 0 0 0 0 0 - -1.3981 -0.1498 0.0000 C 0 0 0 0 0 0 0 - -2.4467 1.1480 0.0000 C 0 0 0 0 0 0 0 - 1.1986 -1.0485 0.0000 O 0 0 0 0 0 0 0 - -1.5977 1.3978 0.0000 C 0 0 0 0 0 0 0 - 2.2969 -1.0485 0.0000 Si 0 0 0 0 0 0 0 - -1.7474 0.5488 0.0000 C 0 0 0 0 0 0 0 - -2.3466 -0.0000 0.0000 O 0 0 0 0 0 0 0 - 3.1956 -1.0485 0.0000 C 0 0 0 0 0 0 0 - 2.2969 -0.1001 0.0000 C 0 0 0 0 0 0 0 - 2.2969 -1.9473 0.0000 C 0 0 0 0 0 0 0 - -1.9470 -0.9491 0.0000 Si 0 0 0 0 0 0 0 - -1.2483 -0.6495 0.0000 C 0 0 0 0 0 0 0 - -1.5479 -1.8478 0.0000 C 0 0 0 0 0 0 0 - -2.8457 -1.3481 0.0000 C 0 0 0 0 0 0 0 - -3.1956 1.7975 0.0000 C 0 0 0 0 0 0 0 - -3.1956 0.6489 0.0000 O 0 0 0 0 0 0 0 - 1 2 2 0 0 0 - 1 3 1 0 0 0 - 2 4 1 0 0 0 - 2 5 1 0 0 0 - 3 7 1 0 0 0 - 3 10 1 0 0 0 - 4 6 1 0 0 0 - 6 7 1 0 0 0 - 7 8 1 0 0 0 - 7 9 1 0 0 0 - 8 11 1 0 0 0 - 8 12 1 0 0 0 - 8 13 1 0 0 0 - 9 14 1 0 0 0 - 10 15 1 0 0 0 - 12 17 1 0 0 0 - 13 15 1 0 0 0 - 13 26 1 0 0 0 - 13 27 1 0 0 0 - 14 16 1 0 0 0 - 15 17 1 0 0 0 - 16 19 1 0 0 0 - 16 20 1 0 0 0 - 16 21 1 0 0 0 - 17 18 1 0 0 0 - 18 22 1 0 0 0 - 22 23 1 0 0 0 - 22 24 1 0 0 0 - 22 25 1 0 0 0 - 26 27 1 0 0 0 -> -4.000 - -$$$$ - - -ISIS- 01040215082D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 3.1042 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6958 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0329 -3.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9504 -0.4466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 -A 1 -CHD -M END -> -4.001 - -$$$$ - - -ISIS- 01170313002D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -0.6889 -0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6901 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2289 -2.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1537 -1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1508 -0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2271 -0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2236 0.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 -M END -> -4PYRIDINOL - -$$$$ - - -- StrEd -- - - 21 25 0 0 0 0 0 0 0 0 0 - -0.2791 0.9134 0.0000 C 0 0 0 0 0 0 0 - -0.2791 1.8778 0.0000 C 0 0 0 0 0 0 0 - -1.0911 0.4567 0.0000 C 0 0 0 0 0 0 0 - 0.4819 0.4567 0.0000 C 0 0 0 0 0 0 0 - -1.0911 2.3346 0.0000 C 0 0 0 0 0 0 0 - -1.9031 1.8778 0.0000 C 0 0 0 0 0 0 0 - -1.9031 0.9134 0.0000 C 0 0 0 0 0 0 0 - -2.7150 2.3346 0.0000 O 0 0 0 0 0 0 0 - -2.6136 -0.0000 0.0000 O 0 0 0 0 0 0 0 - -1.0911 -0.4567 0.0000 C 0 0 0 0 0 0 0 - -1.9031 -1.8268 0.0000 C 0 0 0 0 0 0 0 - -1.9031 -0.9134 0.0000 C 0 0 0 0 0 0 0 - -1.0911 -2.3346 0.0000 C 0 0 0 0 0 0 0 - -2.7150 -2.3346 0.0000 O 0 0 0 0 0 0 0 - -0.2791 -0.9134 0.0000 C 0 0 0 0 0 0 0 - -0.1776 0.1014 0.0000 C 0 0 0 0 0 0 0 - -0.2791 -1.8778 0.0000 C 0 0 0 0 0 0 0 - 0.4819 -0.4567 0.0000 C 0 0 0 0 0 0 0 - 1.9031 -0.7610 0.0000 N 0 0 0 0 0 0 0 - 1.0911 0.1014 0.0000 C 0 0 0 0 0 0 0 - 2.7150 -1.2177 0.0000 C 0 0 0 0 0 0 0 - 1 2 2 0 0 0 - 1 3 1 0 0 0 - 1 4 1 0 0 0 - 2 5 1 0 0 0 - 3 7 2 0 0 0 - 3 10 1 0 0 0 - 4 18 1 0 0 0 - 5 6 2 0 0 0 - 6 7 1 0 0 0 - 6 8 1 0 0 0 - 7 9 1 0 0 0 - 9 12 1 0 0 0 - 10 12 1 0 0 0 - 10 15 1 0 0 0 - 10 16 1 0 0 0 - 11 12 1 0 0 0 - 11 13 1 0 0 0 - 11 14 1 0 0 0 - 13 17 2 0 0 0 - 15 17 1 0 0 0 - 15 18 1 0 0 0 - 16 20 1 0 0 0 - 18 19 1 0 0 0 - 19 21 1 0 0 0 - 19 20 1 0 0 0 -> -5.001 - -$$$$ - - -CPSS- 0619981652 - - 16 17 0 0 0 0 0 0 0 0 - -0.9200 0.2900 0.0000 C 0 0 0 0 0 0 0 - -0.9200 0.9700 0.0000 C 0 0 0 0 0 0 0 - -0.3400 -0.0500 0.0000 N 0 0 0 0 0 0 0 - 0.2500 0.9700 0.0000 N 0 0 0 0 0 0 0 - 0.2500 0.2900 0.0000 C 0 0 0 0 0 0 0 - -0.3400 1.3100 0.0000 C 0 0 0 0 0 0 0 - -1.5600 0.0800 0.0000 N 0 0 0 0 0 0 0 - -1.5600 1.1800 0.0000 N 0 0 0 0 0 0 0 - -1.9500 0.6300 0.0000 C 0 0 0 0 0 0 0 - 0.8500 -0.0500 0.0000 O 0 0 0 0 0 0 0 - -0.3400 1.9900 0.0000 O 0 0 0 0 0 0 0 - 0.8500 1.3100 0.0000 C 0 0 0 0 0 0 0 - -0.3400 -0.7300 0.0000 C 0 0 0 0 0 0 0 - -1.7800 1.8400 0.0000 C 0 0 0 0 0 0 0 - 1.4400 2.3300 0.0000 Cl 0 0 0 0 0 0 0 - 0.8600 1.9900 0.0000 C 0 0 0 0 0 0 0 - 2 1 2 0 2 0 - 3 1 1 0 2 0 - 4 5 1 0 2 0 - 5 3 1 0 2 0 - 6 2 1 0 2 0 - 7 1 1 0 2 0 - 8 2 1 0 2 0 - 9 7 2 0 2 0 - 10 5 2 0 2 0 - 11 6 2 0 2 0 - 12 4 1 0 2 0 - 13 3 1 0 2 0 - 14 8 1 0 2 0 - 15 16 1 0 2 0 - 16 12 1 0 2 0 - 8 9 1 0 2 0 - 6 4 1 0 2 0 - - -> -503 - -$$$$ - - ACD/Labs1209021341 - - 21 34 0 0 0 0 0 0 0 0 1 V2000 - 21.2590 -13.5736 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4660 -16.5421 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8565 -17.0951 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8465 -14.9882 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6205 -15.8645 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9950 -14.8244 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4381 -17.6026 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0936 -15.6081 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5873 -14.6212 1.6907 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5495 -15.7650 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2777 -17.1403 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4914 -17.3289 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1515 -15.5515 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6371 -13.9293 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0791 -15.7571 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3201 -16.9584 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5642 -15.4721 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1489 -16.2995 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8079 -13.5716 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9832 -14.0551 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7930 -15.2217 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 20 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 15 1 0 0 0 0 - 2 17 1 0 0 0 0 - 3 13 1 0 0 0 0 - 3 11 1 0 0 0 0 - 3 12 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 19 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 17 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 16 1 0 0 0 0 - 9 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 20 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 16 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 21 1 0 0 0 0 - 15 18 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 21 1 0 0 0 0 -M END -> -55-r-Ge - -$$$$ - - ACD/Labs1209021340 - - 21 34 0 0 0 0 0 0 0 0 1 V2000 - 20.6383 -5.5810 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8453 -8.5495 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2358 -9.1025 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2258 -6.9956 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9998 -7.8719 0.7882 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3743 -6.8318 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8174 -9.6100 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4729 -7.6155 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9666 -6.6286 1.6907 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9288 -7.7724 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6570 -9.1477 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8707 -9.3363 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5308 -7.5589 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0164 -5.9367 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4584 -7.7645 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6994 -8.9658 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9435 -7.4795 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5282 -8.3069 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1872 -5.5790 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3625 -6.0625 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1723 -7.2291 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 20 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 15 1 0 0 0 0 - 2 17 1 0 0 0 0 - 3 13 1 0 0 0 0 - 3 11 1 0 0 0 0 - 3 12 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 19 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 17 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 16 1 0 0 0 0 - 9 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 20 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 16 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 21 1 0 0 0 0 - 15 18 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 21 1 0 0 0 0 -M END -> -55-r-SiGe - -$$$$ - - ACD/Labs1209021319 - - 21 34 0 0 0 0 0 0 0 0 1 V2000 - 11.6070 -6.1763 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8140 -9.1448 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2045 -9.6978 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1945 -7.5909 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9685 -8.4672 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3430 -7.4271 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7861 -10.2053 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4416 -8.2108 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9353 -7.2239 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8975 -8.3677 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6257 -9.7430 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8394 -9.9316 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4995 -8.1542 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9851 -6.5320 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4271 -8.3598 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6681 -9.5611 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9122 -8.0748 2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4969 -8.9022 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1559 -6.1743 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -6.6578 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1410 -7.8244 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 20 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 15 1 0 0 0 0 - 2 17 1 0 0 0 0 - 3 13 1 0 0 0 0 - 3 11 1 0 0 0 0 - 3 12 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 19 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 17 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 16 1 0 0 0 0 - 9 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 20 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 16 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 21 1 0 0 0 0 - 15 18 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 21 1 0 0 0 0 -M END -> -55-r - -$$$$ -F:\wingx\Working2\55chir.mdl - -ISIS- 3D - - 37 50 0 0 0 0 0 0 0 0 0 - 2.7058 1.1288 -0.1136 C 0 0 0 0 0 - 1.2751 -2.2399 1.0473 C 0 0 0 0 0 - -0.9427 0.2214 -0.8933 C 0 0 0 0 0 - 0.4628 1.5397 0.4500 C 0 0 0 0 0 - 1.2366 -0.6221 -0.6553 C 0 0 0 0 0 - 1.6500 0.7200 -1.2450 C 0 0 0 0 0 - -0.1743 -1.9593 0.4290 C 0 0 0 0 0 - 0.7868 0.0319 0.6883 C 0 0 0 0 0 - 1.9347 -0.0938 1.7379 C 0 0 0 0 0 - -0.7060 1.5094 1.4261 C 0 0 0 0 0 - -1.4147 0.3576 0.6301 C 0 0 0 0 0 - -0.1570 -1.1726 -0.9287 C 0 0 0 0 0 - 0.2143 1.3181 -1.0363 C 0 0 0 0 0 - 1.6388 1.2813 2.3221 C 0 0 0 0 0 - 1.3120 -1.3337 2.3661 C 0 0 0 0 0 - -0.4867 -0.6961 1.2205 C 0 0 0 0 0 - 2.2725 -1.4947 0.0414 C 0 0 0 0 0 - -0.0289 -0.5767 2.6682 C 0 0 0 0 0 - 1.8399 1.9783 0.9306 C 0 0 0 0 0 - 2.9956 -0.2447 0.6554 C 0 0 0 0 0 - 2.0160 0.6601 -2.2627 H 0 0 0 0 0 - -0.9161 -2.7412 0.5363 H 0 0 0 0 0 - -1.2360 2.4504 1.5082 H 0 0 0 0 0 - -2.4638 0.1874 0.8385 H 0 0 0 0 0 - -0.2295 -1.7567 -1.8379 H 0 0 0 0 0 - -0.0274 2.2218 -1.5821 H 0 0 0 0 0 - 2.3085 1.5739 3.1214 H 0 0 0 0 0 - 1.8617 -1.7208 3.2153 H 0 0 0 0 0 - 2.8495 -2.1165 -0.6321 H 0 0 0 0 0 - -0.7028 -1.0334 3.3825 H 0 0 0 0 0 - 1.9844 3.0517 0.9333 H 0 0 0 0 0 - 3.9977 -0.3936 1.0384 H 0 0 0 0 0 - 0.1092 1.0173 2.7127 C 0 0 0 0 0 - 3.5911 1.6349 -0.4836 H 0 0 0 0 0 - 1.5004 -3.2880 1.2129 H 0 0 0 0 0 - -1.7406 0.3089 -1.6229 H 0 0 0 0 0 - -0.2034 1.4720 3.6466 H 0 0 0 0 0 - 1 19 1 0 0 0 - 1 6 1 0 0 0 - 1 20 1 0 0 0 - 1 34 1 0 0 0 - 2 7 1 0 0 0 - 2 15 1 0 0 0 - 2 17 1 0 0 0 - 2 35 1 0 0 0 - 3 13 1 0 0 0 - 3 11 1 0 0 0 - 3 12 1 0 0 0 - 3 36 1 0 0 0 - 4 10 1 0 0 0 - 4 13 1 0 0 0 - 4 8 1 0 0 0 - 4 19 1 0 0 0 - 5 8 1 0 0 0 - 5 12 1 0 0 0 - 5 6 1 0 0 0 - 5 17 1 0 0 0 - 6 13 1 0 0 0 - 6 21 1 0 0 0 - 7 12 1 0 0 0 - 7 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-4.8785 -0.8868 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7886 -1.9122 -1.2281 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7625 -3.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6493 -3.1049 0.8868 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7625 -3.9917 3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4656 -3.9656 2.0795 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.1243 -4.8785 0.8868 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9906 -4.0178 2.0795 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1995 -5.4287 1.4370 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7886 -6.0712 1.2281 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7625 -6.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8420 -5.2198 0.0261 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7688 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6745 -2.5547 1.4370 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7364 -1.9122 1.2281 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7625 -0.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3170 -5.2198 -0.0261 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.2438 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3170 -2.7636 0.0261 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6745 -5.4287 -1.4370 C 0 0 3 0 0 0 0 0 0 0 0 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1 0 0 0 0 -M END -> -66-both - -$$$$ - - ACD/Labs1209021616 - - 27 40 0 0 0 0 0 0 0 0 1 V2000 - 20.1920 -24.9398 0.7631 Ge 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3919 -27.8986 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1028 -25.7710 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7230 -26.6132 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3632 -25.6206 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4072 -25.6852 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0464 -24.8400 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7752 -25.6487 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1606 -24.2803 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8641 -23.6437 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1582 -22.7841 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1231 -24.5624 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0001 -25.7896 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3380 -27.1179 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7372 -27.7754 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0475 -28.7578 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1278 -24.5392 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2056 -25.7523 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0698 -26.9769 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0980 -24.4062 1.8917 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4501 -26.6909 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0907 -27.0054 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8148 -27.2795 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4314 -25.8414 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8425 -25.9213 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7976 -25.9085 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4181 -23.7662 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 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0 0 0 0 0 0 0 0 - 7.3752 -27.3827 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6855 -28.3651 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7658 -24.1465 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8436 -25.3596 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7078 -26.5842 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7360 -24.0135 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0881 -26.2982 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7287 -26.6127 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4528 -26.8868 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0694 -25.4487 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4805 -25.5286 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4356 -25.5158 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0561 -23.3735 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 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0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4824 -16.1264 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3594 -17.3536 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6973 -18.6819 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0965 -19.3394 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4068 -20.3218 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4871 -16.1032 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5649 -17.3163 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4291 -18.5409 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4573 -15.9702 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8094 -18.2549 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4500 -18.5694 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1741 -18.8435 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7907 -17.4054 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2018 -17.4853 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1569 -17.4725 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7774 -15.3302 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 24 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 -M END -> -66chir-r-SiGe - -$$$$ - - ACD/Labs1209020900 - - 27 40 0 0 0 0 0 0 0 0 1 V2000 - 7.9940 -7.0418 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1939 -10.0006 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9048 -7.8730 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5250 -8.7152 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1652 -7.7226 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2092 -7.7872 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8484 -6.9420 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5772 -7.7507 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9626 -6.3823 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6661 -5.7457 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9602 -4.8861 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9251 -6.6644 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8021 -7.8916 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1400 -9.2199 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5392 -9.8774 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8495 -10.8598 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9298 -6.6412 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0076 -7.8543 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8718 -9.0789 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9000 -6.5082 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2521 -8.7929 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8927 -9.1074 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6168 -9.3815 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2334 -7.9434 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6445 -8.0233 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5996 -8.0105 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2201 -5.8682 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 24 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 -M END -> -66chir-r - -$$$$ - - ACD/Labs1209020943 - - 27 40 0 0 0 0 0 0 0 0 2 V2000 - 21.9020 -7.9158 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1019 -10.8746 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8128 -8.7470 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4330 -9.5892 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0732 -8.5966 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1172 -8.6612 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7564 -7.8160 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4852 -8.6247 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8706 -7.2563 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5741 -6.6197 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8682 -5.7601 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8331 -7.5384 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7101 -8.7656 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0480 -10.0939 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4472 -10.7514 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7575 -11.7338 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8378 -7.5152 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9156 -8.7283 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7798 -9.9529 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8080 -7.3822 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1601 -9.6669 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8007 -9.9814 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5248 -10.2555 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1414 -8.8174 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5525 -8.8973 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5076 -8.8845 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1281 -6.7422 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 24 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 -M ISO 2 1 14 7 13 -M END -> -66chir-rC13C14 - -$$$$ - - ACD/Labs1209020948 - - 27 40 0 0 0 0 0 0 0 0 2 V2000 - 8.0446 -16.1111 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2445 -19.0699 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9554 -16.9423 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5756 -17.7845 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2158 -16.7919 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2598 -16.8565 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8990 -16.0113 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6278 -16.8200 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0132 -15.4516 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7167 -14.8150 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0108 -13.9554 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9757 -15.7337 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8527 -16.9609 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1906 -18.2892 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5898 -18.9467 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9001 -19.9291 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9804 -15.7105 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0582 -16.9236 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9224 -18.1482 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9506 -15.5775 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3027 -17.8622 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9433 -18.1767 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6674 -18.4508 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2840 -17.0127 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6951 -17.0926 2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6502 -17.0798 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2707 -14.9375 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 26 1 0 0 0 0 - 1 27 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 23 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 24 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 -M ISO 2 4 14 7 13 -M END -> -66chir-rC13C14a - -$$$$ -F:\wingx\Working2\66chir.mdl - -ISIS- 3D - - 55 68 0 0 0 0 0 0 0 0 0 - 0.8868 -0.8868 -0.8868 C 0 0 0 0 0 - 0.0261 2.0795 -1.2281 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.8868 0.8868 0.8868 C 0 0 0 0 0 - 0.0000 0.0000 3.0063 C 0 0 0 0 0 - -1.2281 0.0261 2.0795 C 0 0 0 0 0 - -0.8868 -0.8868 0.8868 C 0 0 0 0 0 - 1.2281 -0.0261 2.0795 C 0 0 0 0 0 - 1.4370 -1.4370 1.4370 C 0 0 0 0 0 - 0.0261 -2.0795 1.2281 C 0 0 0 0 0 - 0.0000 -3.0063 0.0000 C 0 0 0 0 0 - 2.0795 -1.2281 0.0261 C 0 0 0 0 0 - 3.0063 0.0000 0.0000 C 0 0 0 0 0 - -1.4370 1.4370 1.4370 C 0 0 0 0 0 - -0.0261 2.0795 1.2281 C 0 0 0 0 0 - 0.0000 3.0063 0.0000 C 0 0 0 0 0 - -2.0795 -1.2281 -0.0261 C 0 0 0 0 0 - -3.0063 0.0000 0.0000 C 0 0 0 0 0 - -2.0795 1.2281 0.0261 C 0 0 0 0 0 - -1.4370 -1.4370 -1.4370 C 0 0 0 0 0 - -0.8868 0.8868 -0.8868 C 0 0 0 0 0 - 2.0795 1.2281 -0.0261 C 0 0 0 0 0 - 1.4370 1.4370 -1.4370 C 0 0 0 0 0 - -1.2281 -0.0261 -2.0795 C 0 0 0 0 0 - 0.0000 0.0000 -3.0063 C 0 0 0 0 0 - 1.2281 0.0261 -2.0795 C 0 0 0 0 0 - -0.0261 -2.0795 -1.2281 C 0 0 0 0 0 - -0.3001 2.6076 -2.1192 H 0 0 0 0 0 - -0.0192 -0.8693 3.6565 H 0 0 0 0 0 - 0.0192 0.8693 3.6565 H 0 0 0 0 0 - -2.1192 -0.3001 2.6076 H 0 0 0 0 0 - 2.1192 0.3001 2.6076 H 0 0 0 0 0 - 2.0643 -2.0643 2.0643 H 0 0 0 0 0 - -0.3001 -2.6076 2.1192 H 0 0 0 0 0 - -0.8693 -3.6565 0.0192 H 0 0 0 0 0 - 0.8693 -3.6565 -0.0192 H 0 0 0 0 0 - 2.6076 -2.1192 -0.3001 H 0 0 0 0 0 - 3.6565 -0.0192 -0.8693 H 0 0 0 0 0 - 3.6565 0.0192 0.8693 H 0 0 0 0 0 - -2.0643 2.0643 2.0643 H 0 0 0 0 0 - 0.3001 2.6076 2.1192 H 0 0 0 0 0 - 0.8693 3.6565 0.0192 H 0 0 0 0 0 - -0.8693 3.6565 -0.0192 H 0 0 0 0 0 - -2.6076 -2.1192 0.3001 H 0 0 0 0 0 - -3.6565 -0.0192 0.8693 H 0 0 0 0 0 - -3.6565 0.0192 -0.8693 H 0 0 0 0 0 - -2.6076 2.1192 -0.3001 H 0 0 0 0 0 - -2.0643 -2.0643 -2.0643 H 0 0 0 0 0 - 2.6076 2.1192 0.3001 H 0 0 0 0 0 - 2.0643 2.0643 -2.0643 H 0 0 0 0 0 - -2.1192 0.3001 -2.6076 H 0 0 0 0 0 - -0.0192 0.8693 -3.6565 H 0 0 0 0 0 - 0.0192 -0.8693 -3.6565 H 0 0 0 0 0 - 2.1192 -0.3001 -2.6076 H 0 0 0 0 0 - 0.3001 -2.6076 -2.1192 H 0 0 0 0 0 - 1 3 1 0 0 0 - 1 12 1 0 0 0 - 1 26 1 0 0 0 - 1 27 1 0 0 0 - 2 16 1 0 0 0 - 2 21 1 0 0 0 - 2 23 1 0 0 0 - 2 28 1 0 0 0 - 3 4 1 0 0 0 - 3 7 1 0 0 0 - 3 21 1 0 0 0 - 4 8 1 0 0 0 - 4 15 1 0 0 0 - 4 22 1 0 0 0 - 5 6 1 0 0 0 - 5 8 1 0 0 0 - 5 29 1 0 0 0 - 5 30 1 0 0 0 - 6 7 1 0 0 0 - 6 14 1 0 0 0 - 6 31 1 0 0 0 - 7 10 1 0 0 0 - 7 17 1 0 0 0 - 8 9 1 0 0 0 - 8 32 1 0 0 0 - 9 10 1 0 0 0 - 9 12 1 0 0 0 - 9 33 1 0 0 0 - 10 11 1 0 0 0 - 10 34 1 0 0 0 - 11 27 1 0 0 0 - 11 35 1 0 0 0 - 11 36 1 0 0 0 - 12 13 1 0 0 0 - 12 37 1 0 0 0 - 13 22 1 0 0 0 - 13 38 1 0 0 0 - 13 39 1 0 0 0 - 14 15 1 0 0 0 - 14 19 1 0 0 0 - 14 40 1 0 0 0 - 15 16 1 0 0 0 - 15 41 1 0 0 0 - 16 42 1 0 0 0 - 16 43 1 0 0 0 - 17 18 1 0 0 0 - 17 20 1 0 0 0 - 17 44 1 0 0 0 - 18 19 1 0 0 0 - 18 45 1 0 0 0 - 18 46 1 0 0 0 - 19 21 1 0 0 0 - 19 47 1 0 0 0 - 20 24 1 0 0 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0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 8 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 24 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 9 25 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 10 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 18 1 0 0 0 0 - 11 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 12 25 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 16 1 0 0 0 0 - 14 18 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 23 1 0 0 0 0 - 14 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 15 17 1 0 0 0 0 - 15 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 15 22 1 0 0 0 0 - 15 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 19 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 21 1 0 0 0 0 - 16 23 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 25 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 25 1 0 0 0 0 - 22 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 24 25 1 0 0 0 0 -M END -> -A1-25 - -$$$$ - - ACD/Labs0624021553 - - 25 60 0 0 0 0 0 0 0 0 51 V2000 - 26.4100 -10.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4100 -25.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8707 -32.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2747 -15.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6680 -18.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4573 -25.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0873 -17.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4067 -10.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0480 -2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1987 -20.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7907 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4360 -14.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3813 -18.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0773 -29.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2673 -21.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.4353 -17.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6880 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3180 -6.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7887 -33.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9380 -13.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6680 -10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8807 -17.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9420 -21.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6807 -25.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0307 -29.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 5 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 18 1 0 0 0 0 - 4 20 1 0 0 0 0 - 4 23 1 0 0 0 0 - 4 25 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 3 17 1 0 0 0 0 - 3 19 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 25 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 17 1 0 0 0 0 - 2 20 1 0 0 0 0 - 2 22 1 0 0 0 0 - 2 24 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 18 1 0 0 0 0 - 1 19 1 0 0 0 0 - 1 21 1 0 0 0 0 - 1 22 1 0 0 0 0 -M END -> -A25 - -$$$$ - - ACD/Labs0624021557 - - 25 60 0 0 0 0 0 0 0 0 51 V2000 - 26.8280 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8280 -26.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2887 -33.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6927 -16.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -18.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8753 -26.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5053 -18.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8247 -11.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6167 -20.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2087 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8540 -15.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7993 -18.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4953 -29.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6853 -21.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8533 -17.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1060 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7360 -6.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2067 -33.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3560 -13.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -10.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2987 -17.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3600 -21.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0987 -26.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4487 -29.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 5 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 18 1 0 0 0 0 - 4 20 1 0 0 0 0 - 4 23 1 0 0 0 0 - 4 25 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 3 17 1 0 0 0 0 - 3 19 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 25 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 20 1 0 0 0 0 - 2 22 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 18 1 0 0 0 0 - 1 22 1 0 0 0 0 - 2 19 1 0 0 0 0 - 2 21 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 24 1 0 0 0 0 -M END -> -AB25.003 - -$$$$ - - ACD/Labs0313030844 - - 25 29 0 0 0 0 0 0 0 0 1 V2000 - 9.1422 -13.9625 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0846 -14.3795 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1884 -13.4718 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5477 -14.0946 2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9029 -12.4961 3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6545 -13.1858 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0088 -11.5827 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4138 -11.7216 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9961 -13.3144 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5963 -13.6067 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9519 -12.0069 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7048 -17.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4176 -20.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4176 -23.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3365 -19.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1938 -19.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3135 -21.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1938 -21.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2473 -21.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6480 -21.3811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9257 -23.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7706 -23.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0893 -25.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4860 -20.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7719 -15.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 3 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 13 1 1 0 0 0 - 13 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 1 6 0 0 0 - 17 19 1 6 0 0 0 - 17 20 1 0 0 0 0 - 17 21 1 1 0 0 0 - 14 21 1 0 0 0 0 - 18 22 1 1 0 0 0 - 22 14 1 0 0 0 0 - 14 23 1 1 0 0 0 - 18 24 1 0 0 0 0 - 12 25 1 0 0 0 0 -M END -> -Adamantane-NH2 - -$$$$ - - -ISIS- 06210212592D - - 62 76 0 0 0 0 0 0 0 0999 V2000 - -3.5075 2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5075 0.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.7836 3.4345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.1776 2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5831 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1776 0.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.7836 -0.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9758 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6609 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5831 -1.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.8167 -6.4708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1333 -5.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4875 -6.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.9750 -7.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.7542 -8.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2583 -8.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.9417 -11.8083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.3500 -11.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0833 -0.9583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.3583 -0.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8917 0.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.8917 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3583 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0833 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4875 -8.4958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.7625 -8.4958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2958 -7.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.2958 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7583 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4833 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7458 -14.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6708 -14.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1417 -13.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 -12.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7542 -16.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6458 -15.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5125 -14.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9292 -16.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0167 -16.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9125 -16.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7250 -16.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8167 -14.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1833 -17.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0375 -16.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2458 -14.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1458 -14.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4208 -21.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3458 -21.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7583 -20.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3167 -20.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7250 -23.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3208 -23.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1875 -21.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7292 -23.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6917 -24.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5875 -23.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4000 -23.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4917 -21.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8583 -24.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7125 -23.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9208 -22.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8208 -22.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25 26 1 1 0 0 0 - 10 8 1 6 0 0 0 - 27 25 1 1 0 0 0 - 27 26 1 1 0 0 0 - 10 9 1 6 0 0 0 - 28 27 1 0 0 0 0 - 29 26 1 0 0 0 0 - 30 25 1 0 0 0 0 - 11 12 1 0 0 0 0 - 31 32 2 0 0 0 0 - 13 12 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 31 1 0 0 0 0 - 12 14 1 1 0 0 0 - 32 35 1 1 0 0 0 - 31 36 1 1 0 0 0 - 11 15 1 1 0 0 0 - 37 33 1 0 0 0 0 - 38 37 2 0 0 0 0 - 13 16 1 1 0 0 0 - 39 38 1 0 0 0 0 - 15 14 1 0 0 0 0 - 40 39 1 1 0 0 0 - 38 35 1 0 0 0 0 - 14 16 1 0 0 0 0 - 41 40 2 0 0 0 0 - 1 2 1 0 0 0 0 - 42 34 1 0 0 0 0 - 44 42 2 0 0 0 0 - 17 11 1 6 0 0 0 - 41 43 1 1 0 0 0 - 43 44 1 0 0 0 0 - 17 15 1 0 0 0 0 - 36 44 1 0 0 0 0 - 3 1 1 6 0 0 0 - 45 41 1 0 0 0 0 - 18 16 1 0 0 0 0 - 40 46 1 0 0 0 0 - 46 37 1 0 0 0 0 - 45 42 1 0 0 0 0 - 18 13 1 6 0 0 0 - 17 18 1 0 0 0 0 - 47 48 2 0 0 0 0 - 2 9 1 1 0 0 0 - 49 48 1 0 0 0 0 - 2 7 1 6 0 0 0 - 50 47 1 0 0 0 0 - 19 20 1 1 0 0 0 - 48 51 1 1 0 0 0 - 3 4 1 6 0 0 0 - 47 52 1 1 0 0 0 - 21 19 1 1 0 0 0 - 21 20 1 1 0 0 0 - 54 53 2 0 0 0 0 - 3 5 1 1 0 0 0 - 55 54 1 0 0 0 0 - 22 21 1 0 0 0 0 - 56 55 1 1 0 0 0 - 4 6 1 0 0 0 0 - 57 56 2 0 0 0 0 - 23 20 1 0 0 0 0 - 58 50 1 0 0 0 0 - 60 58 2 0 0 0 0 - 5 10 1 1 0 0 0 - 57 59 1 1 0 0 0 - 59 60 1 0 0 0 0 - 24 19 1 0 0 0 0 - 52 60 1 0 0 0 0 - 6 7 1 6 0 0 0 - 61 57 1 0 0 0 0 - 6 8 1 1 0 0 0 - 56 62 1 0 0 0 0 - 62 53 1 0 0 0 0 - 61 58 1 0 0 0 0 - 51 53 1 0 0 0 0 - 49 54 1 0 0 0 0 -M END -> -Adamantane - -$$$$ - - ACD/Labs0308051153 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 6.1203 -6.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -7.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -9.3213 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3808 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -9.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -9.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 8 1 0 0 0 0 -M CHG 1 5 1 -M END -> -ADP-1 - -$$$$ - - ACD/Labs0630051328 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 23.3569 -26.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4316 -26.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3942 -27.0189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3942 -28.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9892 -25.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7993 -25.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1623 -28.7528 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 24.2331 -28.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4328 -29.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 2 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 4 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 -M CHG 1 7 1 -M END -> -ADP - -$$$$ - - -ISIS- 02170613482D - -165180 0 0 0 0 0 0 0 0999 V2000 - -0.3738 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 1.0197 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3738 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 0.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1469 1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 2.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0393 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 1.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4572 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0393 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3566 -0.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0290 -0.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9193 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3400 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3566 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8124 1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2124 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2124 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0296 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8469 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3296 -2.8596 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8469 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5986 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2779 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7676 -3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0020 0.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5779 0.0887 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8227 -3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3296 1.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2779 1.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3178 -6.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -6.3428 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3178 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -6.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8385 -5.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -7.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -4.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6523 -6.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8316 -5.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1488 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6523 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3350 -7.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6626 -7.9773 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.6109 -5.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0316 -7.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3350 -8.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5040 -5.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9040 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9040 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7212 -9.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5385 -8.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0212 -10.2221 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5385 -7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2902 -9.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9695 -10.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4592 -11.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6936 -7.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2695 -7.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5143 -11.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0212 -6.3428 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.9695 -6.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8030 -5.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -5.4720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.8030 -4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 -5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7177 -4.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -6.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -3.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4685 -5.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 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5.1487 -6.4030 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3935 -10.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9004 -5.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8487 -5.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8595 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 1.1363 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.8595 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3802 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 2.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1940 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3733 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6905 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1940 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8767 -0.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2043 -0.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1526 2.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5733 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8767 -1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0457 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4457 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4457 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2629 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0802 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5629 -2.7430 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.0802 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8319 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5112 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0009 -3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2353 0.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8112 0.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0560 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5629 1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5112 1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5762 -14.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -14.2845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5762 -13.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -14.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0969 -13.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -15.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -12.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -12.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9107 -14.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -15.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0900 -13.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4072 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9107 -13.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5934 -15.9086 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9210 -15.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8693 -12.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2900 -15.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5934 -16.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7624 -13.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1624 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1624 -16.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9796 -17.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7969 -16.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2796 -18.1638 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 13.7969 -15.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5486 -17.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2279 -18.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7176 -18.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9520 -15.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5279 -15.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7727 -18.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2796 -14.2845 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.2279 -14.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5 7 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 67 68 1 0 0 0 0 - 67 69 2 0 0 0 0 - 67 70 1 0 0 0 0 - 68 71 1 0 0 0 0 - 68 72 1 0 0 0 0 - 69 73 1 0 0 0 0 - 69 74 1 0 0 0 0 - 70 75 2 0 0 0 0 - 70 76 1 0 0 0 0 - 71 73 2 0 0 0 0 - 71 77 1 0 0 0 0 - 72 78 1 0 0 0 0 - 74 79 2 0 0 0 0 - 75 79 1 0 0 0 0 - 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0 0 0 -100102 2 0 0 0 0 -100103 1 0 0 0 0 -101104 2 0 0 0 0 -101105 1 0 0 0 0 -102106 1 0 0 0 0 -102107 1 0 0 0 0 -103108 2 0 0 0 0 -103109 1 0 0 0 0 -104106 1 0 0 0 0 -104110 1 0 0 0 0 -105111 1 0 0 0 0 -107112 2 0 0 0 0 -108112 1 0 0 0 0 -109113 2 0 0 0 0 -109114 1 0 0 0 0 -110115 1 0 0 0 0 -111116 1 0 0 0 0 -113117 1 0 0 0 0 -115118 1 0 0 0 0 -116119 1 0 0 0 0 -119120 1 0 0 0 0 -120121 1 0 0 0 0 -121122 2 0 0 0 0 -121123 1 0 0 0 0 -122124 1 0 0 0 0 -122125 1 0 0 0 0 -123126 1 0 0 0 0 -123127 1 0 0 0 0 -124128 2 0 0 0 0 -124129 1 0 0 0 0 -125126 2 0 0 0 0 -126130 1 0 0 0 0 -128131 1 0 0 0 0 -129132 2 0 0 0 0 -131132 1 0 0 0 0 - 56 58 1 0 0 0 0 - 56 59 1 0 0 0 0 - 57 60 1 0 0 0 0 - 57 61 1 0 0 0 0 - 58 62 2 0 0 0 0 - 58 63 1 0 0 0 0 - 59 60 2 0 0 0 0 - 60 64 1 0 0 0 0 - 62 65 1 0 0 0 0 - 63 66 2 0 0 0 0 - 65 66 1 0 0 0 0 - 24 28 1 0 0 0 0 - 25 29 2 0 0 0 0 - 25 30 1 0 0 0 0 - 26 27 2 0 0 0 0 - 27 31 1 0 0 0 0 - 29 32 1 0 0 0 0 - 30 33 1 0 0 0 0 - 32 33 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 4 10 1 0 0 0 0 -133134 1 0 0 0 0 -133135 2 0 0 0 0 -133136 1 0 0 0 0 -134137 2 0 0 0 0 -134138 1 0 0 0 0 -135139 1 0 0 0 0 -135140 1 0 0 0 0 -136141 2 0 0 0 0 -136142 1 0 0 0 0 -137139 1 0 0 0 0 -137143 1 0 0 0 0 -138144 1 0 0 0 0 -140145 2 0 0 0 0 -141145 1 0 0 0 0 -142146 1 0 0 0 0 -142147 2 0 0 0 0 -143148 1 0 0 0 0 -144149 1 0 0 0 0 -146150 1 0 0 0 0 -148151 1 0 0 0 0 -149152 1 0 0 0 0 -152153 1 0 0 0 0 -153154 1 0 0 0 0 -154155 2 0 0 0 0 -154156 1 0 0 0 0 -155157 1 0 0 0 0 -155158 1 0 0 0 0 -156159 1 0 0 0 0 -156160 1 0 0 0 0 -157161 2 0 0 0 0 -157162 1 0 0 0 0 -158159 2 0 0 0 0 -159163 1 0 0 0 0 -161164 1 0 0 0 0 -162165 2 0 0 0 0 -164165 1 0 0 0 0 -M CHG 8 30 -1 35 1 48 -1 65 -1 96 -1 101 1 134 1 146 -1 -M CHG 1 164 -1 -M END -> -ADP_Mismatch2 - -$$$$ - - -ISIS- 06180216162D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - -1.2875 0.0000 0.0000 Ag -1 0 0 0 0 0 0 0 0 0 0 0 - -0.2250 0.0000 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M ISO 2 1 107 2 108 -M END -> -Ag - -$$$$ - - -ISIS- 01230316502D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -2.5958 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8458 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9292 -0.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.1792 -0.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7375 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6542 -0.8708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.6917 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1833 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6583 0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 2 2 0 0 0 0 - 7 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 1 6 1 -M RAD 2 7 2 8 2 -M END -> -all.005 - -$$$$ - - -ISIS- 10150318302D - - 25 22 0 0 0 0 0 0 0 0999 V2000 - 0.3042 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1292 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5375 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3625 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0875 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1125 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3333 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6292 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1917 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0167 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8417 -3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4583 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0250 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2250 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2208 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7417 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3083 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5167 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3417 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4917 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5250 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2417 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 12 13 1 0 0 0 0 - 1 6 1 0 0 0 0 - 12 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 1 7 1 0 0 0 0 - 10 16 1 0 0 0 0 - 2 3 2 0 0 0 0 - 13 17 1 0 0 0 0 - 4 8 1 0 0 0 0 - 15 18 1 0 0 0 0 - 6 9 1 0 0 0 0 - 19 20 2 0 0 0 0 - 3 4 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 10 11 2 0 0 0 0 - 19 23 1 0 0 0 0 - 3 5 1 0 0 0 0 - 19 24 1 0 0 0 0 - 11 12 2 0 0 0 0 - 23 25 1 0 0 0 0 -M END -> -Allene - -$$$$ - - -ISIS- 10150318462D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.3083 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5167 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3417 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8000 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5250 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7250 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2417 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 6 0 0 0 - 2 3 2 0 0 0 0 - 1 6 1 1 0 0 0 - 1 2 2 0 0 0 0 - 5 7 1 0 0 0 0 -M END -> -Allene1 - -$$$$ -alphapinene.cdx - ChemDraw09150521272D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 0.3020 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3020 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1270 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1270 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1270 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7145 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 - 2 3 1 0 0 0 - 3 4 1 0 0 0 - 4 5 1 0 0 0 - 5 6 2 0 0 0 - 6 1 1 0 0 0 - 1 7 1 1 0 0 - 3 7 1 1 0 0 - 2 8 1 0 0 0 - 2 9 1 0 0 0 - 6 10 1 0 0 0 -M END -> -alphapinene - -$$$$ - - -ISIS- 06120310192D - -122108 0 0 0 0 0 0 0 0999 V2000 - 0.6940 2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1639 2.0437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.4859 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6339 1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8420 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5869 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2684 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6561 1.3390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.0790 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4388 2.2250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6964 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7986 1.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1812 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8631 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6093 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8045 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0460 2.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1202 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3098 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7209 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4694 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5463 1.3856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.1411 2.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3930 -1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9711 -2.5306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.1473 -2.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7258 -3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7450 -1.7992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -4.3749 -3.2513 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.2287 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6364 -2.4729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4603 -2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8676 -3.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8769 -1.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2182 -3.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0775 -9.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0775 -8.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7702 -9.8600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.7702 -10.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2498 -9.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5533 -9.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4670 -9.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8607 -9.4600 0.0000 C 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0029 -9.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7860 -9.9808 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -4.1936 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0730 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1936 -12.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6634 -13.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0730 -12.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1333 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6032 -13.8537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.5388 -13.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7221 -13.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6032 -14.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4606 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7186 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4606 -13.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0283 -14.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7187 -13.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5917 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1551 -14.2287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 15.2862 -14.1438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.7071 -14.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.1551 -14.8828 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.2564 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4811 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2564 -13.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8158 -14.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4812 -13.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3709 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9260 -14.4287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0404 -14.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7029 -14.3438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9259 -15.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7106 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3603 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7106 -12.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3741 -13.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3604 -12.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0375 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6968 -13.3787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 27.0237 -13.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0529 -13.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6968 -14.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8564 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0811 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8564 -13.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4158 -14.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0812 -13.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9709 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5260 -14.3496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.6404 -14.2646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3029 -14.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5259 -14.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0123 1.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9381 1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7486 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3374 2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5889 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5121 1.1398 0.0000 O 0 0 0 0 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CHG 8 2 1 8 -1 10 1 22 -1 28 -1 29 1 50 1 55 -1 -M CHG 7 59 1 65 -1 83 -1 84 -1 85 1 94 -1 113 -1 -M END -> -Aminoacid-Charged - -$$$$ - - -ISIS- 11140318362D - -206192 0 0 0 0 0 0 0 0999 V2000 - -2.7855 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9605 2.3994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.9538 1.5744 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.1814 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9673 3.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3015 1.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2906 3.0177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -2.7897 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9647 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9580 -0.7548 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.0272 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9714 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3057 -0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2948 0.6885 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.4708 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0602 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 - 80 84 1 0 0 0 0 -201202 1 1 0 0 0 -201203 1 0 0 0 0 - 22 24 1 0 0 0 0 -200204 2 0 0 0 0 - 86 85 1 6 0 0 0 -200205 1 0 0 0 0 -201206 1 0 0 0 0 -206196 1 0 0 0 0 -M CHG 8 3 1 7 -1 10 1 14 -1 23 1 27 -1 30 1 34 -1 -M CHG 8 38 1 42 -1 47 1 51 -1 57 1 61 -1 68 1 72 -1 -M CHG 8 74 1 79 1 83 -1 87 1 91 -1 95 1 104 1 108 -1 -M CHG 8 112 1 116 -1 121 1 125 1 129 -1 135 1 139 -1 151 1 -M CHG 8 155 -1 160 1 164 -1 169 1 173 -1 179 1 183 -1 188 1 -M CHG 3 192 -1 202 1 205 -1 -M END -> -Amonoacids - -$$$$ - - -CPSS- 1212901454 - - 3 2 0 0 0 0 0 0 0 0 0 - -3.2500 0.5700 0.0000 C 0 0 0 0 0 0 0 - -2.5100 1.2300 0.0000 C 0 5 0 0 0 0 0 - -1.3700 0.5900 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 2 3 1 0 2 0 0 -> -ANION - -$$$$ - - -ISIS- 01310315402D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 8.0750 -1.4410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9018 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9018 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 1.2684 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.2482 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2482 -0.7637 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0750 -2.7958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.9018 -3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2482 -3.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4202 -1.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 1 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 4 1 1 0 0 0 - 11 6 1 1 0 0 0 -M END -> -antimenthol-2 - -$$$$ - - ACD/Labs0131031529 - - 11 11 0 0 0 0 0 0 0 0 1 V2000 - 9.5413 -15.8544 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2833 -16.2406 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9904 -14.7437 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7134 -14.2258 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9431 -13.9058 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2267 -15.3501 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6382 -16.8878 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7687 -15.1502 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0655 -15.5664 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4736 -13.6611 -2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6211 -15.5396 -2.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8 10 1 0 0 0 0 - 8 9 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 1 0 0 0 0 -M END -> -antimenthol - -$$$$ - - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 1175941329 - 40 43 0 0 0 0 0 0 0 0 1 V2000 - 3.8875 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6250 -1.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7708 -1.2708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8292 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9875 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3458 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.4625 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2792 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2417 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9833 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5500 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0750 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6792 -0.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1375 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5250 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6042 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5250 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9583 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3792 2.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3292 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2625 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0042 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7833 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7333 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5750 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9583 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9250 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2677 1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0294 -2.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.1757 3.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.9553 0.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8797 -3.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7683 1.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2709 -3.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1824 1.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6514 2.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5561 -2.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8880 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8340 -1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 1 4 0 0 0 0 - 4 1 4 0 0 0 0 - 6 1 1 0 0 0 0 - 2 12 1 0 0 0 0 - 5 2 1 0 0 0 0 - 14 2 2 0 0 0 0 - 15 2 2 0 0 0 0 - 9 3 4 0 0 0 0 - 8 4 4 0 0 0 0 - 19 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 5 29 1 0 0 0 0 - 11 6 1 0 0 0 0 - 16 6 2 0 0 0 0 - 10 7 4 0 0 0 0 - 13 7 4 0 0 0 0 - 25 8 4 0 0 0 0 - 9 8 4 0 0 0 0 - 26 9 4 0 0 0 0 - 17 10 4 0 0 0 0 - 22 11 1 0 0 0 0 - 11 30 1 0 0 0 0 - 12 21 4 0 0 0 0 - 20 12 4 0 0 0 0 - 18 13 4 0 0 0 0 - 17 18 4 0 0 0 0 - 17 31 1 0 0 0 0 - 18 32 1 0 0 0 0 - 20 23 4 0 0 0 0 - 20 33 1 0 0 0 0 - 21 24 4 0 0 0 0 - 21 34 1 0 0 0 0 - 23 22 4 0 0 0 0 - 24 22 4 0 0 0 0 - 23 35 1 0 0 0 0 - 24 36 1 0 0 0 0 - 27 25 4 0 0 0 0 - 25 37 1 0 0 0 0 - 28 26 4 0 0 0 0 - 26 38 1 0 0 0 0 - 28 27 4 0 0 0 0 - 27 39 1 0 0 0 0 - 28 40 1 0 0 0 0 -M END -> -arom.001 - -$$$$ - - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 1175941329 - 37 40 0 0 0 0 0 0 0 0 1 V2000 - -2.3792 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3917 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9167 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9833 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6458 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1500 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8917 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3000 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3083 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9833 1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3000 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9625 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6375 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0292 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6833 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9625 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6375 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4333 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2167 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9000 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9833 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6750 3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2125 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3108 -1.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6869 2.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9604 -1.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9603 3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7167 2.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4053 -3.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0758 -2.3829 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0756 -2.3831 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7501 -0.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8385 1.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.0448 1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1437 4.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7405 4.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 1 4 0 0 0 0 - 8 1 4 0 0 0 0 - 10 2 1 0 0 0 0 - 15 2 2 0 0 0 0 - 3 4 4 0 0 0 0 - 3 7 4 0 0 0 0 - 16 4 1 0 0 0 0 - 5 6 4 0 0 0 0 - 11 5 4 0 0 0 0 - 6 9 4 0 0 0 0 - 7 8 4 0 0 0 0 - 19 8 1 0 0 0 0 - 9 13 4 0 0 0 0 - 9 12 4 0 0 0 0 - 14 10 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 12 4 0 0 0 0 - 11 26 1 0 0 0 0 - 12 17 4 0 0 0 0 - 13 14 4 0 0 0 0 - 13 27 1 0 0 0 0 - 18 14 4 0 0 0 0 - 20 16 4 0 0 0 0 - 21 16 4 0 0 0 0 - 17 18 4 0 0 0 0 - 17 28 1 0 0 0 0 - 18 29 1 0 0 0 0 - 19 30 1 0 0 0 0 - 19 31 1 0 0 0 0 - 19 32 1 0 0 0 0 - 22 20 4 0 0 0 0 - 20 33 1 0 0 0 0 - 23 21 4 0 0 0 0 - 21 34 1 0 0 0 0 - 22 24 4 0 0 0 0 - 22 35 1 0 0 0 0 - 24 23 4 0 0 0 0 - 23 36 1 0 0 0 0 - 24 37 1 0 0 0 0 -M END -> -arom.002 - -$$$$ - - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 1175941329 - 42 44 0 0 0 0 0 0 0 0 1 V2000 - 0.5792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5708 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5792 -0.6750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7458 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7458 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7333 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9125 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0792 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9083 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5917 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9083 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7333 3.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2375 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2292 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8917 1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9000 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9083 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0625 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0542 2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2125 1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2417 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0625 4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2417 3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6049 -0.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1552 -4.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1595 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9761 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6935 -1.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4782 -0.4248 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4780 -0.4250 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9875 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0576 0.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0547 2.6476 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0546 2.5191 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0106 0.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7896 1.6068 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7893 1.6067 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1579 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0576 5.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1600 3.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 4 0 0 0 0 - 4 1 4 0 0 0 0 - 6 1 1 0 0 0 0 - 3 2 4 0 0 0 0 - 8 2 1 0 0 0 0 - 11 3 1 0 0 0 0 - 3 5 4 0 0 0 0 - 5 4 4 0 0 0 0 - 18 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 6 26 1 0 0 0 0 - 9 7 1 0 0 0 0 - 12 7 2 0 0 0 0 - 14 8 2 0 0 0 0 - 17 8 1 0 0 0 0 - 10 9 4 0 0 0 0 - 13 9 4 0 0 0 0 - 15 10 4 0 0 0 0 - 19 11 4 0 0 0 0 - 20 11 4 0 0 0 0 - 16 13 4 0 0 0 0 - 13 27 1 0 0 0 0 - 16 15 4 0 0 0 0 - 15 28 1 0 0 0 0 - 16 29 1 0 0 0 0 - 21 17 1 0 0 0 0 - 18 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 - 24 19 4 0 0 0 0 - 19 33 1 0 0 0 0 - 23 20 4 0 0 0 0 - 20 34 1 0 0 0 0 - 22 21 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 22 39 1 0 0 0 0 - 25 23 4 0 0 0 0 - 23 40 1 0 0 0 0 - 24 25 4 0 0 0 0 - 24 41 1 0 0 0 0 - 25 42 1 0 0 0 0 -M END -> -arom - -$$$$ - - ACD/Labs0705051712 - - 28 32 0 0 0 0 0 0 0 0 1 V2000 - 21.5571 -8.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9465 -7.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9465 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1676 -7.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1676 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5571 -4.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7782 -8.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3888 -7.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3888 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7782 -4.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7782 -9.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5571 -9.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -10.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -13.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5460 -14.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4704 -19.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8725 -19.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8977 -17.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0934 -19.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1186 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0 0 0 0 0 0 0 0 0 0 - 1.9689 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7368 -3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4689 -3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7368 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4689 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2009 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3349 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4689 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6029 -3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6029 -5.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3349 -0.2830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0670 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6029 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1292 -7.2830 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6029 -6.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7368 -6.7830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.4689 1.2170 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 5.9330 -0.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0670 0.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7368 -1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4689 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9129 2.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0659 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2929 1.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5058 1.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2789 2.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4319 2.3903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4319 0.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6589 -0.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5058 0.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1999 -3.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0058 -3.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1999 -5.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0058 -5.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8024 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5995 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9455 0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5470 1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6809 -2.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0795 -1.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3349 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4699 -0.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 2 19 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 6 2 0 0 0 0 - 4 11 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 11 2 0 0 0 0 - 6 12 1 0 0 0 0 - 7 12 2 0 0 0 0 - 8 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 13 1 0 0 0 0 - 9 19 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 23 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 23 1 0 0 0 0 - 14 20 1 0 0 0 0 - 14 21 2 0 0 0 0 - 15 22 2 0 0 0 0 - 16 18 2 0 0 0 0 - 17 18 2 0 0 0 0 - 1 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 1 26 1 0 0 0 0 - 2 27 1 0 0 0 0 - 2 28 1 0 0 0 0 - 2 29 1 0 0 0 0 - 3 30 1 0 0 0 0 - 3 31 1 0 0 0 0 - 3 32 1 0 0 0 0 - 4 33 1 0 0 0 0 - 5 34 1 0 0 0 0 - 6 35 1 0 0 0 0 - 7 36 1 0 0 0 0 - 8 37 1 0 0 0 0 - 8 38 1 0 0 0 0 - 9 39 1 0 0 0 0 - 9 40 1 0 0 0 0 - 10 41 1 0 0 0 0 - 10 42 1 0 0 0 0 - 13 43 1 0 0 0 0 - 20 44 1 0 0 0 0 -M CHG 3 16 -1 18 1 19 1 -M END -> -azidophenyl-128489 - -$$$$ - - -CPSS- 1212901432 - - 10 11 0 0 0 0 0 0 0 0 0 - -2.9600 -0.1600 0.0000 C 0 0 0 0 0 0 0 - -2.9600 0.8600 0.0000 C 0 0 0 0 0 0 0 - -2.1600 1.6200 0.0000 C 0 0 0 0 0 0 0 - -1.2400 1.2900 0.0000 C 0 0 0 0 0 0 0 - -0.7300 0.8800 0.0000 C 0 0 0 0 0 0 0 - -0.7900 0.0400 0.0000 C 0 0 0 0 0 0 0 - -1.5300 -0.5700 0.0000 C 0 0 0 0 0 0 0 - -0.1900 1.3700 0.0000 C 0 0 0 0 0 0 0 - 0.5900 1.0000 0.0000 C 0 0 0 0 0 0 0 - 0.7100 0.2100 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 2 3 2 0 2 0 0 - 3 4 1 0 2 0 0 - 4 5 2 0 2 0 0 - 5 6 1 0 2 0 0 - 6 7 1 0 2 0 0 - 1 7 2 0 2 0 0 - 5 8 1 0 2 0 0 - 8 9 2 0 2 0 0 - 9 10 1 0 2 0 0 - 10 6 2 0 2 0 0 -> -AZULENE - -$$$$ - - -ISIS- 06240214312D - - 25150 0 0 0 0 0 0 0 0999 V2000 - -5.4042 -10.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0333 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0625 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4417 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5792 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9500 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4792 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6917 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1917 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8792 -6.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9417 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4083 -11.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2875 -13.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8500 -15.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1042 -17.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1667 -19.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2333 -19.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3917 -19.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0542 -19.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0708 -19.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1000 -18.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5333 -17.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6250 -15.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4042 -13.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 10 1 0 0 0 0 - 1 11 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 19 1 0 0 0 0 - 1 23 1 0 0 0 0 - 1 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 15 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 18 1 0 0 0 0 - 2 20 1 0 0 0 0 - 2 22 1 0 0 0 0 - 2 23 1 0 0 0 0 - 2 24 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 11 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 3 16 1 0 0 0 0 - 3 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 3 21 1 0 0 0 0 - 3 24 1 0 0 0 0 - 3 25 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 4 14 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 17 1 0 0 0 0 - 4 18 1 0 0 0 0 - 4 21 1 0 0 0 0 - 4 22 1 0 0 0 0 - 4 23 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 13 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 17 1 0 0 0 0 - 5 19 1 0 0 0 0 - 5 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 5 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 16 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 23 1 0 0 0 0 - 6 25 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 13 1 0 0 0 0 - 7 15 1 0 0 0 0 - 7 17 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 20 1 0 0 0 0 - 7 22 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 8 19 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 23 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 24 1 0 0 0 0 - 9 25 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 10 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 18 1 0 0 0 0 - 11 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 11 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 11 25 1 0 0 0 0 - 12 18 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 13 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 21 1 0 0 0 0 - 14 22 1 0 0 0 0 - 14 24 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 15 18 1 0 0 0 0 - 15 23 1 0 0 0 0 - 15 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 16 21 1 0 0 0 0 - 16 23 1 0 0 0 0 - 16 25 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 23 1 0 0 0 0 - 17 24 1 0 0 0 0 - 18 21 1 0 0 0 0 - 18 22 1 0 0 0 0 - 18 25 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 24 1 0 0 0 0 - 19 25 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 23 1 0 0 0 0 - 20 24 1 0 0 0 0 -M END -> -B1-25 - -$$$$ - - ACD/Labs0624021557 - - 25 60 0 0 0 0 0 0 0 0 51 V2000 - 26.8280 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8280 -26.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2887 -33.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6927 -16.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -18.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8753 -26.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5053 -18.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8247 -11.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6167 -20.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2087 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8540 -15.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7993 -18.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4953 -29.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6853 -21.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8533 -17.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1060 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7360 -6.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2067 -33.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3560 -13.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -10.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2987 -17.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3600 -21.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0987 -26.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4487 -29.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 5 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 18 1 0 0 0 0 - 4 20 1 0 0 0 0 - 4 23 1 0 0 0 0 - 4 25 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 3 17 1 0 0 0 0 - 3 19 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 25 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 20 1 0 0 0 0 - 2 22 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 18 1 0 0 0 0 - 1 22 1 0 0 0 0 - 2 19 1 0 0 0 0 - 2 21 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 24 1 0 0 0 0 -M END -> -B25.000 - -$$$$ - - ACD/Labs0624021557 - - 25 60 0 0 0 0 0 0 0 0 51 V2000 - 26.8280 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8280 -26.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2887 -33.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6927 -16.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -18.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8753 -26.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5053 -18.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8247 -11.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4660 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6167 -20.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2087 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8540 -15.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7993 -18.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4953 -29.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6853 -21.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8533 -17.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1060 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7360 -6.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2067 -33.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3560 -13.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0860 -10.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2987 -17.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3600 -21.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0987 -26.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4487 -29.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 5 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 4 13 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 18 1 0 0 0 0 - 4 20 1 0 0 0 0 - 4 23 1 0 0 0 0 - 4 25 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 3 17 1 0 0 0 0 - 3 19 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 25 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 20 1 0 0 0 0 - 2 22 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 18 1 0 0 0 0 - 1 22 1 0 0 0 0 - 2 19 1 0 0 0 0 - 2 21 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 24 1 0 0 0 0 -M END -> -B25 - -$$$$ - - ACD/Labs0707051041 - - 8 8 0 0 0 0 0 0 0 0 1 V2000 - 7.4516 -7.9354 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8398 -6.3850 0.0000 D 0 0 0 0 0 2 0 0 0 0 0 0 - 10.3901 -7.7732 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0020 -9.3235 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 12.1322 -6.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2469 -8.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5948 -6.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7095 -9.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 -M END -> -B2H5D - -$$$$ - - -ISIS- 09280015422D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 4.1152 -3.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1141 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1872 -4.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2620 -4.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2591 -3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1854 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 -M END -> -benz - -$$$$ - - ACD/Labs0920050859 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 7.3582 -6.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4887 -6.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3582 -8.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6857 -6.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4887 -4.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4887 -8.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6857 -8.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3582 -4.2138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.6857 -4.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 6 7 1 0 0 0 0 -M CHG 1 8 -1 -M END -> -benzoate - -$$$$ -trans-2,3-Dimethylsuccinimide - CDK -NMRShiftDB 20026972 mynmrshiftdb_shk3_2004-06-30_01:52:10_0964 - 9 9 0 0 0 0 0 0 0 0999 V2000 - 282.0000 1003.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 252.8754 1024.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 311.1246 1024.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 264.0000 1058.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 221.0000 1007.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 300.0000 1058.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 336.0000 999.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 247.0000 1089.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 325.0000 1083.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 6 3 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 6 1 0 0 0 0 - 4 8 1 6 0 0 0 - 6 9 1 1 0 0 0 -M END - -> -big - -$$$$ -#140/Clipboard #2 - -ISIS- 04130117102D - - 24 25 0 0 0 0 0 0 0 0999 V2000 - -1.1625 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2875 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5875 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4625 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2125 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9625 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8375 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3333 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3250 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8333 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8292 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8250 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6917 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4458 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5667 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3125 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1917 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1667 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1708 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 9 13 2 0 0 0 0 - 6 7 1 0 0 0 0 - 13 14 2 0 0 0 0 - 3 4 2 0 0 0 0 - 14 15 2 0 0 0 0 - 7 8 2 0 0 0 0 - 12 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 12 19 1 0 0 0 0 - 5 10 1 0 0 0 0 - 19 20 2 0 0 0 0 - 2 3 1 0 0 0 0 - 20 21 1 0 0 0 0 - 10 11 3 0 0 0 0 - 21 22 2 0 0 0 0 - 5 6 2 0 0 0 0 - 1 23 1 0 0 0 0 - 11 12 1 0 0 0 0 - 23 24 3 0 0 0 0 - 24 22 1 0 0 0 0 -M END -> -bigAltCycle - -$$$$ - - -ISIS- 01300313392D - - 13 12 0 0 0 0 0 0 0 0999 V2000 - 2.3667 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1167 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1417 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1167 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4292 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3458 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0333 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8333 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8042 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3042 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5500 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0917 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0625 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 12 13 1 0 0 0 0 -M END -> -Bl1 - -$$$$ - - -ISIS- 01300313532D - - 8 11 0 0 0 0 0 0 0 0999 V2000 - 1.9917 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9083 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0708 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0667 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3042 -0.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3667 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0542 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 7 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -bl3 - -$$$$ - - -ISIS- 01300317232D - - 6 7 0 0 0 0 0 0 0 0999 V2000 - 0.0542 -2.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1167 -2.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0333 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0333 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7000 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7042 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 1 0 0 0 0 -M END -> -bl4 - -$$$$ - - -ISIS- 01300318422D - - 7 9 0 0 0 0 0 0 0 0999 V2000 - 8.1208 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0375 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0333 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8875 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9208 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5417 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1292 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 3 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 3 1 0 0 0 0 -M END -> -bl5 - -$$$$ - - -ISIS- 02050216312D - - 13 18 0 0 0 0 0 0 0 0999 V2000 - 5.3625 -10.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6333 -9.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6042 -10.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3875 -11.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0875 -11.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6292 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6583 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9167 -10.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1375 -11.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0250 -11.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0833 -12.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6833 -10.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8500 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 1 4 1 0 0 0 0 - 4 9 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 5 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 4 1 0 0 0 0 - 3 12 1 0 0 0 0 - 1 3 1 0 0 0 0 - 3 13 1 0 0 0 0 - 13 12 1 0 0 0 0 -M END -> -block1 - -$$$$ - - -ISIS- 08260309562D - - 49 54 0 0 0 0 0 0 0 0999 V2000 - 5.0522 -7.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6294 -8.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0338 -9.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8609 -9.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3098 -8.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8751 -7.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8045 -8.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4060 -7.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5847 -7.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1596 -8.2466 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5621 -8.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3896 -8.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2503 -7.9242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2572 -7.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3733 -8.2907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.4757 -7.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3663 -9.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3331 -7.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3120 -9.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3193 -10.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3508 -10.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0297 -10.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0337 -9.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7068 -9.0719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3449 -11.3967 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2179 -8.2572 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.2173 -8.2497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5284 -9.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7223 -9.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9132 -9.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8265 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5897 -9.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4743 -9.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7303 -8.2307 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0557 -7.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4167 -8.1078 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 9.3561 -7.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0226 -8.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4159 -7.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4306 -9.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2534 -9.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6600 -8.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2424 -7.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0623 -7.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6087 -8.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5830 -8.3322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.5391 -7.3289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6227 -9.3356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6447 -8.3883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 9 10 1 0 0 0 0 - 23 24 1 0 0 0 0 - 10 11 1 0 0 0 0 - 21 25 1 0 0 0 0 - 11 12 1 0 0 0 0 - 16 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 6 1 1 0 0 0 0 - 10 13 1 0 0 0 0 - 1 2 2 0 0 0 0 - 13 14 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 30 26 1 0 0 0 0 - 2 7 1 0 0 0 0 - 5 31 1 0 0 0 0 - 13 15 1 0 0 0 0 - 32 33 2 0 0 0 0 - 7 8 1 0 0 0 0 - 15 16 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 17 1 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 1 0 0 0 0 - 36 32 1 0 0 0 0 - 31 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 15 18 1 0 0 0 0 - 37 38 1 0 0 0 0 - 4 5 1 0 0 0 0 - 17 19 2 0 0 0 0 - 2 3 1 0 0 0 0 - 19 20 1 0 0 0 0 - 5 6 2 0 0 0 0 - 39 43 2 0 0 0 0 - 39 38 1 0 0 0 0 - 38 40 2 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 43 1 0 0 0 0 - 20 21 2 0 0 0 0 - 7 12 1 0 0 0 0 - 35 44 2 0 0 0 0 - 45 42 1 0 0 0 0 - 21 22 1 0 0 0 0 - 45 46 1 0 0 0 0 - 8 9 1 0 0 0 0 - 46 47 1 0 0 0 0 - 22 23 2 0 0 0 0 - 46 48 1 0 0 0 0 - 23 17 1 0 0 0 0 - 46 49 1 0 0 0 0 -M END -> -BM14_M - -$$$$ - - ACD/Labs0709041236 - - 21 18 0 0 0 0 0 0 0 0 1 V2000 - 3.7308 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -2.4008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -2.9305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -9.8510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8898 -12.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9299 -12.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -13.3113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9305 -14.1115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -16.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5297 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -15.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 1 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 2 0 0 0 0 - 7 8 1 0 0 0 0 - 11 8 1 0 0 0 0 - 10 12 1 6 0 0 0 - 10 13 1 1 0 0 0 - 16 15 2 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 19 1 1 0 0 0 - 20 18 1 0 0 0 0 - 21 18 1 0 0 0 0 -M END -> -bond_warn - -$$$$ - - ACD/Labs0709041250 - - 47 40 0 0 0 0 0 0 0 0 1 V2000 - 3.7308 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -2.4008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -2.9305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -9.8510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8898 -12.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9299 -12.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -13.3113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9305 -14.1115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -16.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5297 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -15.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0552 -6.4133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1259 -8.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8955 -8.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1948 -8.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2662 -10.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9757 -6.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1867 -9.8736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8028 -18.8454 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3325 -20.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7333 -20.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2531 -21.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3833 -21.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4020 -22.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7133 -20.4459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7133 -22.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6801 -4.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8698 -4.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1391 -2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4108 -5.6919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3996 -1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8091 -2.7614 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8968 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0865 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6275 -6.0075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6163 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0258 -3.0770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 1 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 2 0 0 0 0 - 7 8 1 0 0 0 0 - 11 8 1 0 0 0 0 - 10 12 1 6 0 0 0 - 10 13 1 1 0 0 0 - 16 15 2 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 19 1 1 0 0 0 - 20 18 1 0 0 0 0 - 21 18 1 0 0 0 0 - 24 23 2 0 0 0 0 - 25 24 2 0 0 0 0 - 22 23 1 0 0 0 0 - 26 23 1 0 0 0 0 - 25 27 1 6 0 0 0 - 25 28 1 1 0 0 0 - 31 30 2 0 0 0 0 - 32 31 2 0 0 0 0 - 33 32 2 0 0 0 0 - 29 30 1 0 0 0 0 - 30 34 1 1 0 0 0 - 35 33 1 0 0 0 0 - 36 33 1 0 0 0 0 - 38 37 2 0 0 0 0 - 39 37 1 0 0 0 0 - 40 38 1 0 0 0 0 - 41 38 1 0 0 0 0 - 42 37 1 0 0 0 0 - 44 43 2 0 0 0 0 - 45 44 1 0 0 0 0 - 46 44 1 0 0 0 0 - 47 43 1 0 0 0 0 -M END -> -bond_warn2 - -$$$$ - - ACD/Labs0709041252 - - 5 4 0 0 0 0 0 0 0 0 1 V2000 - 20.8968 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0865 -4.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6275 -6.0075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6163 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0258 -3.0770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 -M END -> -bond_warn3 - -$$$$ - - -ISIS- 10260413272D - - 43 47 0 0 0 0 0 0 0 0999 V2000 - 2.2714 -5.4014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.2714 -6.4462 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.5335 -4.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0818 -5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3680 -6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1783 -6.9669 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8059 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5266 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0818 -6.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4645 -6.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0645 -2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2148 -4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9852 -6.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4424 -6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0576 -3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3458 -6.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4424 -8.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3458 -5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2492 -6.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3458 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4645 -8.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2492 -4.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1561 -6.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3458 -9.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4645 -9.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1561 -5.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4424 -10.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2052 -15.9932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2052 -17.0240 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.9359 -15.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5749 -15.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6852 -17.5428 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -1.0990 -17.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6724 -14.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9344 -15.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5749 -17.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9928 -17.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3990 -13.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6616 -14.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4686 -17.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8866 -17.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3940 -13.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7805 -17.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 2 0 0 0 0 - 17 20 1 0 0 0 0 - 17 21 2 0 0 0 0 - 18 22 2 0 0 0 0 - 19 23 1 0 0 0 0 - 20 24 2 0 0 0 0 - 21 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 6 9 1 0 0 0 0 - 12 15 2 0 0 0 0 - 23 26 2 0 0 0 0 - 25 27 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 7 11 2 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 10 14 2 0 0 0 0 - 11 15 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 1 0 0 0 0 - 28 31 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 33 2 0 0 0 0 - 30 34 1 0 0 0 0 - 30 35 2 0 0 0 0 - 31 36 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 38 2 0 0 0 0 - 35 39 1 0 0 0 0 - 36 40 2 0 0 0 0 - 37 41 2 0 0 0 0 - 38 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 32 36 1 0 0 0 0 - 39 42 2 0 0 0 0 -M CHG 4 2 1 6 -1 29 1 32 -1 -M END -> -BondStereoLoss - -$$$$ - - ACD/Labs0603041925 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 4.5310 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -9.0508 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -9.0508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -6.9205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5310 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 7 6 1 0 0 0 0 -M CHG 1 6 1 -M END -> -boron - -$$$$ - - -ISIS- 09200509532D - - 60 90 0 0 0 0 0 0 0 0999 V2000 - 4.3146 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5968 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5301 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8173 -2.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3814 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0942 -2.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9557 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3917 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6070 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3865 -3.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5917 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5968 -3.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2326 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9557 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5917 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9454 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2378 0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7454 0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3917 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8942 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7301 -0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1557 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0942 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5146 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2326 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8173 0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1097 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6070 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6840 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2533 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2533 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2582 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0429 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8173 -4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1660 -4.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3865 -5.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5968 -5.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6582 -3.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7966 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5813 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1917 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8326 -3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9712 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4789 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7454 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3096 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0274 -6.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0788 -3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3520 -2.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6391 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7249 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0173 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0121 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7506 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6840 2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2941 3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4018 3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9315 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6277 -3.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0274 -7.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 5 11 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 2 0 0 0 0 - 8 19 1 0 0 0 0 - 8 20 1 0 0 0 0 - 9 31 1 0 0 0 0 - 9 20 2 0 0 0 0 - 10 12 2 0 0 0 0 - 10 34 1 0 0 0 0 - 11 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 12 35 1 0 0 0 0 - 13 16 2 0 0 0 0 - 13 38 1 0 0 0 0 - 14 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 15 21 1 0 0 0 0 - 15 17 2 0 0 0 0 - 16 22 1 0 0 0 0 - 17 23 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 26 1 0 0 0 0 - 19 27 1 0 0 0 0 - 20 29 1 0 0 0 0 - 21 24 2 0 0 0 0 - 21 22 1 0 0 0 0 - 22 40 2 0 0 0 0 - 23 25 2 0 0 0 0 - 23 26 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 51 1 0 0 0 0 - 25 52 1 0 0 0 0 - 26 28 2 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 2 0 0 0 0 - 28 30 1 0 0 0 0 - 28 54 1 0 0 0 0 - 29 32 2 0 0 0 0 - 30 43 1 0 0 0 0 - 31 33 2 0 0 0 0 - 31 34 1 0 0 0 0 - 32 41 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 42 1 0 0 0 0 - 34 36 2 0 0 0 0 - 35 37 2 0 0 0 0 - 35 38 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 45 1 0 0 0 0 - 37 46 1 0 0 0 0 - 38 39 2 0 0 0 0 - 39 40 1 0 0 0 0 - 39 48 1 0 0 0 0 - 40 49 1 0 0 0 0 - 41 43 2 0 0 0 0 - 41 44 1 0 0 0 0 - 42 45 2 0 0 0 0 - 42 44 1 0 0 0 0 - 43 55 1 0 0 0 0 - 44 59 2 0 0 0 0 - 45 47 1 0 0 0 0 - 46 48 2 0 0 0 0 - 46 47 1 0 0 0 0 - 47 60 2 0 0 0 0 - 48 50 1 0 0 0 0 - 49 51 2 0 0 0 0 - 49 50 1 0 0 0 0 - 50 58 2 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 2 0 0 0 0 - 52 53 1 0 0 0 0 - 53 56 2 0 0 0 0 - 54 55 1 0 0 0 0 - 55 57 2 0 0 0 0 - 56 57 1 0 0 0 0 - 56 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 58 60 1 0 0 0 0 - 59 60 1 0 0 0 0 -M END -> -Buckminsterfullerene - -$$$$ - - -ISIS- 06060215022D - - 25 28 0 0 0 0 0 0 0 0999 V2000 - 1.1655 2.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1644 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1167 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0081 1.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0053 2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0815 2.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7322 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0999 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5234 -1.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5848 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2158 -0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7838 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1590 -1.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1578 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0768 -3.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0016 -3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9987 -1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0208 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6514 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6609 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2581 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1828 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0175 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2646 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0792 -0.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 13 14 2 0 0 0 0 - 3 4 2 0 0 0 0 - 14 15 1 0 0 0 0 - 7 8 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 13 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 2 0 0 0 0 - 19 20 2 0 0 0 0 - 2 3 1 0 0 0 0 - 20 21 1 0 0 0 0 - 10 11 1 0 0 0 0 - 21 22 2 0 0 0 0 - 5 6 2 0 0 0 0 - 22 23 1 0 0 0 0 - 11 12 2 0 0 0 0 - 23 24 2 0 0 0 0 - 24 19 1 0 0 0 0 - 12 7 1 0 0 0 0 - 25 3 1 4 0 0 0 - 8 25 1 1 0 0 0 - 23 25 1 1 0 0 0 - 25 18 1 1 0 0 0 -M END -> -C_C6H5_4 - -$$$$ - - -ISIS- 03210614322D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - 0.7667 0.9292 0.0000 C 0 0 0 0 0 15 0 0 0 0 0 0 -M RAD 1 1 3 -M END -> -C_triplet - -$$$$ - - -ISIS- 06110212012D - -126188 0 0 0 0 0 0 0 0999 V2000 - 5.7315 -2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1013 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1226 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0190 -2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1208 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5215 -2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7131 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4860 -0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9345 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9254 -1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7074 0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8397 -1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3998 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0935 0.4811 0.0000 C 0 0 0 0 0 0 0 0 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0 - 9.6418 -12.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6040 -11.2745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1500 -9.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0250 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5542 -12.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40 42 1 0 0 0 0 - 41 59 2 0 0 0 0 - 42 45 2 0 0 0 0 - 42 59 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 44 46 2 0 0 0 0 - 45 51 1 0 0 0 0 - 46 51 1 0 0 0 0 - 46 49 1 0 0 0 0 - 47 48 1 0 0 0 0 - 47 49 1 0 0 0 0 - 48 50 2 0 0 0 0 - 49 53 2 0 0 0 0 - 50 53 1 0 0 0 0 - 51 52 2 0 0 0 0 - 52 54 1 0 0 0 0 - 52 60 1 0 0 0 0 - 53 54 1 0 0 0 0 - 54 56 2 0 0 0 0 - 55 56 1 0 0 0 0 - 56 58 1 0 0 0 0 - 58 57 1 1 0 0 0 - 58 60 1 0 0 0 0 - 60 59 1 1 0 0 0 - 1 2 2 0 0 0 0 - 61 62 1 0 0 0 0 - 1 3 1 0 0 0 0 - 63 62 1 0 0 0 0 - 58 61 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 10 2 0 0 0 0 - 3 7 1 0 0 0 0 - 4 24 2 0 0 0 0 - 4 21 1 0 0 0 0 - 5 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 6 28 1 0 0 0 0 - 6 25 2 0 0 0 0 - 7 9 1 0 0 0 0 - 8 11 2 0 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0 0 0 0 0 0 - 8.9718 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6029 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2873 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2176 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8140 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7260 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7958 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2873 -17.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7789 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3571 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7606 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8486 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 3 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 9 1 0 0 0 0 - 15 9 1 0 0 0 0 - 16 8 1 0 0 0 0 - 17 8 1 0 0 0 0 - 18 8 1 0 0 0 0 -M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13 -M END -> -c13-bu3-benzene - -$$$$ - - -ISIS- 01310316293D - - 22 25 0 0 0 0 0 0 0 0999 V2000 - 0.7779 -0.8582 -0.0952 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3189 -0.9449 -0.2221 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3045 0.1601 1.0056 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0603 -0.8366 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0628 0.4105 -0.3327 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1525 -1.7384 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2130 0.3254 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0784 1.4726 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5344 -1.3938 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6086 1.3498 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5712 0.0360 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9874 1.0669 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5942 -1.2171 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0603 -0.9397 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8777 1.4703 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4203 -0.7147 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5125 0.6643 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3349 1.5631 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3442 0.1673 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0397 0.9265 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3840 1.0390 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2047 0.3059 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 15 2 0 0 0 0 - 9 16 1 0 0 0 0 - 11 17 2 0 0 0 0 - 15 18 1 0 0 0 0 - 16 19 2 0 0 0 0 - 18 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 8 10 1 0 0 0 0 - 11 13 1 0 0 0 0 - 14 16 1 0 0 0 0 - 19 20 1 0 0 0 0 -M END -> -C20O2 - -$$$$ - - -ISIS- 05290117022D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - -2.0375 -0.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.8000 -0.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.2542 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5667 0.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9083 -1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0833 0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1000 1.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5667 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 1 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 8 1 1 0 0 0 -M END -> -C2H2F2Cl2 - -$$$$ - - -ISIS- 05290117042D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - -2.0375 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2542 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5667 0.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9083 -1.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0833 0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1000 1.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5667 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 1 0 0 0 - 1 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 2 3 0 0 0 - 2 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 8 1 1 0 0 0 -M END -> -C2H2F2Cl2_DB - -$$$$ - - -ISIS- 08260312272D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 0.1792 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0042 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M END -> -C2H6 - -$$$$ - - -ISIS- 03290218462D - -120140 0 0 0 0 0 0 0 0999 V2000 - -2.0583 -0.0500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1632 0.4979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.9125 -1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7875 -1.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1375 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9750 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5375 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4292 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4667 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3208 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0417 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4667 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2875 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2083 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5958 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2583 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2875 -1.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.3243 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4458 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3000 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4500 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2708 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8417 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1042 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1875 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3500 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9792 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3167 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8542 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0625 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1250 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7750 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5500 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1125 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.9910 0.0354 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2750 -1.6958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3583 -2.1958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2708 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6625 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7125 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6750 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8375 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7208 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1458 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6750 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9500 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6042 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3708 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2500 -6.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9702 -6.4812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.5667 -7.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.2708 -8.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.0167 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6833 -6.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.4583 -8.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5583 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4708 -7.7417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.8000 -8.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9333 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4625 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7000 -9.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0125 -9.7458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.0208 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9125 -7.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.1167 -9.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.0583 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0208 -8.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8583 -10.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3208 -10.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5750 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2417 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9118 -9.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6265 -7.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7583 -10.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5125 -10.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0083 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4000 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6667 -6.6458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.9548 -6.2104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.3500 -7.6167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.6542 -8.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9125 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2458 -6.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.5958 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3667 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3958 -7.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0792 -8.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.9833 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4542 -9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3958 -8.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9875 -9.4958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8917 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0208 -7.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.8167 -9.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7417 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9083 -8.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0417 -10.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5875 -10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6625 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3458 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0583 -13.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7333 -13.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.2958 -14.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1625 -12.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.6708 -11.6667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.1208 -12.8333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.5417 -15.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.4417 -16.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.6708 -13.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7500 -15.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3417 -16.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7500 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7000 -12.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1167 -17.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9042 -16.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6953 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1042 -15.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 52 54 1 1 0 0 0 - 21 24 1 0 0 0 0 - 52 55 1 6 0 0 0 - 10 9 1 0 0 0 0 - 53 56 1 6 0 0 0 - 25 19 1 0 0 0 0 - 57 56 1 0 0 0 0 - 1 3 1 1 0 0 0 - 55 58 1 0 0 0 0 - 26 25 1 0 0 0 0 - 53 59 1 1 0 0 0 - 11 10 1 0 0 0 0 - 60 59 1 0 0 0 0 - 27 26 1 0 0 0 0 - 61 60 1 0 0 0 0 - 11 3 1 0 0 0 0 - 62 61 1 0 0 0 0 - 54 62 1 1 0 0 0 - 28 27 1 0 0 0 0 - 54 63 1 6 0 0 0 - 28 20 1 0 0 0 0 - 55 64 1 0 0 0 0 - 63 68 1 0 0 0 0 - 64 65 1 0 0 0 0 - 68 65 1 0 0 0 0 - 29 20 1 0 0 0 0 - 52 66 1 6 0 0 0 - 12 3 1 0 0 0 0 - 57 67 1 0 0 0 0 - 67 58 1 0 0 0 0 - 21 30 1 0 0 0 0 - 4 1 1 0 0 0 0 - 60 69 1 1 0 0 0 - 29 31 1 0 0 0 0 - 61 70 1 1 0 0 0 - 4 13 1 0 0 0 0 - 68 71 1 6 0 0 0 - 30 32 1 0 0 0 0 - 65 72 1 6 0 0 0 - 31 32 1 0 0 0 0 - 67 73 1 6 0 0 0 - 57 74 1 6 0 0 0 - 69 70 2 0 0 0 0 - 74 73 2 0 0 0 0 - 72 71 2 0 0 0 0 - 18 33 1 6 0 0 0 - 70 75 1 0 0 0 0 - 12 14 1 0 0 0 0 - 69 76 1 0 0 0 0 - 23 34 1 0 0 0 0 - 77 72 1 0 0 0 0 - 34 24 1 0 0 0 0 - 78 71 1 0 0 0 0 - 19 20 1 0 0 0 0 - 79 73 1 0 0 0 0 - 19 21 1 0 0 0 0 - 80 74 1 0 0 0 0 - 21 20 1 0 0 0 0 - 5 2 1 0 0 0 0 - 81 82 1 1 0 0 0 - 13 15 1 0 0 0 0 - 81 83 1 1 0 0 0 - 35 36 1 0 0 0 0 - 81 84 1 6 0 0 0 - 14 15 1 0 0 0 0 - 82 85 1 6 0 0 0 - 35 37 1 1 0 0 0 - 86 85 1 0 0 0 0 - 84 87 1 0 0 0 0 - 38 35 1 0 0 0 0 - 82 88 1 1 0 0 0 - 1 16 1 6 0 0 0 - 89 88 1 0 0 0 0 - 39 36 1 0 0 0 0 - 90 89 1 0 0 0 0 - 6 5 1 0 0 0 0 - 91 90 1 0 0 0 0 - 83 91 1 1 0 0 0 - 40 39 1 0 0 0 0 - 83 92 1 6 0 0 0 - 6 17 1 0 0 0 0 - 84 93 1 0 0 0 0 - 92 97 1 0 0 0 0 - 38 41 1 0 0 0 0 - 93 94 1 0 0 0 0 - 97 94 1 0 0 0 0 - 17 7 1 0 0 0 0 - 81 95 1 6 0 0 0 - 42 36 1 0 0 0 0 - 86 96 1 0 0 0 0 - 96 87 1 0 0 0 0 - 43 42 1 0 0 0 0 - 89 98 1 1 0 0 0 - 4 7 1 0 0 0 0 - 90 99 1 1 0 0 0 - 44 43 1 0 0 0 0 - 97100 1 6 0 0 0 - 18 19 1 0 0 0 0 - 94101 1 6 0 0 0 - 45 44 1 0 0 0 0 - 96102 1 6 0 0 0 - 45 37 1 0 0 0 0 - 86103 1 6 0 0 0 - 46 37 1 0 0 0 0 -105104 1 6 0 0 0 - 18 20 1 1 0 0 0 -105106 1 1 0 0 0 - 38 47 1 0 0 0 0 -105107 1 0 0 0 0 -105110 1 0 0 0 0 - 8 2 1 0 0 0 0 -107108 1 1 0 0 0 - 46 48 1 0 0 0 0 -109107 1 0 0 0 0 - 21 18 1 0 0 0 0 - 47 49 1 0 0 0 0 - 48 49 1 0 0 0 0 -112108 1 0 0 0 0 -112109 1 0 0 0 0 - 1 2 1 0 0 0 0 -113111 1 0 0 0 0 -112113 2 0 0 0 0 -109108 1 1 0 0 0 - 35 50 1 6 0 0 0 -113114 1 0 0 0 0 -110111 1 0 0 0 0 -110114 1 1 0 0 0 -111114 1 1 0 0 0 - 22 19 1 0 0 0 0 -108115 1 0 0 0 0 - 40 51 1 0 0 0 0 -109116 1 6 0 0 0 - 51 41 1 0 0 0 0 -111117 1 6 0 0 0 - 9 8 1 0 0 0 0 -114118 1 0 0 0 0 - 23 22 1 0 0 0 0 -107119 1 6 0 0 0 - 52 53 1 1 0 0 0 -110120 1 0 0 0 0 -M END -> -C3V - -$$$$ - - -CPSS- 1212901458 - - 4 4 0 0 0 0 0 0 0 0 0 - -3.2100 0.7200 0.0000 C 0 0 0 0 0 0 0 - -2.4000 1.6200 0.0000 C 0 0 0 0 0 0 0 - -1.1900 0.6600 0.0000 C 0 0 0 0 0 0 0 - -1.9100 -0.4500 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 2 3 2 0 2 0 0 - 1 4 2 0 2 0 0 - 4 3 1 0 2 0 0 -> -C4H4 - -$$$$ - - ACD/Labs0820041047 - - 25 32 0 0 0 0 0 0 0 0 1 V2000 - 7.6081 -15.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2182 -12.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1182 -8.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0122 -10.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6369 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8686 -15.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9443 -17.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9988 -16.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5223 -17.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8786 -16.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2649 -15.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8241 -10.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3858 -8.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2303 -9.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7483 -12.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7708 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1676 -7.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1102 -9.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0006 -8.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -12.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4691 -14.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5286 -10.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5286 -13.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3375 -10.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3375 -13.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 6 1 0 0 0 0 - 1 10 1 1 0 0 0 - 11 1 1 0 0 0 0 - 2 5 1 1 0 0 0 - 12 4 1 0 0 0 0 - 13 3 1 0 0 0 0 - 14 13 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 5 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 4 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 1 0 0 0 - 20 4 1 0 0 0 0 - 21 20 1 0 0 0 0 - 9 21 1 1 0 0 0 - 22 19 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 6 1 0 0 0 0 - 24 3 1 0 0 0 0 - 25 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 14 12 1 0 0 0 0 -M END -> -C4v-sp3-parity_calc - -$$$$ -BUCKMINSTERFULLERENE - USERSTR 07209813162D 1 1.0 0.0 115862 - - 60 90 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0208 -6.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0803 -12.6463 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.2305 -8.1153 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 15.9600 -5.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0903 -7.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1003 -8.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -9.3213 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.1215 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -10.9218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.5310 -6.3908 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2605 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -3.7308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.3113 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2693 -11.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4083 -19.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4096 -18.7665 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.7396 -16.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -14.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9988 -20.3670 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.1491 -15.8360 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 7.8786 -13.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0088 -15.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0188 -15.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5398 -13.1760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.9293 -13.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -19.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 6 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 12 1 0 0 0 0 - 16 11 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 19 16 1 0 0 0 0 - 20 14 2 0 0 0 0 - 10 20 1 0 0 0 0 - 21 20 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 27 24 1 0 0 0 0 - 28 23 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 1 0 0 0 0 - 31 28 1 0 0 0 0 - 32 26 2 0 0 0 0 - 22 32 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 27 1 0 0 0 0 -M CHG 8 5 -1 6 -1 12 1 15 -1 16 -1 20 1 24 1 27 -1 -M CHG 2 28 -1 32 1 -M END -> -charge-NO2-Feature2 - -$$$$ - - -ISIS- 01180320192D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -3.6514 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6526 -1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7336 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8088 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8117 -0.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7354 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8958 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5737 -1.9319 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 8 1 -M END -> -Charge-Taut-t1 - -$$$$ - - -ISIS- 01200309462D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -3.0223 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0234 -11.0565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1044 -11.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1797 -11.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1825 -9.9880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.1062 -9.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2667 -11.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9445 -11.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t10 - -$$$$ - - -ISIS- 01200309462D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 4.9360 -10.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9349 -11.2440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8539 -11.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7786 -11.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7758 -10.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8521 -9.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6916 -11.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0138 -11.7736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 3 0 0 0 0 -M CHG 1 8 1 -M END -> -Charge-Taut-t11 - -$$$$ - - -ISIS- 01200311032D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 11.1485 -10.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1474 -11.1148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0664 -11.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9911 -11.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9883 -10.0463 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.0646 -9.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9041 -11.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2263 -11.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t12 - -$$$$ - - -ISIS- 01200311012D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -2.8181 -14.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8192 -15.2856 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9002 -15.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9755 -15.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9783 -14.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9020 -13.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0625 -15.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7403 -15.8152 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 3 0 0 0 0 -M CHG 1 8 1 -M END -> -Charge-Taut-t13 - -$$$$ - - -ISIS- 01200311012D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 4.5277 -14.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5266 -15.2148 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4456 -15.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3703 -15.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3675 -14.1463 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4438 -13.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2833 -15.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6055 -15.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t14 - -$$$$ - - -ISIS- 01180320192D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.6486 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6474 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5664 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4912 -1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4883 -0.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5646 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4042 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7263 -1.9652 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 8 1 -M END -> -Charge-Taut-t2 - -$$$$ - - -ISIS- 01180320192D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 7.9569 -0.3375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9557 -1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8747 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7995 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7966 -0.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8729 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7125 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0346 -1.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 1 0 0 0 0 -M CHG 1 1 1 -M END -> -Charge-Taut-t3 - -$$$$ - - -ISIS- 01180320182D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -3.2848 -4.6791 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.2859 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3669 -6.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4422 -5.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4450 -4.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3687 -4.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5292 -6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2070 -6.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 1 0 0 0 0 -M CHG 1 1 1 -M END -> -Charge-Taut-t4 - -$$$$ - - -ISIS- 01180320182D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.6736 -4.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6724 -5.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5914 -5.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5162 -5.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5133 -4.1463 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.5896 -3.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4292 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7513 -5.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 1 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t5 - -$$$$ - - -ISIS- 01180320182D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 7.9902 -3.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9891 -5.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9081 -5.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8328 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8300 -3.9588 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.9063 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7458 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0680 -5.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t6 - -$$$$ - - -ISIS- 01180321582D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -3.4931 -8.0541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4943 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5753 -9.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6505 -9.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6534 -8.0505 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.5771 -7.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7375 -9.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4154 -9.6486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 1 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t7 - -$$$$ - - -ISIS- 01200309222D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -2.3348 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3359 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4169 -6.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4922 -6.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4950 -5.0796 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.4187 -4.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4208 -6.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2570 -6.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t8 - -$$$$ - - -ISIS- 01200309222D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 5.0527 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0516 -6.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9706 -6.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8953 -6.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8925 -5.3171 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9688 -4.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8083 -6.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1305 -6.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 -M CHG 1 5 1 -M END -> -Charge-Taut-t9 - -$$$$ - - ACD/Labs0224041602 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 6.8191 -20.0064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.4791 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3388 -20.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7396 -19.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3288 -20.8066 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 17.7296 -19.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2186 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7483 -21.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7553 -20.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 6 2 0 0 0 0 -M CHG 2 1 1 5 -1 -M END -> -charge-taut_Feature - -$$$$ - - -ISIS- 01140315392D - - 10 9 0 0 0 0 0 0 0 0999 V2000 - -3.0667 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7958 -0.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.3292 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7333 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2042 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3875 -2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4500 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2000 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3167 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 4 2 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 1 10 1 0 0 0 0 -M CHG 1 2 1 -M END -> -Charge-Taut1 - -$$$$ - - -ISIS- 01140316022D - - 14 14 0 0 0 0 0 0 0 0999 V2000 - -1.3709 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1000 -0.2958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.6334 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0375 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4916 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5541 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6209 1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0792 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1417 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7042 0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7667 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5167 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5458 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 8 9 2 0 0 0 0 - 5 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 2 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 9 10 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 13 1 0 0 0 0 - 1 7 1 0 0 0 0 - 8 14 1 0 0 0 0 - 13 14 2 0 0 0 0 -M CHG 1 2 1 -M END -> -Charge-Taut2 - -$$$$ - - -ISIS- 01170318252D - - 48 48 0 0 0 0 0 0 0 0999 V2000 - -3.5556 1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5568 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6378 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7130 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7159 1.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6396 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4779 -0.0569 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7444 1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7432 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6622 -0.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5870 0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5841 1.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6604 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8221 -0.0902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.0527 1.5375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.0516 0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9706 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8953 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8925 1.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9688 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8083 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1305 -0.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1889 -2.8041 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.1901 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2711 -4.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3463 -3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3492 -2.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2729 -2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4333 -4.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1112 -4.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7694 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7682 -3.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6872 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6120 -3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6091 -2.2713 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.6854 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5250 -3.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8471 -3.8694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0861 -2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0849 -3.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0039 -3.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9287 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9258 -2.0838 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.0021 -1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8417 -3.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1638 -3.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 22 2 0 0 0 0 - 22 17 1 0 0 0 0 - 1 2 1 0 0 0 0 - 20 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 25 26 1 0 0 0 0 - 10 11 1 0 0 0 0 - 26 27 2 0 0 0 0 - 27 28 1 0 0 0 0 - 11 12 2 0 0 0 0 - 28 29 1 0 0 0 0 - 3 4 2 0 0 0 0 - 29 30 1 0 0 0 0 - 30 25 2 0 0 0 0 - 12 13 1 0 0 0 0 - 28 31 2 0 0 0 0 - 26 32 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 9 2 0 0 0 0 - 33 34 1 0 0 0 0 - 4 5 1 0 0 0 0 - 34 35 2 0 0 0 0 - 12 15 1 0 0 0 0 - 35 36 1 0 0 0 0 - 36 37 1 0 0 0 0 - 10 16 2 0 0 0 0 - 37 38 2 0 0 0 0 - 38 33 1 0 0 0 0 - 5 6 2 0 0 0 0 - 36 39 2 0 0 0 0 - 6 1 1 0 0 0 0 - 34 40 1 0 0 0 0 - 17 18 2 0 0 0 0 - 41 42 1 0 0 0 0 - 18 19 1 0 0 0 0 - 42 43 1 0 0 0 0 - 4 7 1 0 0 0 0 - 43 44 2 0 0 0 0 - 19 20 2 0 0 0 0 - 44 45 1 0 0 0 0 - 45 46 2 0 0 0 0 - 46 41 1 0 0 0 0 - 20 21 1 0 0 0 0 - 44 47 1 0 0 0 0 - 2 8 2 0 0 0 0 - 42 48 2 0 0 0 0 -M CHG 6 8 1 16 1 17 1 25 1 37 1 45 1 -M END -> -Charge-Taut2a - -$$$$ - - -ISIS- 07280414462D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - -2.4083 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5833 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -A 1 -CH2+. -M END -> -charge - -$$$$ - - ACD/Labs0322051106 - - 4 4 0 0 0 0 0 0 0 0 2 V2000 - 6.9205 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -5.5905 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 11.7108 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -9.3213 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 1 4 1 0 0 0 0 -M CHG 2 2 2 4 -2 -M END -> -charged - -$$$$ - - -ISIS- 09190215482D - - 94100 0 0 0 0 0 0 0 0999 V2000 - -2.1556 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1568 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2378 -0.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3130 -0.2602 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - -0.3159 0.8078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2396 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9973 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9984 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0794 -0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0812 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9173 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0804 -1.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2431 2.3961 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0569 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0557 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9747 -0.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8995 -0.4477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8966 0.6203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9729 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2152 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2141 -0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1331 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1313 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2952 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1321 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9694 2.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8500 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9125 1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9750 1.7792 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 14.0375 1.7792 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.1000 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7583 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8208 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8833 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9458 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0083 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2139 -5.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2151 -6.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2961 -6.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3713 -6.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3742 -5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2979 -4.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2431 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2443 -9.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3253 -10.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4005 -9.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4034 -8.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3271 -7.9705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -5.1339 -4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4564 -4.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1631 -7.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4855 -7.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3265 -11.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2722 -3.6622 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 3.8789 -8.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8789 -9.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7113 -9.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7113 -8.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7909 -7.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8777 -4.8791 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 3.8766 -5.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7956 -6.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7203 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7175 -4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7938 -4.3497 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6434 -7.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6406 -6.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9611 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9599 -7.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1276 -9.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4626 -9.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9577 -4.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6353 -4.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1247 -8.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1247 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9571 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9571 -8.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0367 -7.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1236 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1224 -6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0414 -6.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9662 -6.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9633 -4.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0396 -4.4414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8892 -7.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8864 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2069 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2057 -7.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3734 -9.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7084 -9.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2036 -4.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8811 -4.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2667 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1868 3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 43 44 2 0 0 0 0 - 5 6 2 0 0 0 0 - 44 45 1 0 0 0 0 - 18 19 1 0 0 0 0 - 45 46 2 0 0 0 0 - 19 14 1 0 0 0 0 - 46 47 1 0 0 0 0 - 6 1 1 0 0 0 0 - 47 48 2 0 0 0 0 - 48 43 1 0 0 0 0 - 39 48 1 0 0 0 0 - 37 49 1 0 0 0 0 - 20 21 1 0 0 0 0 - 41 50 1 0 0 0 0 - 43 51 1 0 0 0 0 - 21 22 2 0 0 0 0 - 47 52 1 0 0 0 0 - 22 15 1 0 0 0 0 - 45 53 1 0 0 0 0 - 7 8 1 0 0 0 0 - 42 54 1 0 0 0 0 - 55 56 1 0 0 0 0 - 14 23 1 0 0 0 0 - 23 20 2 0 0 0 0 - 20 24 1 0 0 0 0 - 8 9 2 0 0 0 0 - 57 58 1 0 0 0 0 - 58 59 1 0 0 0 0 - 59 55 1 0 0 0 0 - 56 57 2 0 0 0 0 - 22 25 1 0 0 0 0 - 9 2 1 0 0 0 0 - 60 61 1 0 0 0 0 - 19 26 2 0 0 0 0 - 61 62 1 0 0 0 0 - 62 63 1 0 0 0 0 - 1 10 1 0 0 0 0 - 63 64 1 0 0 0 0 - 27 28 1 0 0 0 0 - 64 65 2 0 0 0 0 - 65 60 1 0 0 0 0 - 62 59 2 0 0 0 0 - 10 7 2 0 0 0 0 - 58 66 2 0 0 0 0 - 28 29 2 0 0 0 0 - 66 67 1 0 0 0 0 - 67 63 2 0 0 0 0 - 1 2 2 0 0 0 0 - 29 30 1 0 0 0 0 - 68 69 1 0 0 0 0 - 69 55 2 0 0 0 0 - 61 68 2 0 0 0 0 - 7 11 1 0 0 0 0 - 56 70 1 0 0 0 0 - 30 31 1 0 0 0 0 - 57 71 1 0 0 0 0 - 60 72 1 0 0 0 0 - 9 12 1 0 0 0 0 - 64 73 1 0 0 0 0 - 74 75 2 0 0 0 0 - 32 33 1 0 0 0 0 - 2 3 1 0 0 0 0 - 33 34 2 0 0 0 0 - 6 13 1 0 0 0 0 - 34 35 2 0 0 0 0 - 76 77 2 0 0 0 0 - 77 78 1 0 0 0 0 - 78 74 1 0 0 0 0 - 75 76 1 0 0 0 0 - 35 36 1 0 0 0 0 - 79 80 2 0 0 0 0 - 3 4 2 0 0 0 0 - 80 81 1 0 0 0 0 - 14 15 2 0 0 0 0 - 81 82 1 0 0 0 0 - 37 38 2 0 0 0 0 - 82 83 2 0 0 0 0 - 83 84 1 0 0 0 0 - 84 79 1 0 0 0 0 - 81 78 2 0 0 0 0 - 38 39 1 0 0 0 0 - 77 85 1 0 0 0 0 - 15 16 1 0 0 0 0 - 85 86 2 0 0 0 0 - 86 82 1 0 0 0 0 - 39 40 2 0 0 0 0 - 4 5 1 0 0 0 0 - 87 88 2 0 0 0 0 - 88 74 1 0 0 0 0 - 80 87 1 0 0 0 0 - 40 41 1 0 0 0 0 - 75 89 1 0 0 0 0 - 16 17 2 0 0 0 0 - 76 90 1 0 0 0 0 - 41 42 2 0 0 0 0 - 79 91 1 0 0 0 0 - 42 37 1 0 0 0 0 - 83 92 1 0 0 0 0 - 17 18 2 0 0 0 0 - 93 94 1 0 0 0 0 -M CHG 8 4 1 13 -1 29 1 30 -1 48 1 54 -1 60 -1 65 1 -M END -> -Charges - -$$$$ -ZINC00499465 - -OEChem-12130401063D - - 35 36 0 0 0 0 0 0 0999 V2000 - 7.4802 -7.8472 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3857 -7.0628 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3235 -6.7585 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6445 -5.9849 3.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3606 -5.7834 3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4292 -5.0387 4.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2199 -4.6145 3.7025 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.6436 -4.9227 2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8645 -4.1156 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2904 -4.4111 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4322 -3.6046 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6950 -2.9539 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4042 -1.7483 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4909 -0.8285 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5819 -1.3490 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2947 -2.9352 0.8633 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5730 -3.9616 4.5893 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.1970 -5.4406 4.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7455 -7.1230 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7093 -2.9632 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1181 -5.7459 4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5246 -7.8411 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2472 -7.4188 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7456 -8.8813 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7628 -4.7324 5.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6837 -5.2186 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0075 -5.7994 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4503 -1.5356 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4710 0.1653 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5344 -0.8698 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9093 -7.6895 3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0557 -7.7393 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3589 -6.2180 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2040 -6.4605 2.1406 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3392 -6.5329 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 22 1 0 0 0 0 - 1 23 1 0 0 0 0 - 1 24 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 34 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 18 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 34 2 0 0 0 0 - 6 7 2 0 0 0 0 - 6 25 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 27 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 12 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 20 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 29 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 30 1 0 0 0 0 - 18 21 1 0 0 0 0 - 19 31 1 0 0 0 0 - 19 32 1 0 0 0 0 - 19 33 1 0 0 0 0 - 34 35 1 0 0 0 0 -M CHG 3 7 1 17 -1 34 1 -M END -> -ChargeSeparation - -$$$$ - - ACD/Labs0405061029 - - 40 42 0 0 0 0 0 0 0 0 2 V2000 - 13.0118 -16.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9381 -14.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3422 -15.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6895 -13.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8820 -12.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7143 -10.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2483 -10.2753 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9501 -11.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4841 -10.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1859 -11.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7199 -10.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3164 -8.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9267 -8.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2603 -6.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8562 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5089 -7.8962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0806 -8.6794 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.1199 -13.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5398 -16.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2717 -13.3262 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 23.0319 -15.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9581 -14.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3622 -14.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7096 -13.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9021 -12.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7343 -10.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2684 -9.9146 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.9702 -10.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5042 -10.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2060 -11.1484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7400 -10.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3365 -8.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9468 -7.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2804 -6.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8763 -6.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5290 -7.5355 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1006 -8.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1399 -12.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5599 -16.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2918 -12.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 20 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 18 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 20 2 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 12 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 2 0 0 0 0 - 22 40 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 39 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 38 1 0 0 0 0 - 25 26 2 0 0 0 0 - 25 40 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 37 2 0 0 0 0 - 28 29 2 0 0 0 0 - 29 32 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 1 0 0 0 0 - 32 36 1 0 0 0 0 - 32 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 2 0 0 0 0 - 35 36 1 0 0 0 0 -M CHG 4 7 1 17 -1 20 1 27 1 -M END -> -ChargeSeparation2Struct - -$$$$ - - -ISIS- 11090511422D - - 72 75 0 0 0 0 0 0 0 0999 V2000 - 0.5482 -12.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3240 -12.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5482 -13.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2277 -12.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1033 -12.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3102 -11.1397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3344 -13.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2277 -13.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0070 -12.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1102 -13.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8792 -12.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5447 -10.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0070 -13.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7863 -12.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8930 -13.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6654 -12.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2415 -11.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5482 -9.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5725 -12.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4413 -12.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5725 -13.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3518 -12.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2240 -12.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4344 -11.1259 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7690 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5448 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7690 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0069 -6.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3241 -6.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5310 -5.2147 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 1.5552 -7.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0069 -7.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7862 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3310 -7.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1000 -6.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7655 -4.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7862 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5655 -6.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1138 -7.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8862 -6.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0207 -5.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7690 -3.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3517 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6621 -6.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3517 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1310 -6.1284 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.4448 -6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6552 -5.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7732 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5490 0.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7732 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0027 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3283 0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5352 1.4353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5594 -1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0027 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7820 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3352 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1042 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7697 1.8871 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - -0.7820 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5613 0.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1180 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8904 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0165 1.4491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7732 2.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3475 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6663 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3475 -0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1268 0.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4490 0.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6594 1.4491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14 19 1 0 0 0 0 - 16 20 2 0 0 0 0 - 19 21 1 0 0 0 0 - 19 22 2 0 0 0 0 - 25 26 2 0 0 0 0 - 25 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 26 30 1 0 0 0 0 - 27 31 2 0 0 0 0 - 27 32 1 0 0 0 0 - 28 33 2 0 0 0 0 - 29 34 2 0 0 0 0 - 29 35 1 0 0 0 0 - 30 36 2 0 0 0 0 - 32 37 2 0 0 0 0 - 33 38 1 0 0 0 0 - 34 39 1 0 0 0 0 - 35 40 1 0 0 0 0 - 36 41 1 0 0 0 0 - 36 42 1 0 0 0 0 - 38 43 2 0 0 0 0 - 40 44 2 0 0 0 0 - 43 45 1 0 0 0 0 - 43 46 1 0 0 0 0 - 44 47 1 0 0 0 0 - 44 48 1 0 0 0 0 - 31 34 1 0 0 0 0 - 33 37 1 0 0 0 0 - 20 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 7 10 1 0 0 0 0 - 9 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 8 13 2 0 0 0 0 - 9 14 2 0 0 0 0 - 10 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 49 52 2 0 0 0 0 - 50 53 1 0 0 0 0 - 50 54 1 0 0 0 0 - 51 55 2 0 0 0 0 - 51 56 1 0 0 0 0 - 52 57 1 0 0 0 0 - 53 58 2 0 0 0 0 - 53 59 1 0 0 0 0 - 54 60 1 0 0 0 0 - 56 61 2 0 0 0 0 - 57 62 2 0 0 0 0 - 58 63 1 0 0 0 0 - 59 64 1 0 0 0 0 - 60 65 1 0 0 0 0 - 60 66 1 0 0 0 0 - 62 67 1 0 0 0 0 - 64 68 2 0 0 0 0 - 67 69 1 0 0 0 0 - 67 70 2 0 0 0 0 - 68 71 1 0 0 0 0 - 68 72 1 0 0 0 0 - 55 58 1 0 0 0 0 - 57 61 1 0 0 0 0 -M CHG 3 30 1 46 -1 60 1 -M END -> -Chg_C_01 - -$$$$ - - -ISIS- 11090511372D - - 66 72 0 0 0 0 0 0 0 0999 V2000 - -1.5691 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4546 -4.2753 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.5691 -2.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6725 -4.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4546 -5.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7650 -3.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4691 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6725 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6725 -5.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7725 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7650 -5.9398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5691 -6.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5029 -4.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1595 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4691 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6309 -2.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6905 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7725 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7725 -2.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8760 -4.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7839 -4.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5725 0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7344 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7905 0.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8760 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4168 -6.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8085 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8760 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6978 -5.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7839 -7.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3307 -7.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4314 -8.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7089 -8.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5059 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6204 -4.7753 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 10.5059 -2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4025 -4.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6204 -6.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8400 -4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6059 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4025 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4025 -6.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3025 -4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8400 -6.4398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5059 -6.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5779 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2345 -3.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6059 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7059 -2.8613 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3845 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3025 -6.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3025 -2.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1990 -4.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8589 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5025 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8094 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2845 -0.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1990 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4918 -6.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2665 0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1990 -0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7728 -6.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8589 -7.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4057 -7.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5064 -8.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7839 -8.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31 33 1 0 0 0 0 - 9 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 17 22 1 0 0 0 0 - 32 33 2 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 4 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 2 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 2 0 0 0 0 - 7 15 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 17 2 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 10 20 2 0 0 0 0 - 13 21 2 0 0 0 0 - 15 22 2 0 0 0 0 - 16 23 1 0 0 0 0 - 17 24 1 0 0 0 0 - 19 25 1 0 0 0 0 - 21 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 26 30 2 0 0 0 0 - 29 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 35 39 1 0 0 0 0 - 36 40 1 0 0 0 0 - 36 41 1 0 0 0 0 - 37 42 2 0 0 0 0 - 37 43 1 0 0 0 0 - 38 44 1 0 0 0 0 - 38 45 2 0 0 0 0 - 39 46 1 0 0 0 0 - 39 47 2 0 0 0 0 - 40 48 1 0 0 0 0 - 40 49 2 0 0 0 0 - 41 50 2 0 0 0 0 - 42 51 1 0 0 0 0 - 43 52 1 0 0 0 0 - 43 53 2 0 0 0 0 - 46 54 2 0 0 0 0 - 48 55 2 0 0 0 0 - 49 56 1 0 0 0 0 - 50 57 1 0 0 0 0 - 52 58 1 0 0 0 0 - 54 59 1 0 0 0 0 - 57 60 1 0 0 0 0 - 58 61 1 0 0 0 0 - 59 62 1 0 0 0 0 - 59 63 2 0 0 0 0 - 62 64 2 0 0 0 0 - 63 65 1 0 0 0 0 - 64 66 1 0 0 0 0 - 42 45 1 0 0 0 0 - 44 46 1 0 0 0 0 - 50 55 1 0 0 0 0 - 65 66 2 0 0 0 0 -M CHG 2 2 1 49 1 -M END -> -chg_O_N_01 - -$$$$ - - -ISIS- 11090511382D - - 38 44 0 0 0 0 0 0 0 0999 V2000 - 1.2363 -2.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0467 -3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1878 -2.3371 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.1018 -1.1819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5811 -4.8267 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4363 -3.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9947 -3.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0844 -1.1819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4363 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5053 -5.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1777 -5.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4051 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4051 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9915 -7.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3223 -6.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7223 -3.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7947 -1.2267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5811 -7.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6154 -2.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3197 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1301 -3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8956 -2.4621 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.1852 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6645 -4.9517 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 15.5197 -3.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0887 -3.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9990 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5197 -1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5887 -6.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2611 -5.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6783 -3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6783 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0749 -7.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7611 -6.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3611 -3.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2887 -1.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6645 -7.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4680 -2.5241 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 16 19 1 0 0 0 0 - 6 9 1 0 0 0 0 - 12 13 1 0 0 0 0 - 15 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 16 2 0 0 0 0 - 13 17 2 0 0 0 0 - 14 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 20 23 2 0 0 0 0 - 21 24 1 0 0 0 0 - 21 25 2 0 0 0 0 - 22 26 1 0 0 0 0 - 22 27 1 0 0 0 0 - 23 28 1 0 0 0 0 - 24 29 1 0 0 0 0 - 24 30 1 0 0 0 0 - 26 31 1 0 0 0 0 - 27 32 2 0 0 0 0 - 29 33 1 0 0 0 0 - 30 34 1 0 0 0 0 - 31 35 2 0 0 0 0 - 32 36 1 0 0 0 0 - 33 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 25 28 1 0 0 0 0 - 31 32 1 0 0 0 0 - 34 37 1 0 0 0 0 - 36 38 2 0 0 0 0 -M CHG 2 3 1 38 1 -M END -> -chg_O_N_02 - -$$$$ - - -ISIS- 12010510512D - -118134 0 0 0 0 0 0 0 0999 V2000 - 0.5759 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5483 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5759 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3690 0.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5138 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5483 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3690 -1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5483 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3379 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5138 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4862 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5138 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3379 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3069 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5069 -1.9893 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.4862 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3069 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2828 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2828 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2690 -1.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6551 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6275 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6551 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2898 -5.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5930 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6275 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2898 -7.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6275 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2587 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5930 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5654 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5930 -3.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2587 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2277 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5861 -7.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5654 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2277 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2036 -5.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2036 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1898 -7.4018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.9134 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8858 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9134 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9685 0.5040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8513 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8858 1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9685 -1.7167 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.8858 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9996 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8513 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8237 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8513 2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9996 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0306 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8444 -1.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8237 1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0306 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0547 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0547 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0685 -1.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7217 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6941 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7217 -6.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7768 -4.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6596 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6941 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7768 -7.0292 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.6941 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8079 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6596 -6.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6320 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6596 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8079 -6.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8389 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6527 -7.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6320 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8389 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8630 -5.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8630 -6.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8768 -7.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4884 -10.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4608 -10.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4884 -12.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4263 -10.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4608 -9.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4565 -12.6458 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1.4608 -12.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4254 -10.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4263 -12.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3987 -10.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4263 -8.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4254 -12.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3944 -10.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4194 -12.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3987 -9.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3944 -12.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3703 -10.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3703 -12.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3565 -12.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9509 -10.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9233 -10.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9509 -11.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8888 -10.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9233 -9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0060 -12.5208 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 11.9233 -12.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0371 -10.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8888 -11.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8612 -10.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8888 -8.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0371 -11.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0681 -10.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8819 -12.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8612 -9.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0681 -12.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0922 -10.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0922 -11.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1060 -12.5518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 43 48 1 0 0 0 0 - 44 49 2 0 0 0 0 - 45 50 1 0 0 0 0 - 45 51 1 0 0 0 0 - 46 52 2 0 0 0 0 - 47 53 2 0 0 0 0 - 49 54 1 0 0 0 0 - 50 55 1 0 0 0 0 - 51 56 2 0 0 0 0 - 53 57 1 0 0 0 0 - 54 58 2 0 0 0 0 - 57 59 2 0 0 0 0 - 59 60 1 0 0 0 0 - 48 50 2 0 0 0 0 - 49 53 1 0 0 0 0 - 52 56 1 0 0 0 0 - 58 59 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 7 13 1 0 0 0 0 - 9 14 2 0 0 0 0 - 10 15 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 21 24 1 0 0 0 0 - 22 25 2 0 0 0 0 - 22 26 1 0 0 0 0 - 23 27 1 0 0 0 0 - 23 28 1 0 0 0 0 - 24 29 2 0 0 0 0 - 25 30 1 0 0 0 0 - 25 31 1 0 0 0 0 - 26 32 2 0 0 0 0 - 61 62 1 0 0 0 0 - 61 63 1 0 0 0 0 - 61 64 2 0 0 0 0 - 62 65 2 0 0 0 0 - 62 66 1 0 0 0 0 - 63 67 2 0 0 0 0 - 63 68 1 0 0 0 0 - 64 69 1 0 0 0 0 - 65 70 1 0 0 0 0 - 65 71 1 0 0 0 0 - 66 72 2 0 0 0 0 - 67 73 1 0 0 0 0 - 69 74 1 0 0 0 0 - 70 75 1 0 0 0 0 - 71 76 2 0 0 0 0 - 73 77 1 0 0 0 0 - 74 78 2 0 0 0 0 - 77 79 2 0 0 0 0 - 79 80 1 0 0 0 0 - 68 70 2 0 0 0 0 - 69 73 2 0 0 0 0 - 72 76 1 0 0 0 0 - 78 79 1 0 0 0 0 - 27 33 1 0 0 0 0 - 29 34 1 0 0 0 0 - 30 35 1 0 0 0 0 - 31 36 2 0 0 0 0 - 33 37 2 0 0 0 0 - 34 38 2 0 0 0 0 - 37 39 1 0 0 0 0 - 39 40 2 0 0 0 0 - 28 30 2 0 0 0 0 - 29 33 1 0 0 0 0 - 32 36 1 0 0 0 0 - 38 39 1 0 0 0 0 - 11 16 2 0 0 0 0 - 13 17 2 0 0 0 0 - 14 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 13 1 0 0 0 0 - 81 82 1 0 0 0 0 - 81 83 2 0 0 0 0 - 82 84 2 0 0 0 0 - 82 85 1 0 0 0 0 - 83 86 1 0 0 0 0 - 83 87 1 0 0 0 0 - 84 89 1 0 0 0 0 - 84 90 1 0 0 0 0 - 85 91 2 0 0 0 0 - 86 92 2 0 0 0 0 - 88 93 1 0 0 0 0 - 89 94 1 0 0 0 0 - 90 95 2 0 0 0 0 - 92 96 1 0 0 0 0 - 93 97 2 0 0 0 0 - 96 98 2 0 0 0 0 - 98 99 1 0 0 0 0 - 87 89 2 0 0 0 0 - 88 92 1 0 0 0 0 - 91 95 1 0 0 0 0 - 97 98 1 0 0 0 0 - 12 16 1 0 0 0 0 - 18 19 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 2 0 0 0 0 - 41 44 1 0 0 0 0 - 42 45 2 0 0 0 0 - 42 46 1 0 0 0 0 - 43 47 1 0 0 0 0 -100101 1 0 0 0 0 -100102 1 0 0 0 0 -101103 2 0 0 0 0 -101104 1 0 0 0 0 -102105 2 0 0 0 0 -102106 1 0 0 0 0 -103108 1 0 0 0 0 -103109 1 0 0 0 0 -104110 2 0 0 0 0 -105111 1 0 0 0 0 -107112 1 0 0 0 0 -108113 1 0 0 0 0 -109114 2 0 0 0 0 -111115 1 0 0 0 0 -112116 2 0 0 0 0 -115117 2 0 0 0 0 -117118 1 0 0 0 0 -106108 2 0 0 0 0 -107111 2 0 0 0 0 -110114 1 0 0 0 0 -116117 1 0 0 0 0 -M CHG 6 15 1 40 1 47 1 67 1 86 1 105 1 -M END -> -chg_O_N_03 - -$$$$ - - -ISIS- 12010512342D - - 22 20 0 0 0 0 0 0 0 0999 V2000 - 2.9583 -0.7750 0.0000 Ce 0 2 0 0 0 0 0 0 0 0 0 0 - 5.1083 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9875 -0.3833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8667 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1042 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8667 -1.2667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1333 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4875 -0.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - -0.1583 1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6042 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6333 -0.7292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.3083 -4.6500 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4583 -5.1417 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3375 -4.2583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 6.2167 -3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4542 -3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2167 -5.1417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 0.4833 -5.0750 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - -0.1625 -3.9625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - -0.8083 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9542 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2833 -4.6042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1 7 1 0 0 0 0 - 3 6 1 0 0 0 0 - 12 13 2 0 0 0 0 - 2 3 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 7 8 1 0 0 0 0 - 14 16 2 0 0 0 0 - 3 4 2 0 0 0 0 - 14 17 1 0 0 0 0 - 8 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 18 19 1 0 0 0 0 - 8 10 2 0 0 0 0 - 19 20 2 0 0 0 0 - 3 5 2 0 0 0 0 - 19 21 2 0 0 0 0 - 8 11 1 0 0 0 0 - 19 22 1 0 0 0 0 - 12 18 2 0 0 0 0 -M CHG 7 1 2 6 -1 11 -1 13 1 17 -1 18 1 22 -1 -M END -> -chg_O_N_04 - -$$$$ - - -ISIS- 12010512352D - -218246 0 0 0 0 0 0 0 0999 V2000 - 7.2267 -2.5987 0.0000 Co 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8458 -2.9339 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 - 8.0612 -4.1223 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.8112 -1.1417 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 9.1962 -2.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4303 -4.3681 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6111 2.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5190 -3.9449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9961 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0460 -4.4526 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6956 -4.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1768 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8383 -0.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0495 -3.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5190 -1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7150 -4.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0460 -5.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0958 2.0128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.4462 -3.9449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9573 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1034 -2.9339 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9767 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0266 -5.5219 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0612 -5.8605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.8728 -4.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8112 0.6049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.8383 0.2857 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0612 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9227 -2.5987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.5958 -1.5876 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.1152 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0 -115125 1 0 0 0 0 -115126 2 0 0 0 0 -127116 1 6 0 0 0 -117128 1 0 0 0 0 -117129 1 0 0 0 0 -118130 1 0 0 0 0 -118131 2 0 0 0 0 -119132 1 0 0 0 0 -120133 1 0 0 0 0 -120134 1 0 0 0 0 -121135 1 0 0 0 0 -122136 1 0 0 0 0 -122137 2 0 0 0 0 -123138 1 0 0 0 0 -124139 1 0 0 0 0 -125140 2 0 0 0 0 -125141 1 0 0 0 0 -126142 1 0 0 0 0 -127143 1 0 0 0 0 -127144 1 0 0 0 0 -128145 1 0 0 0 0 -128146 1 0 0 0 0 -130147 1 0 0 0 0 -131148 1 0 0 0 0 -132149 1 0 0 0 0 -133150 1 0 0 0 0 -133151 1 0 0 0 0 -134152 1 0 0 0 0 -135153 1 0 0 0 0 -135154 1 0 0 0 0 -136155 1 0 0 0 0 -138156 1 0 0 0 0 -139157 1 0 0 0 0 -139158 1 0 0 0 0 -140159 1 0 0 0 0 -141160 2 0 0 0 0 -142161 1 0 0 0 0 -143162 1 0 0 0 0 -144163 1 0 0 0 0 -144164 1 1 0 0 0 -145165 1 0 0 0 0 -147166 1 0 0 0 0 -149167 1 0 0 0 0 -150168 1 0 0 0 0 -153169 1 0 0 0 0 -155170 1 0 0 0 0 -156171 1 0 0 0 0 -159172 2 0 0 0 0 -160173 1 0 0 0 0 -161174 1 0 0 0 0 -161175 1 0 0 0 0 -162176 1 0 0 0 0 -163177 1 1 0 0 0 -165178 1 0 0 0 0 -165179 2 0 0 0 0 -166180 1 0 0 0 0 -167181 1 0 0 0 0 -167182 2 0 0 0 0 -168183 1 0 0 0 0 -169184 1 0 0 0 0 -169185 2 0 0 0 0 -170186 1 0 0 0 0 -171187 1 0 0 0 0 -172188 1 0 0 0 0 -174189 1 0 0 0 0 -174190 1 1 0 0 0 -175191 1 0 0 0 0 -176192 1 0 0 0 0 -176193 1 0 0 0 0 -180194 1 0 0 0 0 -180195 2 0 0 0 0 -183196 1 0 0 0 0 -183197 2 0 0 0 0 -186198 1 0 0 0 0 -186199 2 0 0 0 0 -187200 1 0 0 0 0 -187201 2 0 0 0 0 -189202 1 1 0 0 0 -191203 1 6 0 0 0 -192204 2 0 0 0 0 -192205 1 0 0 0 0 -193206 2 0 0 0 0 -196207 1 0 0 0 0 -202208 1 0 0 0 0 -203209 1 0 0 0 0 -204210 1 0 0 0 0 -205211 2 0 0 0 0 -207212 1 0 0 0 0 -208213 1 0 0 0 0 -208214 2 0 0 0 0 -208215 1 0 0 0 0 -210216 2 0 0 0 0 -210217 1 0 0 0 0 -212218 1 0 0 0 0 -117119 1 0 0 0 0 -121131 1 0 0 0 0 -123134 2 0 0 0 0 -124137 1 0 0 0 0 -128130 1 0 0 0 0 -132133 1 0 0 0 0 -135136 1 0 0 0 0 -138139 1 0 0 0 0 -140142 1 0 0 0 0 -160172 1 0 0 0 0 -162163 1 0 0 0 0 -189191 1 0 0 0 0 -204206 1 0 0 0 0 -211216 1 0 0 0 0 -212213 1 0 0 0 0 -M CHG 6 1 -1 3 1 33 1 110 -1 112 1 115 1 -M END -> -chg_O_N_05 - -$$$$ - - -ISIS- 08230218512D - - 11 12 0 0 0 0 0 0 0 0999 V2000 - 3.4625 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4625 -2.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.1625 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8417 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9417 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3292 -0.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6833 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8500 -3.5833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8417 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8542 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3625 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 3 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 2 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 1 1 0 0 0 0 - 8 9 1 0 0 0 0 - 2 5 1 1 0 0 0 - 10 8 1 0 0 0 0 - 2 3 1 6 0 0 0 - 11 6 1 0 0 0 0 -M END -> -chiral.000 - -$$$$ - - - - 18 19 0 0 0 0 0 0 0 0999 V2000 - -1.7838 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4984 -3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4986 -4.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2140 -4.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2146 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4996 -5.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7827 -5.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7857 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4987 -6.7732 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2128 -7.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7838 -7.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0694 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0738 -4.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3603 -4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3553 -4.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3528 -3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3613 -3.0632 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.3653 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 9 11 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 12 1 0 0 0 0 - 1 2 2 0 0 0 0 - 12 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 13 14 2 0 0 0 0 - 3 4 2 0 0 0 0 - 14 15 1 0 0 0 0 - 7 8 2 0 0 0 0 - 15 16 2 0 0 0 0 - 8 3 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 12 2 0 0 0 0 - 17 18 1 0 0 0 0 -M CHG 1 17 1 -M END -> -cis - -$$$$ - - ACD/Labs0216061505 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 6.6613 -10.3808 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 -1 -M END -> -Cl_Minus - -$$$$ -7-Methyl-5-phenyl-5H-pyrazolo[3,4-E]-1,2,4-triazine-3-thiol - -NISTMS-12099911132D 1 1.0 0.0 - - 17 19 0 0 0 0 0 0 0 0 0 - 0.0415 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0415 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 - 2.0731 2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.4926 2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 - -0.7049 -0.9951 0.0000 N 0 0 0 0 0 0 0 0 0 - 0.8292 -0.7878 0.0000 C 0 0 0 0 0 0 0 0 0 - -0.7049 0.6219 0.0000 N 0 0 0 0 0 0 0 0 0 - 0.7878 0.4561 0.0000 N 0 0 0 0 0 0 0 0 0 - -1.4097 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 - -1.4097 -0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 - -2.1146 0.6219 0.0000 S 0 0 0 0 0 0 0 0 0 - 1.2439 -0.1244 0.0000 N 0 0 0 0 0 0 0 0 0 - 1.0780 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.0366 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.7829 1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.7463 2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.4975 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 5 10 2 0 0 0 0 - 6 12 2 0 0 0 0 - 6 13 1 0 0 0 0 - 7 9 2 0 0 0 0 - 8 14 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 14 17 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 17 2 0 0 0 0 -> -clipboard - -$$$$ - - ACD/Labs0702041004 - - 10 9 0 0 0 0 0 0 0 0 2 V2000 - 9.7947 -13.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3952 -10.9105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3257 -10.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3939 -13.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5342 -11.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8754 -15.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6049 -8.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0057 -7.9800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.2649 -5.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8654 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 -M CHG 1 8 1 -M END -> -ClO - -$$$$ - - -ISIS- 06270209042D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -0.0973 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0984 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8206 -2.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7453 -2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7425 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8188 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8153 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6603 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 5 8 1 0 0 0 0 -M END -> -cmp - -$$$$ - - -ISIS- 08260308342D - - 16 31 0 0 0 0 0 0 0 0999 V2000 - 0.8539 -5.3521 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 2.1877 -4.6610 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - -0.2128 -4.2829 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 1.9429 -3.1504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4770 -2.9442 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 3.2917 -5.3833 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3167 -4.1333 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0 - 5.6292 -6.6333 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0 - 7.5042 -4.6000 0.0000 B 0 0 0 0 0 6 0 0 0 0 0 0 - 8.1584 -8.3833 0.0000 B 0 0 0 0 0 6 0 0 0 0 0 0 - 3.9750 -8.4125 0.0000 B 0 0 0 0 0 5 0 0 0 0 0 0 - 7.5042 -6.1000 0.0000 B 0 0 0 0 0 6 0 0 0 0 0 0 - 10.5625 -3.8208 0.0000 B 0 0 0 0 0 6 0 0 0 0 0 0 - 8.6250 -2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2958 -6.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4417 -5.3833 0.0000 B 0 0 0 0 0 6 0 0 0 0 0 0 - 11 10 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 6 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 12 1 6 0 0 0 - 2 4 1 0 0 0 0 - 13 9 1 0 0 0 0 - 6 8 1 1 0 0 0 - 14 9 1 0 0 0 0 - 14 13 1 0 0 0 0 - 13 10 1 1 0 0 0 - 13 12 1 6 0 0 0 - 9 7 1 0 0 0 0 - 15 13 1 0 0 0 0 - 10 15 1 0 0 0 0 - 11 12 1 6 0 0 0 - 3 5 2 0 0 0 0 - 6 16 1 6 0 0 0 - 16 7 1 0 0 0 0 - 16 9 1 0 0 0 0 - 16 11 1 0 0 0 0 - 16 12 1 0 0 0 0 - 10 8 1 1 0 0 0 - 5 4 1 0 0 0 0 - 2 6 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 6 1 0 0 0 0 - 11 8 1 1 0 0 0 -M END -> -cobaltdithiaborane - -$$$$ - - -ISIS- 08260308502D - - 22 37 0 0 0 0 0 0 0 0999 V2000 - 0.8539 -5.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1877 -4.6610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2128 -4.2829 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9429 -3.1504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4770 -2.9442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2917 -5.3833 0.0000 Co 0 6 0 0 0 0 0 0 0 0 0 0 - 5.3167 -4.1333 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 - 5.6292 -6.6333 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 - 7.5042 -4.6000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1584 -8.3833 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9750 -8.4125 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1667 -9.6291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1875 -9.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5042 -6.1000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5625 -3.8208 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1542 -2.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6250 -2.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -6.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4417 -5.3833 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1292 -4.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7875 -4.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0875 -3.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11 10 1 0 0 0 0 - 1 3 1 0 0 0 0 - 12 11 1 0 0 0 0 - 1 2 1 0 0 0 0 - 13 10 1 0 0 0 0 - 7 6 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 14 1 6 0 0 0 - 2 4 1 0 0 0 0 - 15 9 1 0 0 0 0 - 6 8 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 9 1 0 0 0 0 - 17 15 1 0 0 0 0 - 15 10 1 1 0 0 0 - 15 14 1 6 0 0 0 - 9 7 1 0 0 0 0 - 18 15 1 0 0 0 0 - 10 18 1 0 0 0 0 - 11 14 1 6 0 0 0 - 3 5 1 0 0 0 0 - 6 19 1 6 0 0 0 - 19 7 1 0 0 0 0 - 19 9 1 0 0 0 0 - 19 11 1 0 0 0 0 - 19 14 1 0 0 0 0 - 10 8 1 1 0 0 0 - 14 20 1 6 0 0 0 - 5 4 1 0 0 0 0 - 19 21 1 6 0 0 0 - 2 6 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 6 1 0 0 0 0 - 11 8 1 1 0 0 0 - 9 22 1 6 0 0 0 -M CHG 3 6 -2 7 1 8 1 -M END -> -cobaltdithiaborane_charged - -$$$$ - - ACD/Labs0510041149 - - 2 1 0 0 0 0 0 0 0 0 1 V2000 - 15.9713 -24.4923 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1623 -22.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M END -> -coord - -$$$$ - - -ISIS- 03060315312D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 2.7990 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7995 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7922 -0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7941 -2.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0458 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0042 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2542 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2579 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7416 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7411 -2.8500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.0458 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0042 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 4 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 2 5 1 0 0 0 0 - 8 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 8 1 0 0 0 0 -M CHG 1 10 -1 -M END -> -CounterExample.000 - -$$$$ - - -ISIS- 03120312233D - - 13 14 0 0 0 0 0 0 0 0999 V2000 - 12.6357 -0.3878 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2622 0.4670 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2608 -1.2448 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2734 0.1294 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2660 -0.9208 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4167 -0.4000 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6976 -0.4113 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6962 -0.3811 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0464 0.4562 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0949 -1.2549 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0448 0.0908 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0811 -0.9587 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0750 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 4 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 12 2 0 0 0 0 - 1 6 2 0 0 0 0 - 7 13 1 0 0 0 0 - 13 6 1 0 0 0 0 -M END -> -Counterexample - -$$$$ - - ACD/Labs1019051635 - - 19 20 0 0 0 0 0 0 0 0 2 V2000 - 11.8355 -10.5671 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5417 -9.6036 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5401 -11.5330 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6814 -9.9841 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6731 -11.1678 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4616 -10.5808 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3968 -10.5936 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2681 -10.5595 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5357 -9.6158 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5904 -11.5444 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4068 -10.0276 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4477 -11.2105 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9493 -12.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -18.9018 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.1810 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -22.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 4 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 12 2 0 0 0 0 - 1 6 2 0 0 0 0 - 7 13 1 0 0 0 0 - 13 6 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 16 1 0 0 0 0 -M CHG 1 16 1 -M END -> -Counterexample2.000 - -$$$$ - - -ISIS- 10140318223D - - 13 14 0 0 0 0 0 0 0 0999 V2000 - 12.6357 -0.3878 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2622 0.4670 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2608 -1.2448 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2734 0.1294 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2660 -0.9208 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4167 -0.4000 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6976 -0.4113 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6962 -0.3811 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0464 0.4562 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0949 -1.2549 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0448 0.0908 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0811 -0.9587 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 4 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 12 2 0 0 0 0 - 1 6 2 0 0 0 0 - 7 13 1 0 0 0 0 - 13 6 1 0 0 0 0 -M END -> -Counterexample2 - -$$$$ - - -ISIS- 09160310493D - - 31 35 0 0 0 0 0 0 0 0999 V2000 - 5.3621 -6.7983 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7610 -7.5998 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7022 -7.6492 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1294 -8.5945 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4245 -8.6785 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3036 -9.2530 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9177 -5.9970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5597 -4.8166 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3060 -3.8474 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9258 -2.9877 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2980 -3.5173 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2925 -2.1300 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2959 -2.4611 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3034 -5.3014 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6446 -4.2980 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1569 -5.9314 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7105 -4.3167 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0186 -5.3207 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1443 -5.6788 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5723 -7.8529 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6289 -7.7714 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3293 -8.8855 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0316 -8.7585 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2300 -9.4370 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7689 -6.9360 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5143 -5.9280 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5129 -5.8978 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8631 -5.0605 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9116 -6.7716 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8615 -5.4259 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8978 -6.4754 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 15 17 2 0 0 0 0 - 16 18 2 0 0 0 0 - 17 18 1 0 0 0 0 - 14 19 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 13 2 0 0 0 0 - 8 7 1 0 0 0 0 - 1 7 1 0 0 0 0 - 1 2 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 22 24 2 0 0 0 0 - 23 24 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 2 0 0 0 0 - 27 29 1 0 0 0 0 - 28 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 30 31 2 0 0 0 0 - 20 25 2 0 0 0 0 - 26 7 1 0 0 0 0 - 7 25 1 0 0 0 0 - 19 7 1 0 0 0 0 -M END -> -Counterexample5 - -$$$$ - - -ISIS- 10310315182D - - 27 27 0 0 0 0 0 0 0 0999 V2000 - -3.7693 0.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3273 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2964 -1.8346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.8006 -1.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.1933 -2.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8006 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3919 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2594 -4.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3680 -0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1621 0.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1841 -5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6062 -5.0270 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 3.0663 -0.7727 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 0.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8259 0.2886 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 10.4497 -1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3527 -1.7076 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 8.9599 -2.9479 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 7.3527 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5451 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8939 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5211 -0.0784 0.0000 N -1 0 0 0 0 0 0 0 0 0 0 0 - 7.9912 0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9692 -5.0615 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 - 9.5470 -5.0835 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9009 -0.4967 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 12.1450 1.0151 0.0000 H 1 3 0 0 0 0 0 0 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 17 18 1 1 0 0 0 - 16 18 1 1 0 0 0 - 17 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 18 1 0 0 0 0 - 15 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 14 19 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 21 1 0 0 0 0 - 26 22 1 0 0 0 0 - 27 22 1 0 0 0 0 -M CHG 4 17 2 24 -2 25 -1 27 1 -M RAD 3 14 3 16 2 18 1 -M ISO 5 13 2 15 17 22 13 26 2 27 2 -M END -> -CRV-test.000 - -$$$$ - - -ISIS- 10310315472D - - 27 27 0 0 0 0 0 0 0 0999 V2000 - -3.7693 0.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3273 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2964 -1.8346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.8006 -1.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.1933 -2.8914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8006 -0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3919 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2594 -4.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3680 -0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1621 0.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1841 -5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6062 -5.0270 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 3.0663 -0.7727 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 0.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8259 0.2886 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 10.4497 -1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3527 -1.7076 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 8.9599 -2.9479 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 7.3527 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5451 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8939 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5211 -0.0784 0.0000 N -1 0 0 0 0 0 0 0 0 0 0 0 - 7.9912 0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9692 -5.0615 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 - 9.5470 -5.0835 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9009 -0.4967 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 12.1450 1.0151 0.0000 H 1 3 0 0 0 0 0 0 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 17 18 1 1 0 0 0 - 16 18 1 1 0 0 0 - 17 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 18 1 0 0 0 0 - 15 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 14 19 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 21 1 0 0 0 0 - 26 22 1 0 0 0 0 - 27 22 1 0 0 0 0 -M CHG 4 17 2 24 -2 25 -1 27 1 -M RAD 3 14 3 16 3 18 1 -M ISO 5 13 2 15 17 22 13 26 2 27 2 -M END -> -CRV-test - -$$$$ - - -ISIS- 12230314552D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -1.7318 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7102 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3339 -1.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7631 -1.7761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8442 -3.0164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7631 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4294 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7781 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4055 -0.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1246 0.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1466 -5.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4313 -5.1520 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 5.1038 -0.8977 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 -M ISO 1 13 2 -M END -> -CRV-test1 - -$$$$ - - -ISIS- 11030312142D - - 26 26 0 0 0 0 0 0 0 0999 V2000 - -3.7693 0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3273 0.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2964 -1.9263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.8006 -1.7428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.1933 -2.9831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8006 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3919 -0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2594 -4.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3680 -0.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1621 0.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1841 -5.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6062 -5.1187 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 3.0663 -0.8644 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 5.3974 0.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8394 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4631 -1.9846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.3661 -1.8011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.9734 -3.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3661 -0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5586 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9073 -4.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5347 -0.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0046 0.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9826 -5.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5605 -5.1770 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 12.2330 -0.9227 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 26 22 1 0 0 0 0 - 17 18 1 6 0 0 0 - 16 18 1 6 0 0 0 - 17 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 18 1 0 0 0 0 - 15 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 14 19 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 21 2 0 0 0 0 -M ISO 2 13 2 26 2 -M END -> -CRV-test2 - -$$$$ - - -ISIS- 11030312182D - - 39 39 0 0 0 0 0 0 0 0999 V2000 - -5.4818 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0398 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4161 -1.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.5131 -1.7761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.9058 -3.0164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.5131 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3206 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9719 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3445 -0.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8746 0.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8966 -5.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3187 -5.1520 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 1.3538 -0.8977 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 2.3390 0.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7810 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4047 -1.8929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.3077 -1.7094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9150 -2.9497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3077 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5002 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8489 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4763 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9462 0.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9242 -5.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5021 -5.0853 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 9.1746 -0.8310 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 10.3557 0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7977 0.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4214 -1.7388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.3244 -1.5553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.9317 -2.7956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.3244 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5169 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8656 -4.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4930 0.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9629 0.4115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9409 -4.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5188 -4.9312 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 17.1913 -0.6769 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 26 22 1 0 0 0 0 - 17 18 1 6 0 0 0 - 16 18 1 6 0 0 0 - 17 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 18 1 0 0 0 0 - 15 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 14 19 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 21 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 39 35 1 0 0 0 0 - 30 31 1 1 0 0 0 - 29 31 1 1 0 0 0 - 30 29 1 0 0 0 0 - 32 30 1 0 0 0 0 - 33 29 1 0 0 0 0 - 34 31 1 0 0 0 0 - 28 33 2 0 0 0 0 - 35 33 1 0 0 0 0 - 27 32 1 0 0 0 0 - 36 32 2 0 0 0 0 - 37 34 2 0 0 0 0 - 38 34 2 0 0 0 0 -M ISO 3 13 2 26 2 39 2 -M END -> -CRV-test3 - -$$$$ - - -ISIS- 11030312202D - - 52 52 0 0 0 0 0 0 0 0999 V2000 - -5.4818 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0398 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4161 -1.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.5131 -1.7761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.9058 -3.0164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.5131 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3206 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9719 -4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3445 -0.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8746 0.1907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8966 -5.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3187 -5.1520 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 1.3538 -0.8977 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 2.3390 0.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7810 0.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4047 -1.8929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.3077 -1.7094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9150 -2.9497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3077 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5002 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8489 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4763 -0.0802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9462 0.2574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9242 -5.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5021 -5.0853 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 9.1746 -0.8310 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - -5.2818 -7.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8398 -7.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2161 -9.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.3131 -9.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.7058 -11.0414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.3131 -8.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1206 -8.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7719 -12.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1445 -8.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6746 -7.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6966 -13.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1187 -13.1770 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 1.5538 -8.9227 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2724 -7.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7144 -7.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3381 -10.0138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2411 -9.8303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.8484 -11.0706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2411 -8.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4336 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7823 -12.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4097 -8.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8796 -7.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8576 -13.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4355 -13.2062 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 10.1080 -8.9519 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 14 19 2 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 2 0 0 0 0 - 25 21 2 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 2 0 0 0 0 - 13 9 1 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 39 35 1 0 0 0 0 - 30 31 1 1 0 0 0 - 29 31 1 1 0 0 0 - 30 29 1 0 0 0 0 - 32 30 1 0 0 0 0 - 33 29 1 0 0 0 0 - 34 31 1 0 0 0 0 - 28 33 2 0 0 0 0 - 35 33 1 0 0 0 0 - 27 32 1 0 0 0 0 - 36 32 2 0 0 0 0 - 37 34 2 0 0 0 0 - 38 34 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 26 22 1 0 0 0 0 - 17 18 1 6 0 0 0 - 16 18 1 6 0 0 0 - 17 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 18 1 0 0 0 0 - 15 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 52 48 1 0 0 0 0 - 43 44 1 6 0 0 0 - 42 44 1 6 0 0 0 - 43 42 1 0 0 0 0 - 45 43 1 0 0 0 0 - 46 42 1 0 0 0 0 - 47 44 1 0 0 0 0 - 41 46 2 0 0 0 0 - 48 46 1 0 0 0 0 - 40 45 1 0 0 0 0 - 49 45 2 0 0 0 0 - 50 47 2 0 0 0 0 - 51 47 2 0 0 0 0 -M ISO 4 13 2 26 2 39 2 52 2 -M END -> -CRV-test4 - -$$$$ - - -ISIS- 11100310092D - - 8 12 0 0 0 0 0 0 0 0999 V2000 - 1.1792 1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1750 0.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.2417 1.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.2083 0.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8917 1.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7583 1.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7667 0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8458 1.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 8 1 0 0 0 0 - 8 2 1 0 0 0 0 - 8 7 1 0 0 0 0 -M END -> -cubane.000 - -$$$$ - - -ISIS- 09090313342D - - 8 12 0 0 0 0 0 0 0 0999 V2000 - 2.5833 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2542 -3.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3667 -3.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9542 -4.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2167 -3.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5500 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3625 -2.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4542 -3.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 8 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 7 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 8 5 1 0 0 0 0 -M END -> -cubane - -$$$$ - - -ISIS- 01070209252D - - 33 25 0 0 0 0 0 0 0 0999 V2000 - 0.2080 -1.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5285 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7255 -1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4530 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2915 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6084 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6709 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7334 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7959 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0771 -1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3271 -1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4889 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8085 -4.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0061 -4.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2133 -3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6101 -5.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5792 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6417 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7042 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7667 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0479 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2980 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6958 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8980 2.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2271 2.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9209 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9834 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5146 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3896 2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0542 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1167 -7.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0500 -7.2167 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 13 14 2 0 0 0 0 - 12 15 1 1 0 0 0 - 14 16 1 1 0 0 0 - 12 13 2 0 0 0 0 - 1 4 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 2 0 0 0 0 - 17 21 1 1 0 0 0 - 20 22 1 6 0 0 0 - 6 7 2 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 2 0 0 0 0 - 23 24 2 0 0 0 0 - 24 25 1 6 0 0 0 - 23 26 1 6 0 0 0 - 6 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 1 0 0 0 - 27 30 1 6 0 0 0 - 3 5 1 0 0 0 0 - 1 2 2 0 0 0 0 - 31 32 1 0 0 0 0 - 2 3 2 0 0 0 0 -M CHG 2 32 1 33 -1 -M END -> -cumulenes-c - -$$$$ - - -ISIS- 01040218282D - - 30 24 0 0 0 0 0 0 0 0999 V2000 - -0.8212 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4993 -1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6963 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4822 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2623 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5792 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6417 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7042 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7667 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0479 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2979 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5403 -4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7793 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9769 -4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2425 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5809 -5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5500 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6125 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6750 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7375 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0187 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2688 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7250 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6625 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1312 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2563 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8917 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9542 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4854 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3604 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 14 2 0 0 0 0 - 3 5 1 0 0 0 0 - 12 15 1 1 0 0 0 - 14 16 1 1 0 0 0 - 6 7 2 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 2 0 0 0 0 - 7 8 2 0 0 0 0 - 19 20 2 0 0 0 0 - 1 2 2 0 0 0 0 - 17 21 1 1 0 0 0 - 8 9 2 0 0 0 0 - 20 22 1 6 0 0 0 - 6 10 1 0 0 0 0 - 23 24 2 0 0 0 0 - 2 3 2 0 0 0 0 - 24 25 1 6 0 0 0 - 9 11 1 0 0 0 0 - 23 26 1 6 0 0 0 - 1 4 1 0 0 0 0 - 27 28 2 0 0 0 0 - 12 13 2 0 0 0 0 - 28 29 1 1 0 0 0 - 27 30 1 6 0 0 0 -M END -> -cumulenes - -$$$$ - - -ISIS- 12220310152D - - 48 60 0 0 0 0 0 0 0 0999 V2000 - 6.2083 -0.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2042 -1.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3042 -0.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3000 -0.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0833 1.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9083 1.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7083 -0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7042 -1.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4917 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4958 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2708 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9167 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3958 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3625 -2.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5542 0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8833 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4917 1.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4583 1.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0167 0.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0208 -0.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.0958 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.1000 -0.7417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9417 -0.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9750 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.3167 1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2292 1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8416 0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7333 -0.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1458 0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5208 -1.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0042 -0.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9042 0.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6333 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.6291 -0.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.5416 0.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.5375 -0.1000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.7916 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7875 -0.2875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2916 1.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.1166 1.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2125 -1.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2625 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7250 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5000 -0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6667 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7375 -0.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8750 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5250 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 6 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 6 0 0 0 - 3 5 1 0 0 0 0 - 1 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 19 23 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 22 24 1 1 0 0 0 - 17 25 1 6 0 0 0 - 17 18 1 0 0 0 0 - 18 26 1 6 0 0 0 - 21 22 1 0 0 0 0 - 21 27 1 0 0 0 0 - 18 21 1 0 0 0 0 - 22 28 1 0 0 0 0 - 17 20 1 0 0 0 0 - 23 29 1 0 0 0 0 - 18 22 1 0 0 0 0 - 24 30 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 31 1 0 0 0 0 - 17 19 1 0 0 0 0 - 19 32 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 13 1 0 0 0 0 - 2 6 1 0 0 0 0 - 8 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 1 7 1 1 0 0 0 - 2 8 1 1 0 0 0 - 1 2 1 0 0 0 0 - 39 40 1 0 0 0 0 - 35 39 1 0 0 0 0 - 36 39 1 0 0 0 0 - 37 40 1 0 0 0 0 - 38 40 1 0 0 0 0 - 35 33 1 1 0 0 0 - 34 41 1 0 0 0 0 - 33 42 1 0 0 0 0 - 33 34 1 0 0 0 0 - 37 43 1 0 0 0 0 - 37 38 1 0 0 0 0 - 38 44 1 0 0 0 0 - 37 33 1 1 0 0 0 - 35 45 1 0 0 0 0 - 38 34 1 1 0 0 0 - 36 46 1 0 0 0 0 - 35 36 1 0 0 0 0 - 39 47 1 6 0 0 0 - 36 34 1 1 0 0 0 - 40 48 1 6 0 0 0 -M END -> -cuneane-all-s - -$$$$ - - -ISIS- 12220310212D - - 48 60 0 0 0 0 0 0 0 0999 V2000 - 6.2083 -0.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2042 -1.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3042 -0.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3000 -0.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0833 1.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9083 1.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7083 -0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7042 -1.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.4917 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4958 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1750 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4209 -1.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6791 0.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 -2.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0875 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4917 1.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4583 1.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0167 0.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0208 -0.6458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.0958 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.1000 -0.7417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9417 -0.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9750 -1.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3167 1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2292 1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9333 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0875 -1.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9416 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9167 -2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1917 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0625 0.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6333 0.1333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.6291 -0.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.5416 0.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.5375 -0.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7916 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7875 -0.2875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.2916 1.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.1166 1.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.6334 -1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6041 0.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0042 0.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9209 -1.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5125 0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2209 -1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8750 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5250 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 6 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 6 0 0 0 - 3 5 1 0 0 0 0 - 1 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 19 23 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 22 24 1 1 0 0 0 - 17 25 1 6 0 0 0 - 17 18 1 0 0 0 0 - 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3.3042 -0.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3000 -0.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0833 1.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.9083 1.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7083 -0.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7042 -1.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.4917 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4958 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1750 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4209 -1.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6791 0.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 -2.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0875 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4917 1.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4583 1.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0167 0.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0208 -0.6458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0500 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0459 -0.7417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9417 -0.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9750 -1.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3167 1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2292 1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9333 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0875 -1.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9416 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9167 -2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1917 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0625 0.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6333 0.1333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.6291 -0.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.5416 0.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.5375 -0.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7916 0.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7875 -0.2875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.2916 1.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.1166 1.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.6334 -1.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6041 0.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0042 0.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9209 -1.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5125 0.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2209 -1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8750 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5250 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 6 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 6 0 0 0 - 5 3 1 1 0 0 0 - 1 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 19 23 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 22 24 1 1 0 0 0 - 17 25 1 6 0 0 0 - 17 18 1 0 0 0 0 - 18 26 1 6 0 0 0 - 21 22 1 0 0 0 0 - 21 27 1 0 0 0 0 - 18 21 1 1 0 0 0 - 22 28 1 0 0 0 0 - 17 20 1 0 0 0 0 - 23 29 1 1 0 0 0 - 18 22 1 0 0 0 0 - 24 30 1 1 0 0 0 - 19 20 1 0 0 0 0 - 20 31 1 0 0 0 0 - 17 19 1 1 0 0 0 - 19 32 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 13 1 1 0 0 0 - 2 6 1 0 0 0 0 - 8 14 1 1 0 0 0 - 3 4 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 1 7 1 1 0 0 0 - 2 8 1 1 0 0 0 - 1 2 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 35 1 1 0 0 0 - 36 39 1 0 0 0 0 - 40 37 1 1 0 0 0 - 38 40 1 0 0 0 0 - 35 33 1 1 0 0 0 - 34 41 1 1 0 0 0 - 33 42 1 1 0 0 0 - 33 34 1 0 0 0 0 - 37 43 1 0 0 0 0 - 37 38 1 0 0 0 0 - 38 44 1 0 0 0 0 - 37 33 1 1 0 0 0 - 35 45 1 0 0 0 0 - 38 34 1 1 0 0 0 - 36 46 1 0 0 0 0 - 35 36 1 0 0 0 0 - 39 47 1 6 0 0 0 - 36 34 1 1 0 0 0 - 40 48 1 6 0 0 0 -M END -> -cuneane-s3 - -$$$$ - - -ISIS- 12220310462D - - 48 60 0 0 0 0 0 0 0 0999 V2000 - 5.8000 -8.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.7959 -9.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.8959 -8.4667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.8917 -9.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0541 -7.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.8791 -7.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.3000 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2959 -10.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.4625 -6.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4666 -6.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7666 -8.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9792 -10.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2708 -8.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2958 -11.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9583 -8.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6791 -10.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0334 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0000 -7.2958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8208 -8.2584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8250 -9.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4625 -8.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4666 -9.4209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6000 -8.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6333 -9.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8583 -6.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3125 -6.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5792 -8.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4250 -10.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6000 -8.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5750 -10.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9958 -10.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8667 -8.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2250 -8.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.2208 -10.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.8125 -8.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.8084 -9.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.5875 -8.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.5834 -9.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.8833 -7.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.7083 -7.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2250 -10.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1666 -8.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8000 -8.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7167 -10.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7834 -8.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4917 -10.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4667 -6.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1167 -6.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 3 1 1 0 0 0 - 1 11 1 0 0 0 0 - 5 4 1 0 0 0 0 - 2 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 19 23 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 22 24 1 1 0 0 0 - 17 25 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 26 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 27 1 0 0 0 0 - 18 21 1 1 0 0 0 - 22 28 1 0 0 0 0 - 17 20 1 0 0 0 0 - 23 29 1 1 0 0 0 - 18 22 1 0 0 0 0 - 24 30 1 1 0 0 0 - 19 20 1 0 0 0 0 - 20 31 1 0 0 0 0 - 17 19 1 1 0 0 0 - 19 32 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 13 1 1 0 0 0 - 6 2 1 0 0 0 0 - 8 14 1 1 0 0 0 - 3 4 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 1 7 1 1 0 0 0 - 2 8 1 1 0 0 0 - 1 2 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 35 1 1 0 0 0 - 39 36 1 0 0 0 0 - 40 37 1 1 0 0 0 - 40 38 1 0 0 0 0 - 35 33 1 1 0 0 0 - 34 41 1 1 0 0 0 - 33 42 1 1 0 0 0 - 33 34 1 0 0 0 0 - 37 43 1 0 0 0 0 - 37 38 1 0 0 0 0 - 38 44 1 0 0 0 0 - 37 33 1 1 0 0 0 - 35 45 1 0 0 0 0 - 38 34 1 1 0 0 0 - 36 46 1 0 0 0 0 - 35 36 1 0 0 0 0 - 39 47 1 0 0 0 0 - 36 34 1 1 0 0 0 - 40 48 1 0 0 0 0 -M END -> -cuneane-s4 - -$$$$ -CUNEANE-01 - -ISIS- 12220309382D - - 16 20 0 0 0 0 0 0 0 0999 V2000 - 2.3750 -2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1000 -2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0167 -2.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0125 -3.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3625 -2.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3584 -3.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6792 -3.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6750 -3.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8542 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6125 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9916 -2.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 -3.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6750 -2.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0417 -4.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3833 -3.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3166 -2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 0 0 0 0 - 7 5 1 0 0 0 0 - 4 8 1 0 0 0 0 - 8 6 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 10 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 11 1 0 0 0 0 - 2 5 1 0 0 0 0 - 6 12 1 0 0 0 0 - 1 4 1 0 0 0 0 - 7 13 1 0 0 0 0 - 2 6 1 0 0 0 0 - 8 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 15 1 0 0 0 0 - 1 3 1 0 0 0 0 - 3 16 1 0 0 0 0 -M END -> -cuneane - -$$$$ - - -ISIS- 12220313462D - - 8 12 0 0 0 0 0 0 0 0999 V2000 - 5.6500 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3750 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3209 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3167 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8542 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8501 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9542 -6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9500 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 2 0 0 0 0 - 3 7 1 0 0 0 0 - 7 5 1 0 0 0 0 - 4 8 1 0 0 0 0 - 8 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 5 6 2 0 0 0 0 - 2 5 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 3 1 0 0 0 0 -M END -> -cuneane01-DB - -$$$$ - - -ISIS- 12220310252D - - 16 20 0 0 0 0 0 0 0 0999 V2000 - -1.4917 1.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4583 1.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0167 0.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.0208 -0.6458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0500 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0459 -0.7417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9417 -0.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9750 -1.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3167 1.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2292 1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9333 0.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0875 -1.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9416 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9167 -2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1917 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0625 0.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 1 0 0 0 - 5 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 6 8 1 1 0 0 0 - 1 9 1 6 0 0 0 - 1 2 1 0 0 0 0 - 2 10 1 6 0 0 0 - 5 6 1 0 0 0 0 - 5 11 1 0 0 0 0 - 2 5 1 1 0 0 0 - 6 12 1 0 0 0 0 - 1 4 1 0 0 0 0 - 7 13 1 1 0 0 0 - 2 6 1 0 0 0 0 - 8 14 1 1 0 0 0 - 3 4 1 0 0 0 0 - 4 15 1 0 0 0 0 - 1 3 1 1 0 0 0 - 3 16 1 0 0 0 0 -M END -> -cuneane01s - -$$$$ - - -ISIS- 12220310472D - - 16 20 0 0 0 0 0 0 0 0999 V2000 - -3.0334 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0000 -7.2958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8208 -8.2584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8250 -9.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4625 -8.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4666 -9.4209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6000 -8.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6333 -9.8291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.8583 -6.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3125 -6.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5792 -8.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4250 -10.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6000 -8.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5750 -10.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9958 -10.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8667 -8.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 1 0 0 0 0 - 3 7 1 1 0 0 0 - 5 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 6 8 1 1 0 0 0 - 1 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 10 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 11 1 0 0 0 0 - 2 5 1 1 0 0 0 - 6 12 1 0 0 0 0 - 1 4 1 0 0 0 0 - 7 13 1 1 0 0 0 - 2 6 1 0 0 0 0 - 8 14 1 1 0 0 0 - 3 4 1 0 0 0 0 - 4 15 1 0 0 0 0 - 1 3 1 1 0 0 0 - 3 16 1 0 0 0 0 -M END -> -cuneane01s2 - -$$$$ - - -ISIS- 09090313262D - - 3 3 0 0 0 0 0 0 0 0999 V2000 - -0.1000 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7250 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7208 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 3 1 0 0 0 0 -M END -> -cyclopropane - -$$$$ - - -ISIS- 09180217322D - - 64 66 0 0 0 0 0 0 0 0999 V2000 - 13.0510 -6.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1734 -5.2227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.7395 -3.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6927 -7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7814 -5.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7587 -5.2227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1968 -3.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3433 -7.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9747 2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8523 1.5523 0.0000 C 0 5 0 0 0 4 0 0 0 0 0 0 - 5.8523 -0.5330 0.0000 B 0 1 0 0 0 0 0 0 0 0 0 0 - 2.7161 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7587 -0.5330 0.0000 C 0 5 0 0 0 4 0 0 0 0 0 0 - 12.6356 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2773 -1.1644 0.0000 C 0 5 0 0 0 4 0 0 0 0 0 0 - 9.1837 -0.5330 0.0000 B 0 1 0 0 0 0 0 0 0 0 0 0 - 10.3343 2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7539 0.9209 0.0000 C 0 5 0 0 0 4 0 0 0 0 0 0 - 5.8523 -4.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1837 -4.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5180 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4712 -2.6224 0.0000 N 0 5 0 0 0 3 0 0 0 0 0 0 - 8.5648 -2.6224 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 7.5180 0.6052 0.0000 H 0 5 0 0 0 0 0 0 0 0 0 0 - 6.4712 3.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8295 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6776 -0.8445 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7587 -2.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3584 -1.7833 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6542 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5234 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4850 2.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3926 -19.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5150 -18.3102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.0811 -16.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0343 -20.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1230 -18.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1003 -18.3102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5384 -16.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6849 -20.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3163 -10.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1939 -11.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1939 -13.6205 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0577 -11.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1003 -13.6205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.9772 -12.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6189 -14.2519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5253 -13.6205 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 8.6759 -10.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0955 -12.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1939 -17.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5253 -17.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8596 -18.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8128 -15.7099 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9064 -15.7099 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.8596 -12.4823 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8128 -9.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1711 -10.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0192 -13.9320 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1003 -15.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7000 -14.8708 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9958 -16.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 -11.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8266 -10.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20 21 1 0 0 0 0 - 20 23 2 0 0 0 0 - 22 23 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 20 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 19 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 25 1 0 0 0 0 - 10 26 1 0 0 0 0 - 11 13 1 1 0 0 0 - 11 24 1 0 0 0 0 - 11 22 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 27 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 15 1 1 0 0 0 - 15 29 1 0 0 0 0 - 15 30 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 24 1 0 0 0 0 - 16 23 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 - 19 21 2 0 0 0 0 - 19 22 1 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 1 0 0 0 0 - 34 52 1 0 0 0 0 - 37 38 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 38 51 1 0 0 0 0 - 41 42 1 0 0 0 0 - 42 43 1 0 0 0 0 - 42 57 1 0 0 0 0 - 42 58 1 0 0 0 0 - 43 45 1 1 0 0 0 - 43 56 1 0 0 0 0 - 43 54 1 0 0 0 0 - 44 45 1 0 0 0 0 - 45 59 1 0 0 0 0 - 45 60 1 0 0 0 0 - 46 47 1 0 0 0 0 - 48 47 1 1 0 0 0 - 47 61 1 0 0 0 0 - 47 62 1 0 0 0 0 - 48 50 1 0 0 0 0 - 48 56 1 0 0 0 0 - 48 55 1 0 0 0 0 - 49 50 1 0 0 0 0 - 50 63 1 0 0 0 0 - 50 64 1 0 0 0 0 - 51 53 2 0 0 0 0 - 51 54 1 0 0 0 0 - 52 53 1 0 0 0 0 - 52 55 2 0 0 0 0 - 54 55 1 0 0 0 0 -M CHG 8 10 -1 11 3 13 -1 15 -1 16 3 18 -1 22 -1 24 -1 -M CHG 4 43 -1 48 -1 55 1 56 1 -M END -> -D-133778800 - -$$$$ - - -ISIS- 11010214392D - - 12 11 0 0 0 0 0 0 0 0999 V2000 - 4.2208 -1.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.5458 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5708 -1.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2458 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2458 -2.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.5458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1917 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5958 -2.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.5667 -3.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2667 -3.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2667 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6208 -1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 6 7 1 0 0 0 0 - 3 4 1 1 0 0 0 - 5 8 1 0 0 0 0 - 5 9 1 1 0 0 0 - 3 5 1 0 0 0 0 - 8 10 1 6 0 0 0 - 1 3 1 0 0 0 0 - 8 11 1 0 0 0 0 - 1 6 1 0 0 0 0 - 11 12 2 0 0 0 0 -M END -> -D-Glucose - -$$$$ - - ACD/Labs0407041845 - - 4 2 0 0 0 0 0 0 0 0 3 V2000 - 13.0408 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0408 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M CHG 1 1 1 -M ISO 1 1 2 -M END -> -D2.000 - -$$$$ - - -ISIS- 07200418522D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - -0.2250 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -A 1 -D2 -M END -> -d2a - -$$$$ - - ACD/Labs0720041820 - - 1 0 0 0 0 0 0 0 0 0 3 V2000 - 7.4503 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -A 1 -D4 -M END -> -D4 - -$$$$ - - ACD/Labs0820041019 - - 27 34 0 0 0 0 0 0 0 0 1 V2000 - 19.7020 -13.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3122 -9.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2122 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1062 -8.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7308 -15.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9625 -13.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0383 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0928 -14.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6163 -15.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3589 -13.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9181 -8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4798 -6.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3243 -7.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -10.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8648 -13.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2616 -6.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2042 -7.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0946 -6.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5631 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5631 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6225 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.6225 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4315 -9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4315 -11.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3122 -10.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3122 -12.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 27 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 6 1 0 0 0 0 - 1 10 1 1 0 0 0 - 11 1 1 0 0 0 0 - 27 5 1 1 0 0 0 - 12 4 1 0 0 0 0 - 13 3 1 0 0 0 0 - 14 13 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 5 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 4 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 1 0 0 0 - 20 4 1 0 0 0 0 - 21 20 1 0 0 0 0 - 9 21 1 1 0 0 0 - 22 19 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 6 1 0 0 0 0 - 24 3 1 0 0 0 0 - 25 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 14 12 1 0 0 0 0 - 26 2 2 0 0 0 0 - 27 26 2 0 0 0 0 -M END -> -D4h-allene - -$$$$ - - ACD/Labs0820041041 - - 17 20 0 0 0 0 0 0 0 0 1 V2000 - 13.8954 -8.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8954 -10.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8954 -11.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4732 -10.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3176 -10.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6518 -7.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5300 -9.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7086 -11.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6518 -12.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3101 -12.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4319 -11.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0821 -8.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4887 -7.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7817 -5.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0253 -12.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1802 -13.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1152 -8.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 6 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 5 1 1 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 3 9 1 1 0 0 0 - 3 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 13 1 1 0 0 0 - 13 14 1 6 0 0 0 - 11 15 1 1 0 0 0 - 9 16 1 6 0 0 0 - 7 17 1 1 0 0 0 -M END -> -D4h-sp3-parity_known - -$$$$ - - ACD/Labs1219031139 - - 80 88 0 0 0 0 0 0 0 0 1 V2000 - 15.4058 -3.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4467 -6.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0419 -5.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5482 -7.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2834 -7.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3720 -5.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4603 -8.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6346 -8.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4593 -9.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5879 -8.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5707 -9.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5707 -12.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5241 -9.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5241 -11.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8043 -12.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3552 -12.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3666 -14.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7246 -15.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9556 -15.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1732 -16.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5348 -14.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5069 -17.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8477 -12.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5323 -13.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9410 -6.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7933 -6.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7188 -18.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8611 -18.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4695 -15.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2384 -15.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4450 -6.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9598 -3.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3913 -3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7154 -17.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1703 -17.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4158 -14.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9548 -13.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1803 -8.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3591 -8.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3036 -4.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3079 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3488 -6.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9440 -5.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4503 -8.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1855 -7.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2741 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3624 -8.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5366 -9.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3614 -9.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4900 -9.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4728 -10.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4728 -12.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4262 -9.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4262 -12.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7064 -13.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2573 -13.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2686 -14.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6267 -16.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8576 -16.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0753 -16.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4369 -15.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4090 -17.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7498 -13.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4344 -13.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8430 -7.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6954 -7.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6209 -18.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.7632 -18.7989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3715 -15.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1405 -16.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3471 -6.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8619 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.2933 -4.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6175 -18.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0724 -17.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3179 -14.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8569 -14.0343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0824 -8.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2611 -8.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2057 -4.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 2 0 0 0 0 - 14 13 2 0 0 0 0 - 19 18 2 0 0 0 0 - 18 20 1 1 0 0 0 - 18 17 1 6 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 1 0 0 0 - 16 20 1 0 0 0 0 - 15 17 1 0 0 0 0 - 23 21 1 0 0 0 0 - 24 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 10 13 1 0 0 0 0 - 9 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 10 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 8 1 0 0 0 0 - 26 25 2 0 0 0 0 - 25 6 1 6 0 0 0 - 25 5 1 1 0 0 0 - 26 3 1 6 0 0 0 - 26 4 1 1 0 0 0 - 20 27 1 1 0 0 0 - 22 28 1 1 0 0 0 - 17 29 1 0 0 0 0 - 21 30 1 0 0 0 0 - 5 31 1 0 0 0 0 - 6 32 1 0 0 0 0 - 3 33 1 6 0 0 0 - 4 2 1 0 0 0 0 - 20 34 1 0 0 0 0 - 22 35 1 0 0 0 0 - 21 36 1 6 0 0 0 - 17 37 1 6 0 0 0 - 4 38 1 0 0 0 0 - 5 39 1 0 0 0 0 - 6 40 1 6 0 0 0 - 3 1 1 0 0 0 0 - 52 51 2 0 0 0 0 - 54 53 2 0 0 0 0 - 59 58 2 0 0 0 0 - 58 60 1 1 0 0 0 - 58 57 1 6 0 0 0 - 59 61 1 6 0 0 0 - 59 62 1 1 0 0 0 - 56 60 1 0 0 0 0 - 55 57 1 0 0 0 0 - 63 61 1 0 0 0 0 - 64 62 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 52 63 1 0 0 0 0 - 52 64 1 0 0 0 0 - 50 53 1 0 0 0 0 - 49 51 1 0 0 0 0 - 48 51 1 0 0 0 0 - 47 53 1 0 0 0 0 - 46 47 1 0 0 0 0 - 45 50 1 0 0 0 0 - 44 49 1 0 0 0 0 - 43 48 1 0 0 0 0 - 66 65 2 0 0 0 0 - 65 46 1 6 0 0 0 - 65 45 1 1 0 0 0 - 66 43 1 6 0 0 0 - 66 44 1 1 0 0 0 - 60 67 1 1 0 0 0 - 62 68 1 1 0 0 0 - 57 69 1 0 0 0 0 - 61 70 1 0 0 0 0 - 45 71 1 0 0 0 0 - 46 72 1 0 0 0 0 - 43 73 1 6 0 0 0 - 44 42 1 0 0 0 0 - 60 74 1 0 0 0 0 - 62 75 1 0 0 0 0 - 61 76 1 6 0 0 0 - 57 77 1 6 0 0 0 - 44 78 1 0 0 0 0 - 45 79 1 0 0 0 0 - 46 80 1 6 0 0 0 - 43 41 1 0 0 0 0 -M END -> -DB-stereo3 - -$$$$ - - ACD/Labs1219030846 - - 28 32 0 0 0 0 0 0 0 0 1 V2000 - 24.5357 -6.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2196 -9.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1274 -8.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4926 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8742 -10.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4728 -10.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8707 -11.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1438 -11.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8380 -12.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8380 -16.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5090 -12.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5090 -14.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4762 -16.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2230 -16.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1274 -19.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4272 -21.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2825 -21.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5065 -22.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9009 -20.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2032 -23.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5521 -17.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8053 -18.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7597 -7.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6477 -7.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8578 -24.8682 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1869 -25.5332 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1740 -20.2964 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5357 -20.9475 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10 9 2 0 0 0 0 - 12 11 2 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 - 15 16 1 0 0 0 0 - 19 17 1 0 0 0 0 - 20 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 13 15 1 0 0 0 0 - 21 19 1 0 0 0 0 - 22 20 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 10 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 9 1 0 0 0 0 - 6 9 1 0 0 0 0 - 5 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 8 1 0 0 0 0 - 2 7 1 0 0 0 0 - 1 6 1 0 0 0 0 - 24 23 2 0 0 0 0 - 4 23 1 0 0 0 0 - 23 3 1 0 0 0 0 - 1 24 1 0 0 0 0 - 24 2 1 0 0 0 0 - 18 25 1 1 0 0 0 - 20 26 1 1 0 0 0 - 15 27 1 6 0 0 0 - 19 28 1 6 0 0 0 -M END -> -DB-test - -$$$$ - - ACD/Labs0214061047 - - 24 21 0 0 0 0 0 0 0 0 2 V2000 - 3.4603 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5892 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5892 -8.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -5.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -3.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5136 -3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5136 -5.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -6.8191 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 18.6425 -8.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3733 -6.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5036 -5.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5036 -3.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3733 -8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6206 -3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6206 -5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7496 -7.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7496 -8.8817 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 - 13.4803 -7.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6106 -5.9512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6106 -3.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4803 -8.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 2 0 0 0 0 - 13 10 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 13 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 1 0 0 0 0 - 21 18 1 0 0 0 0 - 22 21 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 21 1 0 0 0 0 -M RAD 1 4 2 -M END -> -DB_N_O_rad - -$$$$ - - ACD/Labs1219030912 - - 64 72 0 0 0 0 0 0 0 0 1 V2000 - 15.4555 -6.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6629 -5.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8064 -7.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4145 -7.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3507 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6467 -8.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5741 -8.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2301 -9.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7744 -8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5103 -9.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5103 -12.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7106 -9.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7106 -11.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9908 -12.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2230 -13.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4145 -14.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9110 -15.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8951 -15.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3597 -16.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5991 -14.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4465 -16.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0228 -12.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7905 -13.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1274 -6.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7329 -6.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2868 -17.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0866 -18.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1433 -14.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6629 -15.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5760 -6.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9360 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3120 -4.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5704 -6.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7778 -6.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9213 -7.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5294 -7.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4656 -5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7616 -8.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6890 -8.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3450 -9.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8893 -9.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6252 -10.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6252 -12.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8255 -10.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8255 -12.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1056 -13.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3379 -13.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5294 -14.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0259 -16.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0100 -16.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4746 -16.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7140 -15.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5614 -17.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1377 -13.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9054 -13.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2423 -7.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8478 -7.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4017 -18.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2015 -18.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2582 -15.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7778 -15.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6909 -7.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0508 -4.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.4269 -4.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11 10 2 0 0 0 0 - 13 12 2 0 0 0 0 - 18 17 2 0 0 0 0 - 17 19 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 15 19 1 0 0 0 0 - 14 16 1 0 0 0 0 - 22 20 1 0 0 0 0 - 23 21 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 11 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 10 1 0 0 0 0 - 6 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 8 1 0 0 0 0 - 2 7 1 0 0 0 0 - 25 24 2 0 0 0 0 - 24 5 1 0 0 0 0 - 24 4 1 0 0 0 0 - 25 2 1 0 0 0 0 - 25 3 1 0 0 0 0 - 19 26 1 1 0 0 0 - 21 27 1 1 0 0 0 - 16 28 1 6 0 0 0 - 20 29 1 6 0 0 0 - 4 30 1 1 0 0 0 - 5 31 1 6 0 0 0 - 2 32 1 6 0 0 0 - 3 1 1 1 0 0 0 - 43 42 2 0 0 0 0 - 45 44 2 0 0 0 0 - 50 49 2 0 0 0 0 - 49 51 1 1 0 0 0 - 49 48 1 6 0 0 0 - 50 52 1 6 0 0 0 - 50 53 1 1 0 0 0 - 47 51 1 0 0 0 0 - 46 48 1 0 0 0 0 - 54 52 1 0 0 0 0 - 55 53 1 0 0 0 0 - 45 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 43 54 1 0 0 0 0 - 43 55 1 0 0 0 0 - 41 44 1 0 0 0 0 - 40 42 1 0 0 0 0 - 39 42 1 0 0 0 0 - 38 44 1 0 0 0 0 - 37 38 1 0 0 0 0 - 36 41 1 0 0 0 0 - 35 40 1 0 0 0 0 - 34 39 1 0 0 0 0 - 57 56 2 0 0 0 0 - 56 37 1 6 0 0 0 - 56 36 1 1 0 0 0 - 57 34 1 6 0 0 0 - 57 35 1 1 0 0 0 - 51 58 1 6 0 0 0 - 53 59 1 6 0 0 0 - 48 60 1 1 0 0 0 - 52 61 1 1 0 0 0 - 36 62 1 6 0 0 0 - 37 63 1 1 0 0 0 - 34 64 1 1 0 0 0 - 35 33 1 6 0 0 0 -M END -> -DB2-test - -$$$$ - - ACD/Labs1219031137 - - 84 92 0 0 0 0 0 0 0 0 1 V2000 - 15.8907 -7.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9316 -10.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5268 -9.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0331 -12.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7683 -11.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8569 -9.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9452 -12.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1195 -12.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9442 -13.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0728 -13.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0556 -14.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0556 -16.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0090 -13.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0090 -16.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2892 -17.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8401 -17.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8515 -18.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2095 -20.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4405 -20.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6581 -20.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0197 -19.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9918 -21.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3326 -17.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0172 -17.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4258 -10.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2782 -10.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2037 -22.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3460 -22.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9544 -19.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7233 -20.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9299 -10.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4447 -7.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8762 -8.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2003 -22.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6552 -21.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9007 -18.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4397 -17.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6652 -12.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8440 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7885 -8.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3843 -9.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2634 -9.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9175 -7.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9583 -10.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5536 -9.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0598 -12.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7951 -11.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8837 -9.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9720 -12.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1462 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9710 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0996 -13.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0824 -14.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0824 -16.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0358 -13.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0358 -15.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3160 -16.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8669 -16.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8782 -18.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2363 -19.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4672 -19.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6849 -20.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0465 -18.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0186 -21.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3593 -17.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0440 -17.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4526 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3050 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2305 -22.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3727 -22.6227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9811 -19.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7501 -20.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9567 -10.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4715 -7.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9029 -8.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2271 -22.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6820 -21.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9275 -18.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4665 -17.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6920 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8707 -12.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8153 -8.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4249 -9.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3179 -9.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 2 0 0 0 0 - 14 13 2 0 0 0 0 - 19 18 2 0 0 0 0 - 18 20 1 1 0 0 0 - 18 17 1 6 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 1 0 0 0 - 16 20 1 0 0 0 0 - 15 17 1 0 0 0 0 - 23 21 1 0 0 0 0 - 24 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 10 13 1 0 0 0 0 - 9 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 10 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 8 1 0 0 0 0 - 25 6 1 6 0 0 0 - 25 5 1 1 0 0 0 - 26 3 1 6 0 0 0 - 26 4 1 1 0 0 0 - 20 27 1 1 0 0 0 - 22 28 1 1 0 0 0 - 17 29 1 0 0 0 0 - 21 30 1 0 0 0 0 - 5 31 1 0 0 0 0 - 6 32 1 0 0 0 0 - 3 33 1 6 0 0 0 - 4 2 1 0 0 0 0 - 20 34 1 0 0 0 0 - 22 35 1 0 0 0 0 - 21 36 1 6 0 0 0 - 17 37 1 6 0 0 0 - 4 38 1 0 0 0 0 - 5 39 1 0 0 0 0 - 6 40 1 6 0 0 0 - 3 1 1 0 0 0 0 - 25 26 1 0 0 0 0 - 41 25 1 0 0 0 0 - 42 26 1 0 0 0 0 - 54 53 2 0 0 0 0 - 56 55 2 0 0 0 0 - 61 60 2 0 0 0 0 - 60 62 1 1 0 0 0 - 60 59 1 6 0 0 0 - 61 63 1 6 0 0 0 - 61 64 1 1 0 0 0 - 58 62 1 0 0 0 0 - 57 59 1 0 0 0 0 - 65 63 1 0 0 0 0 - 66 64 1 0 0 0 0 - 56 57 1 0 0 0 0 - 56 58 1 0 0 0 0 - 54 65 1 0 0 0 0 - 54 66 1 0 0 0 0 - 52 55 1 0 0 0 0 - 51 53 1 0 0 0 0 - 50 53 1 0 0 0 0 - 49 55 1 0 0 0 0 - 48 49 1 0 0 0 0 - 47 52 1 0 0 0 0 - 46 51 1 0 0 0 0 - 45 50 1 0 0 0 0 - 67 48 1 6 0 0 0 - 67 47 1 1 0 0 0 - 68 45 1 6 0 0 0 - 68 46 1 1 0 0 0 - 62 69 1 1 0 0 0 - 64 70 1 1 0 0 0 - 59 71 1 0 0 0 0 - 63 72 1 0 0 0 0 - 47 73 1 0 0 0 0 - 48 74 1 0 0 0 0 - 45 75 1 6 0 0 0 - 46 44 1 0 0 0 0 - 62 76 1 0 0 0 0 - 64 77 1 0 0 0 0 - 63 78 1 6 0 0 0 - 59 79 1 6 0 0 0 - 46 80 1 0 0 0 0 - 47 81 1 0 0 0 0 - 48 82 1 6 0 0 0 - 45 43 1 0 0 0 0 - 67 68 1 0 0 0 0 - 83 67 1 0 0 0 0 - 84 68 1 0 0 0 0 -M END -> -DB2-test2 - -$$$$ - - ACD/Labs1219031135 - - 88 94 0 0 0 0 0 0 0 0 1 V2000 - 15.8076 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8484 -10.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4437 -9.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9500 -11.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6852 -11.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7738 -8.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8621 -12.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0363 -12.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8611 -13.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9897 -12.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9725 -13.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9725 -15.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9259 -13.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9259 -15.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2061 -16.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7570 -16.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7683 -18.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1264 -19.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3573 -19.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5750 -20.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9366 -18.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9087 -20.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2495 -16.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9341 -17.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3427 -9.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1951 -10.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1206 -21.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2629 -22.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8712 -19.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6402 -19.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8468 -10.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3616 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7930 -7.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1172 -21.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5721 -21.5294 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8176 -18.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3566 -17.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5821 -12.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0933 -12.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7054 -8.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7583 -8.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0418 -8.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9939 -10.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6816 -11.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0560 -7.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0969 -10.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6921 -9.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1984 -12.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9336 -11.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0222 -9.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1105 -12.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2848 -13.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1095 -13.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2381 -13.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2210 -14.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2210 -16.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1743 -14.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1743 -16.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4545 -17.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0054 -17.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0168 -18.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3748 -20.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6058 -20.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8234 -20.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1850 -19.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1571 -21.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4979 -17.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1825 -17.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5912 -10.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.4435 -10.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3690 -22.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 29.5113 -22.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1197 -19.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.8886 -20.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0952 -10.7865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6100 -7.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0415 -8.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3656 -22.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8205 -21.9589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0660 -18.7170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6050 -18.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8305 -12.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0093 -12.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9539 -8.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0068 -8.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 27.9577 -8.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3254 -11.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0270 -12.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 2 0 0 0 0 - 14 13 2 0 0 0 0 - 19 18 2 0 0 0 0 - 18 20 1 1 0 0 0 - 18 17 1 6 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 1 0 0 0 - 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- 52 55 1 0 0 0 0 - 51 57 1 0 0 0 0 - 50 51 1 0 0 0 0 - 49 54 1 0 0 0 0 - 48 53 1 0 0 0 0 - 47 52 1 0 0 0 0 - 69 50 1 6 0 0 0 - 69 49 1 1 0 0 0 - 70 47 1 6 0 0 0 - 70 48 1 1 0 0 0 - 64 71 1 1 0 0 0 - 66 72 1 1 0 0 0 - 61 73 1 0 0 0 0 - 65 74 1 0 0 0 0 - 49 75 1 0 0 0 0 - 50 76 1 0 0 0 0 - 47 77 1 6 0 0 0 - 48 46 1 0 0 0 0 - 64 78 1 0 0 0 0 - 66 79 1 0 0 0 0 - 65 80 1 6 0 0 0 - 61 81 1 6 0 0 0 - 48 82 1 0 0 0 0 - 49 83 1 0 0 0 0 - 50 84 1 6 0 0 0 - 47 45 1 0 0 0 0 - 85 69 1 0 0 0 0 - 86 70 1 0 0 0 0 - 87 69 1 0 0 0 0 - 88 70 1 0 0 0 0 -M END -> -DB2-test3ClBr - -$$$$ - - ACD/Labs1219031138 - - 80 88 0 0 0 0 0 0 0 0 1 V2000 - 16.7635 -3.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8044 -6.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3996 -5.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9059 -7.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6411 -7.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7297 -4.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8180 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9923 -8.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8170 -9.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9456 -8.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9284 -9.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9284 -11.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8818 -9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8818 -11.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1620 -12.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7129 -12.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7243 -14.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0823 -15.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3133 -15.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5309 -16.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8925 -14.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8646 -16.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2054 -12.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8900 -12.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2987 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1510 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0765 -17.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2188 -18.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8272 -15.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5961 -15.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8027 -6.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3175 -2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7490 -3.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0731 -17.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5280 -17.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7735 -14.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3125 -13.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5380 -8.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7168 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6614 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7903 -3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8312 -6.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4264 -5.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9327 -7.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6679 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7565 -4.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8448 -7.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0190 -8.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.8438 -9.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9724 -8.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9552 -9.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9552 -11.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9086 -9.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9086 -11.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1888 -12.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7397 -12.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7510 -13.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1091 -15.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3400 -15.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5577 -16.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9193 -14.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8914 -16.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2322 -12.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9168 -12.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3254 -6.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.1778 -6.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1033 -17.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2456 -18.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8539 -15.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6229 -15.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8295 -5.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3443 -2.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7757 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0999 -17.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5548 -17.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8003 -13.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3393 -13.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.5648 -8.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7435 -7.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6881 -3.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 2 0 0 0 0 - 14 13 2 0 0 0 0 - 19 18 2 0 0 0 0 - 18 20 1 1 0 0 0 - 18 17 1 6 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 1 0 0 0 - 16 20 1 0 0 0 0 - 15 17 1 0 0 0 0 - 23 21 1 0 0 0 0 - 24 22 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 10 13 1 0 0 0 0 - 9 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 10 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 8 1 0 0 0 0 - 26 25 2 0 0 0 0 - 25 6 1 6 0 0 0 - 25 5 1 1 0 0 0 - 26 3 1 6 0 0 0 - 26 4 1 1 0 0 0 - 20 27 1 1 0 0 0 - 22 28 1 1 0 0 0 - 17 29 1 0 0 0 0 - 21 30 1 0 0 0 0 - 5 31 1 0 0 0 0 - 6 32 1 0 0 0 0 - 3 33 1 6 0 0 0 - 4 2 1 0 0 0 0 - 20 34 1 0 0 0 0 - 22 35 1 0 0 0 0 - 21 36 1 6 0 0 0 - 17 37 1 6 0 0 0 - 4 38 1 0 0 0 0 - 5 39 1 0 0 0 0 - 6 40 1 6 0 0 0 - 3 1 1 0 0 0 0 - 52 51 2 0 0 0 0 - 54 53 2 0 0 0 0 - 59 58 2 0 0 0 0 - 58 60 1 1 0 0 0 - 58 57 1 6 0 0 0 - 59 61 1 6 0 0 0 - 59 62 1 1 0 0 0 - 56 60 1 0 0 0 0 - 55 57 1 0 0 0 0 - 63 61 1 0 0 0 0 - 64 62 1 0 0 0 0 - 54 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 52 63 1 0 0 0 0 - 52 64 1 0 0 0 0 - 50 53 1 0 0 0 0 - 49 51 1 0 0 0 0 - 48 51 1 0 0 0 0 - 47 53 1 0 0 0 0 - 46 47 1 0 0 0 0 - 45 50 1 0 0 0 0 - 44 49 1 0 0 0 0 - 43 48 1 0 0 0 0 - 66 65 2 0 0 0 0 - 65 46 1 6 0 0 0 - 65 45 1 1 0 0 0 - 66 43 1 6 0 0 0 - 66 44 1 1 0 0 0 - 60 67 1 1 0 0 0 - 62 68 1 1 0 0 0 - 57 69 1 0 0 0 0 - 61 70 1 0 0 0 0 - 45 71 1 0 0 0 0 - 46 72 1 0 0 0 0 - 43 73 1 6 0 0 0 - 44 42 1 0 0 0 0 - 60 74 1 0 0 0 0 - 62 75 1 0 0 0 0 - 61 76 1 6 0 0 0 - 57 77 1 6 0 0 0 - 44 78 1 0 0 0 0 - 45 79 1 0 0 0 0 - 46 80 1 6 0 0 0 - 43 41 1 0 0 0 0 -M END -> -DB2-test4DB - -$$$$ - - ACD/Labs1219031202 - - 64 72 0 0 0 0 0 0 0 0 1 V2000 - 16.4864 -7.7029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6268 -10.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1225 -9.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7283 -12.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4635 -11.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3745 -9.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7508 -14.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7508 -16.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7042 -13.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7042 -15.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5467 -18.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9047 -19.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1357 -19.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6215 -20.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7149 -18.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3495 -21.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1211 -10.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9734 -10.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1671 -22.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7037 -22.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6496 -19.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4185 -20.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6251 -10.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9623 -7.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4719 -7.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1637 -22.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0129 -21.7371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2773 -17.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1349 -17.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3604 -12.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5392 -12.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3062 -7.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2752 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6536 -10.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9113 -9.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7551 -11.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4903 -11.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9857 -8.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7776 -13.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7776 -16.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7310 -13.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7310 -15.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0192 -18.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9315 -19.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.1624 -19.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5791 -20.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7417 -18.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8612 -20.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1478 -10.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0002 -10.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1247 -22.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2154 -22.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1221 -19.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4453 -19.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6519 -10.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5735 -7.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2606 -7.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1213 -21.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5246 -21.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6227 -18.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6075 -17.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3872 -12.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5659 -12.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5848 -7.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8 7 2 0 0 0 0 - 10 9 2 0 0 0 0 - 13 12 2 0 0 0 0 - 12 14 1 1 0 0 0 - 12 11 1 6 0 0 0 - 13 15 1 6 0 0 0 - 13 16 1 1 0 0 0 - 10 11 1 0 0 0 0 - 10 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 8 16 1 0 0 0 0 - 5 9 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 18 17 2 0 0 0 0 - 17 6 1 6 0 0 0 - 17 5 1 1 0 0 0 - 18 3 1 6 0 0 0 - 18 4 1 1 0 0 0 - 14 19 1 1 0 0 0 - 16 20 1 1 0 0 0 - 11 21 1 0 0 0 0 - 15 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 6 24 1 0 0 0 0 - 3 25 1 6 0 0 0 - 4 2 1 0 0 0 0 - 14 26 1 0 0 0 0 - 16 27 1 0 0 0 0 - 15 28 1 6 0 0 0 - 11 29 1 6 0 0 0 - 4 30 1 0 0 0 0 - 5 31 1 0 0 0 0 - 6 32 1 6 0 0 0 - 3 1 1 0 0 0 0 - 40 39 2 0 0 0 0 - 42 41 2 0 0 0 0 - 45 44 2 0 0 0 0 - 44 46 1 1 0 0 0 - 44 43 1 6 0 0 0 - 45 47 1 6 0 0 0 - 45 48 1 1 0 0 0 - 42 43 1 0 0 0 0 - 40 47 1 0 0 0 0 - 40 48 1 0 0 0 0 - 42 46 1 0 0 0 0 - 37 41 1 0 0 0 0 - 38 41 1 0 0 0 0 - 36 39 1 0 0 0 0 - 35 39 1 0 0 0 0 - 50 49 2 0 0 0 0 - 49 38 1 6 0 0 0 - 49 37 1 1 0 0 0 - 50 35 1 6 0 0 0 - 50 36 1 1 0 0 0 - 46 51 1 1 0 0 0 - 48 52 1 1 0 0 0 - 43 53 1 0 0 0 0 - 47 54 1 0 0 0 0 - 37 55 1 0 0 0 0 - 38 56 1 0 0 0 0 - 35 57 1 6 0 0 0 - 36 34 1 0 0 0 0 - 46 58 1 0 0 0 0 - 48 59 1 0 0 0 0 - 47 60 1 6 0 0 0 - 43 61 1 6 0 0 0 - 36 62 1 0 0 0 0 - 37 63 1 0 0 0 0 - 38 64 1 6 0 0 0 - 35 33 1 0 0 0 0 -M END -> -DB2m-test2 - -$$$$ - - ACD/Labs0730041708 - - 5 4 0 0 0 0 0 0 0 0 1 V2000 - 13.9875 -13.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4478 -13.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7891 -12.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9281 -11.6093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9875 -13.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 -M END -> -dbs - -$$$$ - - -ISIS- 10210216052D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 9.8552 -2.4242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4769 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8615 -0.6943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.4759 0.1837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.8714 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4876 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5383 0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8076 -0.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 4 7 1 6 0 0 0 - 3 8 1 1 0 0 0 -M END -> -deruth - -$$$$ - - -ISIS- 06020310292D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 4.7875 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6125 -6.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3250 -6.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1083 -5.3125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9083 -5.5250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1500 -6.1125 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5375 -6.9083 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 7 1 0 0 0 0 -M ISO 1 7 2 -M END -> -Deuter - -$$$$ - - -ISIS- 06020311342D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 4.8875 -10.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7125 -10.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4250 -10.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2083 -9.2250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6708 -9.9958 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6375 -10.8208 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 -A 3 -ND -M ISO 1 6 2 -M END -> -Deuter2 - -$$$$ - - ACD/Labs1026041535 - - 1 0 0 0 0 0 0 0 0 0 3 V2000 - 17.0420 -3.9900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 1 -M ISO 1 1 2 -M END -> -Deutron - -$$$$ - - ACD/Labs0427041035 - - 8 8 0 0 0 0 0 0 0 0 1 V2000 - 11.1810 -8.2505 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 15.1710 -7.7208 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 13.8410 -9.3213 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 16.5123 -6.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -8.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -9.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 -M END -> -diborane.000 - -$$$$ - - -ISIS- 01130308462D - - 4 4 0 0 0 0 0 0 0 0999 V2000 - 5.0458 -5.8667 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 5.7958 -5.1125 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 6.5458 -5.8625 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 5.7916 -6.6125 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 -M END -> -diborane - -$$$$ - - -ISIS- 12220313582D - - 16 17 0 0 0 0 0 0 0 0999 V2000 - 7.7291 -6.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7249 -7.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2291 -5.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2333 -5.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0083 -7.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8874 -5.5374 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5708 -6.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3958 -6.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2749 -6.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3583 -8.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4624 -6.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5583 -4.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4208 -7.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2917 -4.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0125 -7.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8583 -5.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 1 0 0 0 0 - 2 10 1 0 0 0 0 - 6 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 3 11 1 0 0 0 0 - 5 2 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 12 1 0 0 0 0 - 7 8 2 0 0 0 0 - 6 7 1 0 0 0 0 - 5 13 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 14 1 0 0 0 0 - 1 9 1 0 0 0 0 - 7 15 1 0 0 0 0 - 4 3 2 0 0 0 0 - 8 16 1 0 0 0 0 -M END -> -dicyclopropylethane1-DB - -$$$$ -1,2-dicyclopropylethane #1 - -ISIS- 12220311242D - - 22 23 0 0 0 0 0 0 0 0999 V2000 - 3.2916 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2874 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2084 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5708 -3.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4499 -2.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1333 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9583 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2833 -2.5833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1125 -3.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2792 -5.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1083 -4.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2167 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0375 -2.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2083 -0.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0292 -1.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9833 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8542 -1.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4167 -3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1292 -3.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9542 -1.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5417 -2.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 1 0 0 0 0 - 2 11 1 0 0 0 0 - 6 4 1 0 0 0 0 - 2 12 1 0 0 0 0 - 6 3 1 0 0 0 0 - 3 13 1 0 0 0 0 - 5 2 1 0 0 0 0 - 3 14 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 15 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 16 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 17 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 18 1 0 0 0 0 - 7 19 1 0 0 0 0 - 1 9 1 0 0 0 0 - 7 20 1 0 0 0 0 - 4 3 1 0 0 0 0 - 8 21 1 0 0 0 0 - 1 10 1 0 0 0 0 - 8 22 1 0 0 0 0 -M END -> -dicyclopropylethane1 - -$$$$ - - -ISIS- 12220314002D - - 16 17 0 0 0 0 0 0 0 0999 V2000 - 5.5834 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4084 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9959 -5.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9917 -7.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5750 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6125 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3667 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4084 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9959 -7.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9917 -5.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4042 -5.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7750 -7.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1834 -5.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9541 -4.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8500 -7.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 10 1 0 0 0 0 - 5 6 2 0 0 0 0 - 3 11 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 12 1 0 0 0 0 - 3 7 1 0 0 0 0 - 5 13 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 8 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 8 16 1 0 0 0 0 - 1 9 1 0 0 0 0 -M END -> -dicyclopropylethane2-DB - -$$$$ -1,2-dicyclopropylethane #2 - -ISIS- 12220311272D - - 22 23 0 0 0 0 0 0 0 0999 V2000 - -0.4458 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3792 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0333 -0.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.9625 -1.7375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5458 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5833 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6625 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6208 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4500 -1.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0333 -1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3750 -0.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9625 -0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6250 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7458 -2.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5417 -0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3708 -1.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5792 -3.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4083 -2.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6667 0.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4875 0.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6250 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4458 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 11 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 14 1 0 0 0 0 - 3 7 1 0 0 0 0 - 5 15 1 0 0 0 0 - 2 4 1 0 0 0 0 - 5 16 1 0 0 0 0 - 3 8 1 0 0 0 0 - 6 17 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 18 1 0 0 0 0 - 7 19 1 0 0 0 0 - 1 9 1 0 0 0 0 - 7 20 1 0 0 0 0 - 4 5 1 0 0 0 0 - 8 21 1 0 0 0 0 - 1 10 1 0 0 0 0 - 8 22 1 0 0 0 0 -M END -> -dicyclopropylethane2 - -$$$$ - - -ISIS- 12050316202D - - 19 20 0 0 0 0 0 0 0 0999 V2000 - 5.8220 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3495 -0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8769 -1.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.2905 -4.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7679 -1.9412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.2954 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8229 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2945 -2.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8769 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9318 -1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5808 -5.2561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8718 -5.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8229 -0.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8778 -1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7130 -1.9412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7746 -1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8220 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7679 -0.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3503 -2.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 7 1 0 0 0 0 - 1 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 5 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 2 17 1 0 0 0 0 - 6 18 1 0 0 0 0 - 7 19 1 0 0 0 0 -M END -> -Dicyclopropylmethane - -$$$$ - - ACD/Labs0307041155 - - 6 6 0 0 0 0 0 0 0 0 2 V2000 - 6.3908 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.7208 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3798 -7.6689 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 3 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 -M RAD 2 5 2 6 2 -M END -> -diradical - -$$$$ - - ACD/Labs0226041850 - - 22 22 0 0 0 0 0 0 0 0 2 V2000 - 5.7446 -25.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5844 -26.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4651 -26.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2574 -25.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4324 -28.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8766 -30.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5825 -30.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2656 -30.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6583 -28.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1309 -24.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9231 -23.2550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7687 -25.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5708 -26.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4516 -26.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2817 -25.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3860 -28.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7893 -30.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4772 -30.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1785 -30.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6122 -28.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1584 -24.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9885 -23.2455 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 9 3 2 0 0 0 0 - 10 4 2 0 0 0 0 - 11 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 13 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 1 0 0 0 0 - 20 14 2 0 0 0 0 - 21 15 1 0 0 0 0 - 22 21 2 0 0 0 0 -M CHG 2 4 1 22 1 -M END -> -disallow_plus_movement - -$$$$ - - ACD/Labs0226041903 - - 24 24 0 0 0 0 0 0 0 0 2 V2000 - 14.2004 -17.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0024 -19.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8833 -19.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7133 -17.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8176 -20.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2210 -22.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9088 -23.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6101 -22.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0438 -20.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5901 -17.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4202 -15.5197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.5023 -18.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3228 -17.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1626 -19.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0433 -19.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8355 -17.3907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.0106 -20.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4548 -22.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1607 -23.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8437 -22.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2365 -20.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7090 -17.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5013 -15.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -18.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 9 3 2 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 14 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 21 15 2 0 0 0 0 - 22 16 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 1 0 0 0 0 -M CHG 2 11 1 16 1 -M END -> -disallow_plus_movement2 - -$$$$ - - ACD/Labs0226041916 - - 18 18 0 0 0 0 0 0 0 0 2 V2000 - 10.9240 -9.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9240 -10.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7721 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7721 -11.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6203 -9.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6203 -10.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -7.1910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -5.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9315 -9.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9315 -10.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7796 -8.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7796 -11.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6278 -9.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6278 -10.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8586 -7.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4591 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9888 -5.8948 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 2 0 0 0 0 - 11 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 12 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 2 0 0 0 0 -M CHG 2 7 1 18 1 -M END -> -disallow_plus_movement3 - -$$$$ - - ACD/Labs0227040926 - - 12 12 0 0 0 0 0 0 0 0 2 V2000 - 14.7188 -22.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5209 -24.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4018 -24.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2318 -22.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3361 -25.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7395 -27.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4273 -28.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1286 -27.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5623 -25.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1086 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9386 -21.0088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 21.0208 -23.8611 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 9 3 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 -M CHG 2 11 1 12 -1 -M END -> -disallow_plus_movement4 - -$$$$ - - ACD/Labs0227040928 - - 12 12 0 0 0 0 0 0 0 0 2 V2000 - 14.7188 -22.7927 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.5209 -24.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4018 -24.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2318 -22.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3361 -25.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7395 -27.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4273 -28.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1286 -27.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5623 -25.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1086 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9386 -21.0088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 21.0208 -23.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 9 3 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 -M CHG 2 1 -1 11 1 -M END -> -disallow_plus_movement5 - -$$$$ - - ACD/Labs0227040929 - - 13 13 0 0 0 0 0 0 0 0 2 V2000 - 14.7188 -22.7927 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.5209 -24.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4018 -24.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2318 -22.8217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3361 -25.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7395 -27.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4273 -28.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1286 -27.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5623 -25.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1086 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9386 -21.0088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 21.0208 -23.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -28.4936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 9 3 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 8 1 0 0 0 0 -M CHG 3 1 -1 11 1 13 -1 -M END -> -disallow_plus_movement6 - -$$$$ - - ACD/Labs0227040934 - - 26 26 0 0 0 0 0 0 0 0 2 V2000 - 19.8360 -11.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6380 -13.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5189 -13.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3489 -11.9337 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 19.4532 -15.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8566 -16.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5444 -17.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2457 -16.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6794 -15.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2257 -11.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0557 -10.1208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.1379 -12.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4923 -17.8423 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 20.3319 -20.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1340 -22.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0148 -22.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8449 -20.5336 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 19.9491 -23.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3525 -25.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0403 -26.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7417 -25.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1753 -23.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7216 -20.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5517 -18.7207 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.6338 -21.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -27.4228 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 9 3 2 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 8 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 15 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 - 22 16 2 0 0 0 0 - 23 17 1 0 0 0 0 - 24 23 2 0 0 0 0 - 25 23 1 0 0 0 0 - 26 20 1 0 0 0 0 -M CHG 6 4 -1 11 1 13 -1 17 -1 24 1 26 -1 -M END -> -disallow_plus_movement7 - -$$$$ - - -ISIS- 12220314022D - - 14 16 0 0 0 0 0 0 0 0999 V2000 - 6.6157 -5.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4111 -6.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6940 -6.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5056 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5966 -7.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5200 -7.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5892 -6.2728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5125 -6.2803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.6000 -4.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4250 -6.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7541 -6.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5042 -4.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7375 -8.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3000 -8.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 9 1 0 0 0 0 - 2 1 2 0 0 0 0 - 4 3 2 0 0 0 0 - 2 10 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 3 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 12 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 6 13 1 0 0 0 0 - 2 7 1 0 0 0 0 - 5 14 1 0 0 0 0 -M END -> -Dispiro2022octane1-DB - -$$$$ -Dispiro[2.0.2.2]octane #1 - -ISIS- 12220313122D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 4.7532 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5486 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8315 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6431 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7341 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6575 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7267 0.1939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6500 0.1864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7375 2.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6708 1.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0458 -0.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2958 0.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0542 0.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1833 -0.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6417 1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6458 1.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6500 -0.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6542 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7333 -1.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 9 1 0 0 0 0 - 2 1 1 0 0 0 0 - 1 10 1 0 0 0 0 - 4 3 1 0 0 0 0 - 2 11 1 0 0 0 0 - 6 5 1 0 0 0 0 - 2 12 1 0 0 0 0 - 7 5 1 0 0 0 0 - 3 13 1 0 0 0 0 - 8 6 1 0 0 0 0 - 3 14 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 15 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 8 1 0 0 0 0 - 6 17 1 0 0 0 0 - 1 7 1 0 0 0 0 - 6 18 1 0 0 0 0 - 2 7 1 0 0 0 0 - 5 19 1 0 0 0 0 - 5 20 1 0 0 0 0 -M END -> -Dispiro2022octane1.000 - -$$$$ - - -ISIS- 12220313002D - - 8 10 0 0 0 0 0 0 0 0999 V2000 - 0.3115 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5319 -2.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7893 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5902 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2383 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4758 -4.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2267 -2.5061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.4875 -2.5177 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -Dispiro2022octane1 - -$$$$ - - -ISIS- 12220314032D - - 14 16 0 0 0 0 0 0 0 0999 V2000 - 8.7921 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7021 -4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7948 -2.9475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.7006 -2.9490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8726 -2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6920 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8012 -2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6262 -2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7917 -1.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7000 -1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5750 -2.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6791 -2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0167 -4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5750 -4.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 9 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 10 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 8 11 1 0 0 0 0 - 6 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 12 1 0 0 0 0 - 7 3 1 0 0 0 0 - 2 13 1 0 0 0 0 - 8 3 1 0 0 0 0 - 1 14 1 0 0 0 0 - 7 8 2 0 0 0 0 -M END -> -Dispiro2022octane2-DB - -$$$$ -Dispiro[2.0.2.2]octane #2 - -ISIS- 12220313092D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 0.6796 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4104 -4.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6823 -3.4225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.4119 -3.4240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.2399 -3.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4205 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6887 -2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5137 -3.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6792 -1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5833 -1.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2250 -1.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -1.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4292 -2.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2417 -3.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9750 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0042 -3.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -5.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6792 -5.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7708 -4.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5000 -4.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 9 1 0 0 0 0 - 2 1 1 0 0 0 0 - 7 10 1 0 0 0 0 - 3 1 1 0 0 0 0 - 6 11 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 12 1 0 0 0 0 - 4 3 1 0 0 0 0 - 8 13 1 0 0 0 0 - 5 4 1 0 0 0 0 - 8 14 1 0 0 0 0 - 6 4 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 16 1 0 0 0 0 - 7 3 1 0 0 0 0 - 2 17 1 0 0 0 0 - 8 3 1 0 0 0 0 - 1 18 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 19 1 0 0 0 0 - 2 20 1 0 0 0 0 -M END -> -Dispiro2022octane2.000 - -$$$$ - - -ISIS- 12220313002D - - 8 10 0 0 0 0 0 0 0 0999 V2000 - 9.0213 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1313 -3.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0198 -2.0850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1298 -2.0865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6934 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0253 -0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1220 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4595 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 3 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -Dispiro2022octane2 - -$$$$ - - ACD/Labs0202051015 - - 9 8 0 0 0 0 0 0 0 0 1 V2000 - 10.4041 -7.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2329 -7.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1473 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9761 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8049 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6337 -9.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5481 -7.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4625 -6.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2913 -6.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 3 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 -M END -> -double_stereo - -$$$$ - - -ISIS- 07050516522D - - 18 16 0 0 0 0 0 0 0 0999 V2000 - -2.6709 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8421 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0723 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9011 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7299 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5587 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4731 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3875 2.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2163 2.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0459 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2171 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3027 -6.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5261 -6.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3549 -6.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1837 -6.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0981 -4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0125 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8413 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9 8 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 3 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 3 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 1 0 0 0 -M END -> -double_stereo2 - -$$$$ - - ACD/Labs0722041318 - - 4 1 0 0 0 0 0 0 0 0 6 V2000 - 5.8610 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2668 -8.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7076 -8.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M ISO 2 1 3 2 2 -A 3 -DT -A 4 -DDT -M END -> -DT - -$$$$ - - ACD/Labs0216060919 - - 5 4 0 0 1 0 0 0 0 0 2 V2000 - 8.5210 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -7.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -9.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 -M ISO 2 3 2 4 3 -M END -> -dt_ethane - -$$$$ - - -ISIS- 02170613342D - -180200 0 0 0 0 0 0 0 0999 V2000 - -0.3738 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 1.0197 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3738 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 0.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1469 1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6193 2.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 2.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0393 1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1911 -0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 1.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4572 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0393 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3566 -0.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0290 -0.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9193 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4572 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3400 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3566 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8124 1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3400 -1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2124 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2124 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0296 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8469 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3296 -2.8596 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8469 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5986 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2779 -2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7676 -3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0020 0.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5779 0.0887 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8227 -3.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7986 -3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3296 1.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2779 1.0197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3178 -6.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -6.3428 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3178 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -6.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8385 -5.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -7.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3109 -4.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6523 -6.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5005 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8316 -5.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1488 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6523 -5.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3350 -7.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6626 -7.9773 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.6109 -5.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1488 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0316 -7.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3350 -8.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5040 -5.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0316 -9.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9040 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9040 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7212 -9.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5385 -8.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0212 -10.2221 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5385 -7.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2902 -9.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9695 -10.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4592 -11.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6936 -7.3186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2695 -7.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5143 -11.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4902 -11.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0212 -6.3428 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.9695 -6.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8030 -5.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -5.4720 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.8030 -4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 -5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7177 -4.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -6.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1901 -3.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 -3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4685 -5.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6203 -6.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7108 -4.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0280 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4685 -4.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7858 -7.0961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4582 -7.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4901 -4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0280 -7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9108 -6.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7858 -8.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3832 -4.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9108 -8.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7832 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7832 -7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6004 -8.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4177 -7.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9004 -9.3513 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4177 -7.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1694 -8.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8487 -9.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3384 -10.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5728 -6.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1487 -6.4030 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3935 -10.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3694 -10.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9004 -5.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8487 -5.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8595 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 1.1363 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.8595 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3802 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8526 2.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1940 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0422 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3733 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6905 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1940 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8767 -0.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2043 -0.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1526 2.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6905 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5733 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8767 -1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0457 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5733 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4457 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4457 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2629 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0802 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5629 -2.7430 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.0802 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8319 -1.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5112 -2.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0009 -3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2353 0.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8112 0.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0560 -3.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0319 -3.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5629 1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5112 1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5762 -14.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -14.2845 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5762 -13.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -14.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0969 -13.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -15.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5693 -12.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -12.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9107 -14.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7589 -15.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0900 -13.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4072 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9107 -13.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5934 -15.9086 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9210 -15.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8693 -12.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4072 -16.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2900 -15.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5934 -16.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7624 -13.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2900 -17.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1624 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1624 -16.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9796 -17.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7969 -16.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2796 -18.1638 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 13.7969 -15.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5486 -17.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2279 -18.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7176 -18.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9520 -15.2603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5279 -15.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7727 -18.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7486 -18.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2796 -14.2845 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.2279 -14.2845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5 7 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 14 19 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 21 2 0 0 0 0 - 73 74 1 0 0 0 0 - 73 75 2 0 0 0 0 - 73 76 1 0 0 0 0 - 74 77 1 0 0 0 0 - 74 78 1 0 0 0 0 - 75 79 1 0 0 0 0 - 75 80 1 0 0 0 0 - 76 81 2 0 0 0 0 - 76 82 1 0 0 0 0 - 77 79 2 0 0 0 0 - 77 83 1 0 0 0 0 - 78 84 1 0 0 0 0 - 80 85 2 0 0 0 0 - 81 85 1 0 0 0 0 - 82 86 2 0 0 0 0 - 82 87 1 0 0 0 0 - 83 88 1 0 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0 - 71 72 1 0 0 0 0 - 26 30 1 0 0 0 0 - 27 31 2 0 0 0 0 - 27 32 1 0 0 0 0 - 28 29 2 0 0 0 0 - 29 33 1 0 0 0 0 - 30 34 1 0 0 0 0 - 31 35 1 0 0 0 0 - 32 36 1 0 0 0 0 - 35 36 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 4 10 1 0 0 0 0 -145146 1 0 0 0 0 -145147 2 0 0 0 0 -145148 1 0 0 0 0 -146149 2 0 0 0 0 -146150 1 0 0 0 0 -147151 1 0 0 0 0 -147152 1 0 0 0 0 -148153 2 0 0 0 0 -148154 1 0 0 0 0 -149151 1 0 0 0 0 -149155 1 0 0 0 0 -150156 1 0 0 0 0 -152157 2 0 0 0 0 -153157 1 0 0 0 0 -154158 1 0 0 0 0 -154159 2 0 0 0 0 -155160 1 0 0 0 0 -156161 1 0 0 0 0 -156162 2 0 0 0 0 -158163 1 0 0 0 0 -160164 1 0 0 0 0 -161165 2 0 0 0 0 -162166 1 0 0 0 0 -165167 1 0 0 0 0 -166167 2 0 0 0 0 -167168 1 0 0 0 0 -168169 2 0 0 0 0 -168170 1 0 0 0 0 -169171 1 0 0 0 0 -169172 1 0 0 0 0 -170173 1 0 0 0 0 -170174 1 0 0 0 0 -171175 2 0 0 0 0 -171176 1 0 0 0 0 -172173 2 0 0 0 0 -173177 1 0 0 0 0 -174178 1 0 0 0 0 -175179 1 0 0 0 0 -176180 2 0 0 0 0 -179180 1 0 0 0 0 -M CHG 8 32 -1 38 1 51 -1 71 -1 104 -1 110 1 146 1 158 -1 -M CHG 1 179 -1 -M END -> -Dv1 - -$$$$ - - -ISIS- 06180216222D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - -1.2875 0.0000 0.0000 Dy -1 0 0 0 0 0 0 0 0 0 0 0 - -0.2250 0.0000 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M ISO 2 1 162 2 163 -M END -> -Dy - -$$$$ - - -ISIS- 09100111272D - - 20 20 0 0 0 0 0 0 0 0999 V2000 - 2.4583 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5868 0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2875 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7750 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5220 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5220 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7750 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2875 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0428 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0428 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1830 1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6927 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0239 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0239 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6927 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1830 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5042 -1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8677 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2366 -2.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0448 2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 1 6 0 0 0 - 4 11 1 6 0 0 0 - 1 2 2 0 0 0 0 - 3 12 1 1 0 0 0 - 3 4 2 3 0 0 0 - 10 13 1 1 0 0 0 - 4 5 2 3 0 0 0 - 9 14 1 6 0 0 0 - 5 6 2 3 0 0 0 - 8 15 1 6 0 0 0 - 6 7 2 3 0 0 0 - 7 16 1 1 0 0 0 - 7 8 2 3 0 0 0 - 6 17 1 1 0 0 0 - 8 9 2 3 0 0 0 - 14 18 2 0 0 0 0 - 9 10 2 3 0 0 0 - 16 19 2 0 0 0 0 - 10 3 2 3 0 0 0 - 12 20 3 0 0 0 0 -M END -> -EitherDbl.000 - -$$$$ - - -ISIS- 09100111172D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -0.2875 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7750 0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5220 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5220 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7750 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2875 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0428 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0428 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 3 0 0 0 - 2 3 2 3 0 0 0 - 3 4 2 3 0 0 0 - 4 5 2 3 0 0 0 - 5 6 2 3 0 0 0 - 6 7 2 3 0 0 0 - 7 8 2 3 0 0 0 - 8 1 2 3 0 0 0 -M END -> -EitherDbl - -$$$$ - - ACD/Labs0802051508 - - 12 11 0 0 1 0 0 0 0 0 2 V2000 - 8.2054 -8.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2762 -9.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1359 -10.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4659 -9.2311 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7364 -7.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0664 -9.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4658 -8.9861 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9268 -10.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5245 -12.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0684 -12.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7669 -13.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7464 -6.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 1 12 1 1 0 0 0 -M CHG 2 4 1 7 1 -M END -> -EmptyStereoExample - -$$$$ - - ACD/Labs0802051605 - - 48 43 0 0 1 0 0 0 0 0 2 V2000 - 7.0783 -5.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -7.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0088 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3388 -6.9881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.6093 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3387 -6.7431 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7997 -8.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3973 -9.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9413 -10.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6397 -11.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9149 -6.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1854 -10.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2449 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1047 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4459 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3752 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -14.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -15.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -16.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -15.4077 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.7220 -13.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0520 -15.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4514 -15.1627 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.9124 -16.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5101 -18.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0540 -18.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7524 -19.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7320 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0276 -14.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2981 -18.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3576 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2174 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5586 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4879 -12.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3720 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7728 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8918 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7628 -20.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8931 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6600 -21.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 1 12 1 1 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 21 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 1 0 0 0 0 - 25 19 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 27 1 0 0 0 0 - 19 30 1 1 0 0 0 - 33 32 1 1 0 0 0 - 33 34 1 0 0 0 0 - 31 33 1 0 0 0 0 - 35 34 2 0 0 0 0 - 36 35 1 0 0 0 0 - 38 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 42 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 44 1 0 0 0 0 - 46 37 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 47 1 0 0 0 0 -M CHG 4 4 1 7 1 22 1 25 1 -M END -> -EmptyStereoFeature2Example - -$$$$ - - ACD/Labs0802051733 - - 48 43 0 0 1 0 0 0 0 0 3 V2000 - 7.0783 -5.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -7.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0088 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3388 -6.9881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.6093 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3387 -6.7431 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7997 -8.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3973 -9.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9413 -10.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6397 -11.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9149 -6.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1854 -10.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2449 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1047 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4459 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3752 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -14.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -15.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -16.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -15.4077 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.7220 -13.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0520 -15.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4514 -15.1627 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.9124 -16.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5101 -18.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0540 -18.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7524 -19.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7320 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0276 -14.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2981 -18.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3576 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2174 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5586 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4879 -12.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3720 -22.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7728 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8918 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7628 -20.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8931 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -22.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6600 -21.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 1 12 1 1 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 21 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 1 0 0 0 0 - 25 19 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 27 1 0 0 0 0 - 19 30 1 1 0 0 0 - 33 32 1 1 0 0 0 - 33 34 1 0 0 0 0 - 31 33 1 0 0 0 0 - 35 34 2 0 0 0 0 - 36 35 1 0 0 0 0 - 38 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 42 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 44 1 0 0 0 0 - 46 37 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 47 1 0 0 0 0 -M CHG 4 4 1 7 1 22 1 25 1 -M ISO 2 12 13 40 13 -M END -> -EmptyStereoFeature2ExampleIso - -$$$$ - - ACD/Labs0802051514 - - 36 32 0 0 1 0 0 0 0 0 2 V2000 - 7.0783 -5.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -7.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0088 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3388 -6.9881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.6093 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3387 -6.7431 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7997 -8.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3973 -9.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9413 -10.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6397 -11.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -4.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9149 -6.3119 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1854 -10.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2449 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1047 -7.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4459 -6.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3752 -4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -14.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -15.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -16.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -15.4077 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.7220 -13.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0520 -15.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4514 -15.1627 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.9124 -16.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5101 -18.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0540 -18.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7524 -19.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7320 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0276 -14.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2981 -18.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3576 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2174 -16.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5586 -14.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4879 -12.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 1 12 1 1 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 21 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 1 0 0 0 0 - 25 19 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 27 1 0 0 0 0 - 19 30 1 1 0 0 0 - 33 32 1 1 0 0 0 - 33 34 1 0 0 0 0 - 31 33 1 0 0 0 0 - 35 34 2 0 0 0 0 - 36 35 1 0 0 0 0 -M CHG 4 4 1 7 1 22 1 25 1 -M END -> -EmptyStereoFeatureExample - -$$$$ - - ACD/Labs1014051246 - - 16 14 0 0 0 0 0 0 0 0 2 V2000 - 9.5805 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -15.1710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -14.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -22.3620 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.2505 -22.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 4 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 1 1 0 0 0 0 - 11 9 2 0 0 0 0 - 12 8 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 -M CHG 2 2 1 11 1 -M END -> -EmptySucceddingStereo - -$$$$ -149 -rtcorina 08199617233D -Corina 1.7 0002 26.07.1996 - 15 15 - -0.0144 1.2105 0.0087 C 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.1429 1.8999 0.0013 O 0 0 0 - -1.3036 1.9317 0.0187 C 0 0 0 - -2.5049 1.2204 0.0206 C 0 0 0 - -1.3262 3.3279 0.0323 C 0 0 0 - -3.7054 1.9003 0.0304 C 0 0 0 - -2.5334 3.9949 0.0421 C 0 0 0 - -3.7205 3.2836 0.0380 C 0 0 0 - 1.9868 1.4278 -0.0092 H 0 0 0 - -2.4945 0.1405 0.0139 H 0 0 0 - -0.4005 3.8842 0.0354 H 0 0 0 - -4.6355 1.3513 0.0319 H 0 0 0 - -2.5523 5.0746 0.0529 H 0 0 0 - -4.6631 3.8108 0.0454 H 0 0 0 - 1 2 2 0 - 1 3 1 0 - 1 4 1 0 - 3 10 1 0 - 4 5 2 0 - 4 6 1 0 - 5 7 1 0 - 5 11 1 0 - 6 8 2 0 - 6 12 1 0 - 7 9 2 0 - 7 13 1 0 - 8 9 1 0 - 8 14 1 0 - 9 15 1 0 -> -eq-o_dif - -$$$$ - - ACD/Labs1115040913 - - 18 16 0 0 0 0 0 0 0 0 1 V2000 - 7.3567 -11.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3567 -10.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4841 -9.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2268 -9.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4841 -8.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3015 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6117 -8.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2510 -8.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3055 -7.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5125 -11.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5125 -10.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5173 -9.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5146 -9.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5173 -8.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6034 -8.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5061 -8.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6896 -7.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7487 -7.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 1 0 0 0 - 3 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 17 18 1 0 0 0 0 -M END -> -Eq_Feature1 - -$$$$ - - ACD/Labs0201061530 - - 8 6 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -6.3908 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.8942 -6.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2837 -6.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2837 -8.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6845 -6.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 -M CHG 2 1 -1 4 1 -M END -> -eq_str1 - -$$$$ - - ACD/Labs0201061530 - - 15 12 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -13.5818 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -15.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -13.5818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7139 -13.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9149 -13.6719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9149 -16.0614 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.3044 -13.6719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9049 -12.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -13.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7033 -13.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7033 -16.3432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0928 -13.9537 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 27.6933 -12.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 2 0 0 0 0 - 15 14 1 0 0 0 0 -M CHG 3 2 1 8 1 14 1 -M END -> -eq_str2 - -$$$$ -289134 -ROtclserve11150013002D 0 0.00000 0.000001523540 - - 19 18 0 0 0 0 0 0 0 0 1 V2000 - 3.2321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.0670 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2321 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7690 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9221 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6951 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6401 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0201 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8441 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0841 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 10 1 0 0 0 0 - 1 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 8 19 1 0 0 0 0 -M END -> -eqS-24 - -$$$$ - - ACD/Labs1001041413 - - 17 17 0 0 0 0 0 0 0 0 2 V2000 - 14.9118 -5.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -5.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -7.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -12.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9875 -15.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -16.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1973 -18.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1873 -17.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -21.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3175 -20.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2568 -23.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2468 -23.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7458 -24.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 16 17 1 0 0 0 0 -M ISO 5 1 2 2 2 9 2 10 2 17 2 -M END -> -equ-test - -$$$$ - - ACD/Labs1001041416 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 13.9875 -15.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -16.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1973 -18.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1873 -17.7634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5968 -21.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3175 -20.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2568 -23.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2468 -23.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7458 -24.6275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 8 9 1 0 0 0 0 -M ISO 3 1 2 2 2 9 2 -M END -> -equ-test1 - -$$$$ -#232882/665153 -ROtclserve11150015042D 0 0.00000 0.00000232882 -999-99-9 - 96101 0 0 0 0 0 0 0 0 3 V2000 - 4.0779 -2.5838 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 - 4.8869 -3.1716 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2688 -3.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8869 -3.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2688 -3.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8869 -1.9961 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2688 -1.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5779 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5779 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1656 -4.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5779 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5779 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1656 -0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9901 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3968 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8090 1.4866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6180 2.0744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2212 2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6280 3.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0402 4.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4469 4.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5779 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5779 -4.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 10.8650 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9990 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9990 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7310 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7310 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7310 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7310 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9990 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9990 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8650 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3650 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3650 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8650 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3650 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3650 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8650 0.0000 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 9.3650 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3650 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8650 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3650 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3650 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4765 -2.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6792 -2.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3476 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8081 -3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4933 -1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6624 -1.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9714 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6427 -4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9655 -1.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4761 0.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5594 -0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9108 0.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8275 1.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1844 1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7072 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7905 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1420 2.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0587 3.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5262 4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6095 3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0133 4.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6991 5.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8805 5.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9714 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6427 -4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5130 -4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1843 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4621 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4621 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2680 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2680 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2680 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2680 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8650 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4621 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4621 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0550 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6750 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4850 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6750 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0550 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6750 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0550 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2450 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0550 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6750 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 9 1 0 0 0 0 - 8 10 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 11 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 18 2 0 0 0 0 - 16 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 4 24 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 26 31 2 0 0 0 0 - 25 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 32 37 2 0 0 0 0 - 25 38 1 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 2 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 38 43 2 0 0 0 0 - 25 44 1 0 0 0 0 - 44 45 1 0 0 0 0 - 45 46 2 0 0 0 0 - 46 47 1 0 0 0 0 - 47 48 2 0 0 0 0 - 44 49 2 0 0 0 0 - 8 9 1 0 0 0 0 - 11 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 30 31 1 0 0 0 0 - 36 37 1 0 0 0 0 - 42 43 1 0 0 0 0 - 48 49 1 0 0 0 0 - 2 50 1 0 0 0 0 - 3 51 1 0 0 0 0 - 4 52 1 0 0 0 0 - 5 53 1 0 0 0 0 - 6 54 1 0 0 0 0 - 7 55 1 0 0 0 0 - 9 56 1 0 0 0 0 - 9 57 1 0 0 0 0 - 12 58 1 0 0 0 0 - 14 59 1 0 0 0 0 - 14 60 1 0 0 0 0 - 15 61 1 0 0 0 0 - 15 62 1 0 0 0 0 - 17 63 1 0 0 0 0 - 19 64 1 0 0 0 0 - 19 65 1 0 0 0 0 - 20 66 1 0 0 0 0 - 20 67 1 0 0 0 0 - 21 68 1 0 0 0 0 - 21 69 1 0 0 0 0 - 22 70 1 0 0 0 0 - 22 71 1 0 0 0 0 - 22 72 1 0 0 0 0 - 23 73 1 0 0 0 0 - 23 74 1 0 0 0 0 - 24 75 1 0 0 0 0 - 24 76 1 0 0 0 0 - 27 77 1 0 0 0 0 - 28 78 1 0 0 0 0 - 29 79 1 0 0 0 0 - 30 80 1 0 0 0 0 - 31 81 1 0 0 0 0 - 33 82 1 0 0 0 0 - 34 83 1 0 0 0 0 - 35 84 1 0 0 0 0 - 36 85 1 0 0 0 0 - 37 86 1 0 0 0 0 - 39 87 1 0 0 0 0 - 40 88 1 0 0 0 0 - 41 89 1 0 0 0 0 - 42 90 1 0 0 0 0 - 43 91 1 0 0 0 0 - 45 92 1 0 0 0 0 - 46 93 1 0 0 0 0 - 47 94 1 0 0 0 0 - 48 95 1 0 0 0 0 - 49 96 1 0 0 0 0 -M CHG 5 1 3 2 1 6 1 25 -1 44 -1 -M RAD 1 44 2 -M END -> -Err-30000.001 - -$$$$ -#106574/141701 -ROtclserve11150010452D 0 0.00000 0.00000106574 -35616-91-2 - 65 69 0 0 0 0 0 0 0 0 3 V2000 - 4.2321 -0.6573 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2543 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0640 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1203 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3228 -0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4909 0.3086 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3228 0.0000 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 - 11.3228 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3228 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3228 0.0000 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 10.4568 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1888 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1888 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4568 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8228 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8228 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8228 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8228 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4568 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1888 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1888 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4568 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8228 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8228 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8228 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8228 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3228 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3228 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3228 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9495 1.6972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7114 0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9631 -1.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8100 -2.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8519 -1.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6553 -1.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7020 1.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8571 2.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7293 -0.2335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4523 -1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9141 -0.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5349 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9199 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7258 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7258 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9199 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5128 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5128 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1328 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1328 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9199 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7258 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7258 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9199 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1328 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1328 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5128 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5128 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3228 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3228 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9428 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7028 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 2 0 0 0 0 - 10 15 1 0 0 0 0 - 11 16 2 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 12 19 1 0 0 0 0 - 13 20 2 0 0 0 0 - 13 21 1 0 0 0 0 - 14 22 1 0 0 0 0 - 15 23 2 0 0 0 0 - 16 24 1 0 0 0 0 - 17 25 2 0 0 0 0 - 18 26 1 0 0 0 0 - 19 27 2 0 0 0 0 - 20 28 1 0 0 0 0 - 21 29 2 0 0 0 0 - 22 30 2 0 0 0 0 - 24 31 2 0 0 0 0 - 26 32 2 0 0 0 0 - 28 33 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 1 0 0 0 0 - 23 30 1 0 0 0 0 - 25 31 1 0 0 0 0 - 27 32 1 0 0 0 0 - 29 33 1 0 0 0 0 - 2 34 1 0 0 0 0 - 2 35 1 0 0 0 0 - 3 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 4 38 1 0 0 0 0 - 4 39 1 0 0 0 0 - 5 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 6 42 1 0 0 0 0 - 6 43 1 0 0 0 0 - 7 44 1 0 0 0 0 - 7 45 1 0 0 0 0 - 14 46 1 0 0 0 0 - 15 47 1 0 0 0 0 - 16 48 1 0 0 0 0 - 17 49 1 0 0 0 0 - 18 50 1 0 0 0 0 - 19 51 1 0 0 0 0 - 20 52 1 0 0 0 0 - 21 53 1 0 0 0 0 - 22 54 1 0 0 0 0 - 23 55 1 0 0 0 0 - 24 56 1 0 0 0 0 - 25 57 1 0 0 0 0 - 26 58 1 0 0 0 0 - 27 59 1 0 0 0 0 - 28 60 1 0 0 0 0 - 29 61 1 0 0 0 0 - 30 62 1 0 0 0 0 - 31 63 1 0 0 0 0 - 32 64 1 0 0 0 0 - 33 65 1 0 0 0 0 -M CHG 4 1 1 8 1 9 -1 13 -1 -M RAD 1 13 2 -M END -> -Err-30000 - -$$$$ - - -ISIS- 10250415532D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.3667 -2.3750 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 0.9458 -2.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5792 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4333 -2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7333 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0667 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3167 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7458 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 5 2 0 0 0 0 - 4 1 1 0 0 0 0 - 2 8 1 1 0 0 0 -M CHG 1 1 -1 -M RAD 1 3 2 -M END -> -err_const_eq_fix_H - -$$$$ - - -ISIS- 10250415562D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.3667 -2.3750 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 0.9458 -2.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5792 -1.5875 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 - -0.4333 -2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7333 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0667 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3167 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7458 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 5 2 0 0 0 0 - 4 1 1 0 0 0 0 - 2 8 1 1 0 0 0 -M END -> -err2_const_eq_fix_H - -$$$$ -erythromycin.cdx - ChemDraw09150521512D - - 51 53 0 0 0 0 0 0 0 0999 V2000 - -1.7309 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4454 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4454 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1598 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1598 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4454 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4454 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1599 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1599 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8743 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5723 2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9848 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8743 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5230 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1105 2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0164 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4125 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4125 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7309 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3020 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8414 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1269 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1269 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8414 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5559 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5559 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8414 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8414 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2704 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9848 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2704 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4125 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8250 -3.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2375 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6500 -3.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14 1 1 0 0 0 - 1 2 1 0 0 0 - 2 3 1 0 0 0 - 3 4 1 0 0 0 - 4 5 1 0 0 0 - 5 6 1 0 0 0 - 6 7 1 0 0 0 - 7 8 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 10 11 1 0 0 0 - 11 12 1 0 0 0 - 12 13 1 0 0 0 - 13 14 1 0 0 0 - 1 15 2 0 0 0 - 9 16 2 0 0 0 - 14 17 1 1 0 0 - 13 18 1 1 0 0 - 8 19 1 1 0 0 - 11 20 1 6 0 0 - 5 48 1 6 0 0 - 6 21 1 6 0 0 - 7 23 1 6 0 0 - 2 22 1 6 0 0 - 12 24 1 1 0 0 - 12 25 1 6 0 0 - 20 26 1 0 0 0 - 4 27 1 6 0 0 - 4 28 1 1 0 0 - 29 23 1 1 0 0 - 29 30 1 0 0 0 - 30 31 1 0 0 0 - 31 32 1 0 0 0 - 32 33 1 0 0 0 - 33 34 1 0 0 0 - 34 29 1 0 0 0 - 31 35 1 6 0 0 - 32 36 1 1 0 0 - 37 38 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 40 41 1 0 0 0 - 41 42 1 0 0 0 - 42 37 1 0 0 0 - 37 43 1 1 0 0 - 40 44 1 6 0 0 - 42 45 1 6 0 0 - 45 46 1 0 0 0 - 45 47 1 0 0 0 - 38 48 1 6 0 0 - 33 49 1 6 0 0 - 33 50 1 1 0 0 - 50 51 1 0 0 0 -V 1 0 -V 2 1 -V 3 2 -V 4 3 -V 5 4 -V 6 5 -V 7 6 -V 8 7 -V 9 8 -V 10 9 -V 11 10 -V 12 11 -V 13 12 -V 14 13 -V 15 14 -V 16 15 -V 17 16 -V 18 18 -V 19 20 -V 20 21 -V 21 24 -V 22 26 -V 23 45 -M END -> -erythromycin - -$$$$ - - -ISIS- 11090511362D - - 57 60 0 0 0 0 0 0 0 0999 V2000 - 6.4650 -3.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6305 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4650 -2.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3753 -4.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7236 -3.6434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6305 -5.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3753 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2995 -3.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7236 -2.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2995 -2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3753 -0.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8374 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8374 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9305 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9305 0.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.8684 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6650 1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1339 -0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4167 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4434 -2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2779 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4434 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5331 -3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1848 -2.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2779 -4.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5331 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6089 -2.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1848 -1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6089 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5331 0.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9290 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9290 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0221 -1.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0221 1.4189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0400 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7566 2.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2255 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5083 2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9975 -11.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8320 -12.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9975 -10.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0872 -12.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2611 -11.7642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8320 -13.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0872 -9.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1630 -11.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2611 -10.4780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1630 -10.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0872 -8.6022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3749 -9.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3749 -8.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4680 -10.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4680 -7.9228 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4059 -7.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2025 -6.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6714 -8.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9542 -6.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 20 23 1 0 0 0 0 - 21 24 2 0 0 0 0 - 21 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 27 2 0 0 0 0 - 24 28 1 0 0 0 0 - 26 29 2 0 0 0 0 - 26 30 1 0 0 0 0 - 28 31 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 2 0 0 0 0 - 32 34 1 0 0 0 0 - 32 35 2 0 0 0 0 - 34 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 27 29 1 0 0 0 0 - 36 38 2 0 0 0 0 - 15 18 1 0 0 0 0 - 16 19 2 0 0 0 0 - 8 10 1 0 0 0 0 - 17 19 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 7 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 2 0 0 0 0 - 39 42 1 0 0 0 0 - 40 43 2 0 0 0 0 - 40 44 1 0 0 0 0 - 41 45 1 0 0 0 0 - 42 46 2 0 0 0 0 - 43 47 1 0 0 0 0 - 45 48 2 0 0 0 0 - 45 49 1 0 0 0 0 - 47 50 1 0 0 0 0 - 50 51 2 0 0 0 0 - 50 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 51 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 54 57 2 0 0 0 0 - 46 48 1 0 0 0 0 - 55 57 1 0 0 0 0 -M RAD 1 52 2 -M END -> -ex_01 - -$$$$ - - -ISIS- 11090511452D - - 96104 0 0 0 0 0 0 0 0999 V2000 - 3.2482 -6.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9585 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5413 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2482 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6654 -6.8280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9585 -5.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8344 -6.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5413 -5.6004 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5516 -8.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3723 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8344 -7.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0792 -6.8280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3723 -5.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7895 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7895 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4964 -6.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4240 -4.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1999 -6.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1861 -5.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8964 -6.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8826 -5.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6068 -6.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5930 -5.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2964 -5.1797 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2440 -10.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9543 -10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5371 -10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2440 -11.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6612 -10.6072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9543 -9.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8302 -10.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5371 -9.3796 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5474 -11.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3681 -10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8302 -11.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0750 -10.6072 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3681 -9.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7853 -10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7853 -9.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4922 -10.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4198 -8.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1957 -10.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1819 -9.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8922 -10.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8784 -8.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6026 -10.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5888 -9.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2922 -8.9589 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2565 -2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9668 -2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5496 -2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2565 -3.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6737 -2.5322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9668 -1.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8427 -2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5496 -1.3046 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5599 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3806 -2.1219 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 1.8427 -3.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0875 -2.5322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3806 -1.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7978 -2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7978 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5047 -2.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4323 -0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2082 -2.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1944 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9047 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8909 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6151 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6013 -1.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3047 -0.8839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5940 1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3043 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8871 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5940 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0112 1.2887 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0 - 4.3043 2.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1802 1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8871 2.5163 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8974 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7181 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1802 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4250 1.2887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7181 2.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1353 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1353 2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8422 1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7698 3.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5457 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5319 2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2422 1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2284 2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9526 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9388 2.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6422 2.9370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 42 44 2 0 0 0 0 - 43 45 2 0 0 0 0 - 44 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 47 48 1 0 0 0 0 - 33 35 1 0 0 0 0 - 38 39 1 0 0 0 0 - 46 47 2 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 23 24 1 0 0 0 0 - 9 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 22 23 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 7 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 2 0 0 0 0 - 49 52 1 0 0 0 0 - 50 53 1 0 0 0 0 - 50 54 2 0 0 0 0 - 51 55 1 0 0 0 0 - 51 56 1 0 0 0 0 - 52 57 2 0 0 0 0 - 53 58 1 0 0 0 0 - 55 59 2 0 0 0 0 - 58 60 1 0 0 0 0 - 58 61 1 0 0 0 0 - 60 62 1 0 0 0 0 - 61 63 1 0 0 0 0 - 62 64 2 0 0 0 0 - 63 65 2 0 0 0 0 - 64 66 1 0 0 0 0 - 66 67 1 0 0 0 0 - 66 68 2 0 0 0 0 - 67 69 2 0 0 0 0 - 68 70 1 0 0 0 0 - 69 71 1 0 0 0 0 - 71 72 1 0 0 0 0 - 57 59 1 0 0 0 0 - 62 63 1 0 0 0 0 - 70 71 2 0 0 0 0 - 14 16 2 0 0 0 0 - 15 17 2 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 19 21 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 25 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 26 30 2 0 0 0 0 - 27 31 1 0 0 0 0 - 27 32 1 0 0 0 0 - 28 33 2 0 0 0 0 - 29 34 1 0 0 0 0 - 31 35 2 0 0 0 0 - 34 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 36 38 1 0 0 0 0 - 37 39 2 0 0 0 0 - 38 40 2 0 0 0 0 - 39 41 1 0 0 0 0 - 40 42 1 0 0 0 0 - 42 43 1 0 0 0 0 - 73 74 1 0 0 0 0 - 73 75 2 0 0 0 0 - 73 76 1 0 0 0 0 - 74 77 1 0 0 0 0 - 74 78 2 0 0 0 0 - 75 79 1 0 0 0 0 - 75 80 1 0 0 0 0 - 76 81 2 0 0 0 0 - 77 82 2 0 0 0 0 - 79 83 2 0 0 0 0 - 82 84 1 0 0 0 0 - 82 85 1 0 0 0 0 - 84 86 1 0 0 0 0 - 85 87 1 0 0 0 0 - 86 88 2 0 0 0 0 - 87 89 2 0 0 0 0 - 88 90 1 0 0 0 0 - 90 91 1 0 0 0 0 - 90 92 2 0 0 0 0 - 91 93 2 0 0 0 0 - 92 94 1 0 0 0 0 - 93 95 1 0 0 0 0 - 95 96 1 0 0 0 0 - 81 83 1 0 0 0 0 - 86 87 1 0 0 0 0 - 94 95 2 0 0 0 0 -M RAD 2 10 2 34 2 -M END -> -ex_02 - -$$$$ - - -ISIS- 11090512012D - - 16 16 0 0 0 0 0 0 0 0999 V2000 - 1.0917 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0875 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0625 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0583 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1042 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0792 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9667 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9042 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9000 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8750 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9208 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8708 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9167 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8917 -3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8458 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5 8 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 10 1 0 0 0 0 - 3 5 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 4 6 2 0 0 0 0 - 11 13 1 0 0 0 0 - 2 3 2 0 0 0 0 - 12 14 2 0 0 0 0 - 5 7 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 1 0 0 0 0 - 6 7 1 0 0 0 0 - 13 16 2 0 0 0 0 -M RAD 2 8 2 15 2 -M END -> -ex_03_on_taut_endpoint - -$$$$ - - -ISIS- 11090512092D - - 36 36 0 0 0 0 0 0 0 0999 V2000 - 0.2542 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2542 -9.1750 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0 - -0.7662 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7865 -9.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7865 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7662 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8125 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8125 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2750 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2708 -6.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4125 -7.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4083 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8333 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8333 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8537 -9.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8740 -9.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8740 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8537 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8083 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8083 -9.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8917 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8875 -6.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0292 -7.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0250 -8.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7708 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7708 -9.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7505 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7301 -9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7301 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7505 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7042 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7042 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7917 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7875 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9292 -7.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9250 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 4 8 1 0 0 0 0 - 13 19 1 0 0 0 0 - 14 20 1 0 0 0 0 - 1 9 1 0 0 0 0 - 17 21 2 0 0 0 0 - 1 6 2 0 0 0 0 - 21 22 1 0 0 0 0 - 9 10 2 0 0 0 0 - 21 23 1 0 0 0 0 - 1 2 1 0 0 0 0 - 23 24 1 0 0 0 0 - 9 11 1 0 0 0 0 - 2 3 2 0 0 0 0 - 11 12 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 25 30 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 31 1 0 0 0 0 - 5 7 1 0 0 0 0 - 28 32 1 0 0 0 0 - 25 33 1 0 0 0 0 - 13 18 2 0 0 0 0 - 33 34 2 0 0 0 0 - 13 14 1 0 0 0 0 - 33 35 1 0 0 0 0 - 14 15 2 0 0 0 0 - 35 36 1 0 0 0 0 -M RAD 2 22 2 25 2 -M END -> -ex_04_on_taut_endpoint - -$$$$ - - -ISIS- 11100519232D - - 52 52 0 0 0 0 0 0 0 0999 V2000 - 1.0917 0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0875 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0625 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0583 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1042 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0792 -3.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9667 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9042 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9000 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8750 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9208 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8708 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9167 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8917 -3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8458 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2542 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2542 -9.1750 0.0000 S 0 0 0 0 0 3 0 0 0 0 0 0 - -0.7662 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7865 -9.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7865 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7662 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8125 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8125 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2750 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2708 -6.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4125 -7.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4083 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8333 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8333 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8537 -9.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8740 -9.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8740 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8537 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8083 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8083 -9.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8917 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8875 -6.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0292 -7.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0250 -8.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7708 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7708 -9.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7505 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7301 -9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7301 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7505 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7042 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7042 -9.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7917 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7875 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9292 -7.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9250 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20 24 1 0 0 0 0 - 17 25 1 0 0 0 0 - 10 11 2 0 0 0 0 - 25 26 2 0 0 0 0 - 2 4 1 0 0 0 0 - 25 27 1 0 0 0 0 - 10 12 1 0 0 0 0 - 27 28 1 0 0 0 0 - 11 13 1 0 0 0 0 - 3 5 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 29 34 2 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 1 0 0 0 0 - 14 15 1 0 0 0 0 - 29 35 1 0 0 0 0 - 4 6 2 0 0 0 0 - 30 36 1 0 0 0 0 - 13 16 2 0 0 0 0 - 33 37 2 0 0 0 0 - 37 38 1 0 0 0 0 - 5 7 2 0 0 0 0 - 37 39 1 0 0 0 0 - 6 7 1 0 0 0 0 - 39 40 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 8 1 0 0 0 0 - 17 22 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 41 46 1 0 0 0 0 - 41 42 1 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 2 0 0 0 0 - 44 45 1 0 0 0 0 - 45 46 2 0 0 0 0 - 19 20 1 0 0 0 0 - 45 47 1 0 0 0 0 - 20 21 2 0 0 0 0 - 44 48 1 0 0 0 0 - 21 22 1 0 0 0 0 - 41 49 1 0 0 0 0 - 2 3 2 0 0 0 0 - 49 50 2 0 0 0 0 - 21 23 1 0 0 0 0 - 49 51 1 0 0 0 0 - 9 10 1 0 0 0 0 - 51 52 1 0 0 0 0 -M RAD 4 8 2 15 2 38 2 41 2 -M END -> -ex_05_on_taut_endpoint - -$$$$ - - ACD/Labs1019051108 - - 14 12 0 0 0 0 0 0 0 0 3 V2000 - 16.2756 -7.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8761 -8.2392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8874 -10.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6475 -11.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6475 -13.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7765 -11.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2850 -11.6995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.2850 -13.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0546 -11.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4985 -11.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3582 -11.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6995 -9.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6287 -8.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 11 1 0 0 0 0 -M CHG 1 7 1 -M ISO 2 7 15 14 13 -M END -> -ex1_iso_both - -$$$$ - - ACD/Labs1019051108 - - 14 12 0 0 0 0 0 0 0 0 3 V2000 - 15.8924 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4929 -7.9913 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.5042 -10.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2643 -11.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2643 -13.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3933 -11.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -11.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -13.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6714 -11.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3795 -11.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2392 -11.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -9.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5097 -7.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8028 -13.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 11 1 0 0 0 0 -M CHG 1 2 1 -M ISO 2 7 15 14 13 -M END -> -ex1_iso_one - -$$$$ - - ACD/Labs0412041315 - - 16 14 0 0 0 0 0 0 0 0 3 V2000 - 10.3244 -9.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7339 -7.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3231 -6.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3244 -6.6838 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.2549 -6.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5242 -7.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4534 -6.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6644 -7.4841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2136 -14.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0138 -12.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6838 -11.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1441 -11.8686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0833 -15.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7546 -16.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1121 -9.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -17.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 4 3 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 9 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 9 2 0 0 0 0 - 14 9 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 14 1 0 0 0 0 -M ISO 4 1 3 2 2 15 3 16 2 -M CHG 1 4 1 -M END -> -Example-Feature2 - -$$$$ - - ACD/Labs0412041318 - - 17 14 0 0 0 0 0 0 0 0 3 V2000 - 10.3244 -9.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7339 -7.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3231 -6.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3244 -6.6838 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.2549 -6.6838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5242 -7.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4534 -6.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6644 -7.4841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2136 -14.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0138 -12.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6838 -11.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1441 -11.8686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0833 -15.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7546 -16.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1121 -9.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -17.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -9.5805 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 5 4 3 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 9 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 9 2 0 0 0 0 - 14 9 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 14 1 0 0 0 0 -M ISO 5 1 3 2 2 15 3 16 2 17 3 -M CHG 2 4 1 17 1 -M END -> -Example-Feature3 - -$$$$ - - ACD/Labs0412041454 - - 21 12 0 0 0 0 0 0 0 0 4 V2000 - 6.3908 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -5.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5937 -7.8561 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7834 -7.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2249 -10.5386 0.0000 Co 0 0 0 0 0 1 0 0 0 0 0 0 - 13.0408 -4.5310 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9118 -4.5310 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 15.1823 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5831 -6.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -8.5097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.8266 -7.6081 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 11.7108 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -16.7715 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -16.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -18.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -17.3013 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.5110 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 16 20 1 0 0 0 0 - 21 20 1 0 0 0 0 -A 1 -Co -M CHG 6 6 1 7 -1 11 -1 12 1 15 -1 20 1 -M END -> -Example-Feature4 - -$$$$ - - -ISIS- 01090218202D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - 3.1142 -1.7138 0.0000 C -1 0 3 0 0 0 0 0 0 0 0 0 - 5.5505 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -4.5270 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 - 8.3637 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9953 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 3.1588 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 0.7225 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 -6.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 -6.9632 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -9.3995 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 6.8417 -9.4250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9250 3.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 3 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 11 12 1 0 0 0 0 - 7 13 1 0 0 0 0 -A 5 -OT -M ISO 8 1 11 2 12 3 13 4 12 6 12 7 17 8 17 9 12 -M ISO 3 10 17 11 17 13 1 -M END -> -example-iso - -$$$$ - - -ISIS- 12110318422D - - 28 34 0 0 0 0 0 0 0 0999 V2000 - 1.6042 -2.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6042 -3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3162 -4.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.0282 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0282 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3162 -2.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1792 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1792 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8912 -4.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8912 -2.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8833 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3083 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8833 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3083 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8750 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8750 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5870 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2990 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2990 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5870 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4500 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4500 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1620 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1620 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1542 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5792 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1542 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5792 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9 13 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 14 1 0 0 0 0 - 13 14 1 0 0 0 0 - 11 12 1 0 0 0 0 - 15 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 10 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 21 22 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 2 1 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 16 2 0 0 0 0 - 15 24 2 0 0 0 0 - 10 11 1 0 0 0 0 - 24 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 20 26 1 0 0 0 0 - 6 12 1 0 0 0 0 - 23 27 1 0 0 0 0 - 4 5 1 0 0 0 0 - 17 28 1 0 0 0 0 - 27 28 2 0 0 0 0 - 25 26 2 0 0 0 0 -M END -> -example.000 - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -example.001.001 - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -example0 - -$$$$ - - -ISIS- 01090216442D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.1142 -1.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5505 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -3.9145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.3637 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9953 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8417 -8.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 3 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 11 12 1 0 0 0 0 -M END -> -example4 - -$$$$ - - -ISIS- 11040209222D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 1.9292 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9917 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9875 -1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9875 -3.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0542 -2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9250 -1.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9250 -3.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8667 -2.7167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 8 1 0 0 0 0 -M END -> -expl_H - -$$$$ - - -ISIS- 06120311212D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 0.6940 2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1639 2.0437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.4859 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6339 1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8420 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5869 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2684 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6561 1.3390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 2 0 0 0 0 - 6 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 -M CHG 2 2 1 8 -1 -M END -> -Explicit_H - -$$$$ -cay24.17.g6:86 -Readg2MOL: at<1000 bonds<1000 val<21 -at=24 bonds=204 val=17 - 24204 - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 0.0000 0.0000 0.0000 C - 1 2 1 - 1 3 1 - 1 4 1 - 1 5 1 - 1 6 1 - 1 7 1 - 1 8 1 - 1 9 1 - 1 10 1 - 1 11 1 - 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10190517242D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 5.8433 -4.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8433 -6.5017 0.0000 S 0 2 3 0 0 0 0 0 0 0 0 0 - 7.7030 -6.5017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.9835 -6.5017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8433 -8.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 -M CHG 3 2 2 3 -1 4 -1 -M END -> -Feature_05n_1 - -$$$$ - - -ISIS- 10190517252D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 5.7808 -4.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7808 -6.5017 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - 7.6405 -6.5017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.9210 -6.5017 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.7808 -8.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 -M CHG 3 2 1 3 -1 4 -1 -M END -> -Feature_05n_2 - -$$$$ - - -ISIS- 10190517302D - - 24 22 0 0 0 0 0 0 0 0999 V2000 - -0.4972 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2100 -0.8735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0636 -1.9437 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.9172 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7709 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3564 -1.9437 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -2.3508 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6245 -0.8735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.6245 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4781 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2044 -0.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9928 2.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7114 -5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9959 -5.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8495 -6.3394 0.0000 Si 0 3 0 0 0 0 0 0 0 0 0 0 - 6.7031 -5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5567 -6.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1422 -6.5987 0.0000 Si 0 5 0 0 0 0 0 0 0 0 0 0 - -2.5650 -6.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4103 -5.2692 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4103 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2639 -6.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4186 -5.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7223 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 9 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 7 1 2 0 0 0 0 - 8 5 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 14 2 0 0 0 0 - 13 18 1 0 0 0 0 - 19 13 2 0 0 0 0 - 20 17 2 0 0 0 0 - 21 20 1 0 0 0 0 - 22 20 1 0 0 0 0 - 23 19 1 0 0 0 0 - 24 21 1 0 0 0 0 -M CHG 6 3 1 6 -1 8 1 15 1 18 -1 20 1 -M END -> -Feature_06n - -$$$$ - - -ISIS- 10190517332D - - 4 3 0 0 1 0 0 0 0 0999 V2000 - 198.60 -238.80 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 883.85 -238.80 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -144.24 354.90 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -144.24 -833.33 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 1 3 1 1 0 0 0 - 4 1 1 0 0 0 0 -M END -> -Feature_07s - -$$$$ - - -ISIS- 10190514422D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 1.4917 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0750 -3.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8708 -3.6458 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8583 -4.6583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 4 0 0 0 - 1 2 1 0 0 0 0 - 2 4 1 0 0 0 0 -M END -> -Feature_09a.000 - -$$$$ - - -ISIS- 10200509052D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 2.8234 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7501 -2.0435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.5254 -2.0652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.9955 -3.1841 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3795 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5601 -3.0574 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 1 0 0 0 - 2 3 1 4 0 0 0 - 3 6 1 0 0 0 0 -M END -> -Feature_09a - -$$$$ - - ACD/Labs1019051340 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 32.0639 -13.0032 20.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 - 56.8007 -30.5221 53.8664 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5807 -0.5902 32.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0881 -43.5359 -3.9870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 1 3 1 0 0 0 0 - 4 1 1 0 0 0 0 -M END -> -Feature_6n2 - -$$$$ - - ACD/Labs1019051341 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 7.1054 -6.8166 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1732 -7.5728 2.3250 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7465 -6.2808 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7612 -8.1345 -0.1721 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 1 3 1 0 0 0 0 - 4 1 1 0 0 0 0 -M END -> -Feature_6n2a - -$$$$ - - -ISIS- 06130517282D - - 5 5 0 0 0 0 0 0 0 0999 V2000 - 5.4917 -6.3500 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 5.7417 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5667 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8250 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1583 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 1 0 0 0 0 - 3 4 2 0 0 0 0 -M ISO 1 1 13 -M END -> -Feature_simplest2 - -$$$$ - - ACD/Labs1008041151 - - 16 14 0 0 0 0 0 0 0 0 5 V2000 - 8.7681 -6.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8432 -8.1133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9933 -8.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0684 -9.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0684 -6.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7681 -9.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -10.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1383 -6.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2133 -8.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3635 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4386 -9.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4386 -6.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1382 -9.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0320 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 3 5 1 1 0 0 0 - 6 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 6 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 11 13 1 1 0 0 0 - 14 10 1 0 0 0 0 - 9 10 1 0 0 0 0 - 15 12 1 0 0 0 0 - 16 14 2 0 0 0 0 -A 7 -D -A 15 -D -M END -> -Feature1 - -$$$$ - - ACD/Labs0513041102 - - 10 9 0 0 0 0 0 0 0 0 3 V2000 - 15.8924 -17.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9111 -16.7490 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.3826 -15.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7126 -17.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9024 -15.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7026 -13.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3031 -17.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3826 -13.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5116 -12.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2424 -12.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 5 1 0 0 0 0 - 1 7 1 0 0 0 0 - 8 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 10 8 1 0 0 0 0 -M ISO 1 1 2 -M CHG 1 2 -1 -M END -> -Feature2.000 - -$$$$ - - ACD/Labs0602051638 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 7.7326 -4.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4167 -7.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7326 -9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7850 -7.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4691 -9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8374 -9.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5215 -7.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5215 -12.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 -M ISO 1 1 14 -M END -> -Feature2 - -$$$$ - - ACD/Labs0602051651 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 6.4400 -4.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4805 -6.1259 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 6.4400 -7.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5615 -6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6020 -4.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6020 -7.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 -M ISO 1 1 14 -M END -> -Feature3 - -$$$$ - - ACD/Labs0518041916 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 23.1623 -5.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8323 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 1 5 1 0 0 0 0 -M ISO 1 1 2 -M END -> -Feature3a - -$$$$ - - ACD/Labs0518041808 - - 21 20 0 0 0 0 0 0 0 0 3 V2000 - 18.2481 -10.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2668 -10.6513 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.7383 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0683 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2581 -9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0583 -7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6588 -11.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7383 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8673 -6.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5981 -6.1315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -14.1115 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -17.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -17.7633 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0620 -19.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3920 -17.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -18.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -21.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9825 -16.9631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0620 -21.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -22.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -22.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 5 1 0 0 0 0 - 1 7 1 0 0 0 0 - 8 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 10 8 1 0 0 0 0 - 11 4 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 - 12 18 1 0 0 0 0 - 19 14 1 0 0 0 0 - 19 20 1 6 0 0 0 - 21 19 1 0 0 0 0 - 11 15 1 0 0 0 0 -M ISO 2 1 2 12 2 -M CHG 2 2 -1 13 -1 -M END -> -Feature3b - -$$$$ - - -ISIS- 09020311472D - - 11 20 0 0 0 0 0 0 0 0999 V2000 - -3.1180 -22.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1570 -17.3374 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - -3.6747 -20.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3198 -22.0273 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - -0.6322 -20.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1542 -19.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5193 -14.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0760 -12.5127 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - -3.0106 -12.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5575 -14.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0314 -15.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 -M CHG 3 2 2 4 -1 8 -1 -M END -> -Ferrocene-connected - -$$$$ - - -ISIS- 09020311452D - - 11 20 0 0 0 0 0 0 0 0999 V2000 - -3.1180 -22.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1570 -17.3374 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - -3.6747 -20.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3198 -22.0273 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - -0.6322 -20.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1542 -19.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5193 -14.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0760 -12.5127 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - -3.0106 -12.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5575 -14.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0314 -15.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 -A 6 -CH -M CHG 3 2 2 4 -1 8 -1 -M END -> -Ferrocene-connected2.000 - -$$$$ - - ACD/Labs0726051701 - - 11 20 0 0 0 0 0 0 0 0 18 V2000 - 4.3830 -15.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4661 -9.9955 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 3.7555 -13.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4098 -15.2817 0.0000 C 0 5 0 0 0 5 0 0 0 0 0 0 - 7.1848 -13.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4693 -12.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3120 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6845 -4.5575 0.0000 C 0 5 0 0 0 5 0 0 0 0 0 0 - 4.5041 -4.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8876 -6.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6077 -7.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 -A 1 -CH -M CHG 3 2 2 4 -1 8 -1 -A 3 -CH -A 5 -CH -A 6 -CH -A 7 -CH -A 9 -CH -A 10 -CH -A 11 -CH -M END -> -Ferrocene-connected2 - -$$$$ - - -ISIS- 09230408282D - - 11 20 0 0 0 0 0 0 0 0999 V2000 - 7.8987 -7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8596 -2.4082 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 7.3420 -5.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6969 -7.0982 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 10.3844 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8625 -4.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4974 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9406 2.4165 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 8.0061 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4591 0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9853 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 -A 1 -CH -A 3 -CH -A 4 -CH- -A 5 -CH -A 6 -CH -A 7 -CH -A 8 -CH- -A 9 -CH -A 10 -CH -A 11 -CH -M CHG 3 2 2 4 -1 8 -1 -M END -> -Ferrocene-connected3 - -$$$$ - - ACD/Labs0726051703 - - 21 30 0 0 0 0 0 0 0 0 3 V2000 - 11.1683 -20.0009 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.2514 -14.7069 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 10.5408 -17.9864 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 13.1951 -19.9930 0.0000 C 0 5 0 0 0 5 0 0 0 0 0 0 - 13.9700 -17.9734 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.2546 -16.7335 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 14.0973 -11.2833 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 13.4698 -9.2689 0.0000 C 0 5 0 0 0 5 0 0 0 0 0 0 - 11.2893 -9.2762 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.6729 -11.2962 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 12.3930 -12.5362 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 14.6413 -8.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -8.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -11.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -14.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.4515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -17.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -14.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -18.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -21.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -21.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 8 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 10 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 7 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 6 1 0 0 0 0 - 19 5 1 0 0 0 0 - 20 4 1 0 0 0 0 - 21 1 1 0 0 0 0 -M CHG 8 1 -1 2 2 3 -1 4 -1 5 -1 6 -1 7 -1 8 -1 -M CHG 3 9 -1 10 -1 11 -1 -M END -> -Ferrocene-connected4 - -$$$$ - - ACD/Labs0726051705 - - 21 30 0 0 0 0 0 0 0 0 2 V2000 - 17.5478 -18.3102 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 18.6309 -13.0162 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9203 -16.2957 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 19.5746 -18.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3495 -16.2827 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 18.6341 -15.0429 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 20.4768 -9.5926 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 19.8493 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6688 -7.5856 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.0523 -9.6056 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 18.7725 -10.8455 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 21.0208 -6.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2305 -6.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9005 -9.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4910 -12.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8918 -9.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9005 -16.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7603 -12.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6213 -16.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0208 -20.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7008 -19.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 11 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 12 8 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 10 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 7 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 6 1 0 0 0 0 - 19 5 1 0 0 0 0 - 20 4 1 0 0 0 0 - 21 1 1 0 0 0 0 -M CHG 8 1 -1 3 -1 5 -1 6 -1 7 -1 9 -1 10 -1 11 -1 -M END -> -Ferrocene-connected5 - -$$$$ - - ACD/Labs0726051705 - - 21 30 0 0 0 0 0 0 0 0 1 V2000 - 23.3186 -16.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4017 -11.3593 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6911 -14.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3454 -16.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1203 -14.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4049 -13.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2476 -7.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6201 -5.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4397 -5.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8232 -7.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5433 -9.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7916 -4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0014 -4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6714 -7.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.2619 -11.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6626 -8.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6714 -14.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5311 -11.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3921 -14.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7916 -18.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4716 -17.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 8 1 0 0 0 0 - 13 9 1 0 0 0 0 - 14 10 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 7 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 6 1 0 0 0 0 - 19 5 1 0 0 0 0 - 20 4 1 0 0 0 0 - 21 1 1 0 0 0 0 -M END -> -Ferrocene-connected6 - -$$$$ - - -ISIS- 09020311462D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - 2.8112 -21.9427 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 2.2545 -20.1553 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 4.6094 -21.9357 0.0000 C 0 5 0 0 0 2 0 0 0 0 0 0 - 5.2969 -20.1438 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 3.7750 -19.0438 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 5.4099 -14.2083 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 4.8531 -12.4210 0.0000 C 0 5 0 0 0 2 0 0 0 0 0 0 - 2.9186 -12.4275 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 2.3716 -14.2197 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 3.8978 -15.3199 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 3.7721 -17.2457 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 6 10 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 2 5 1 0 0 0 0 -M CHG 3 3 -1 7 -1 11 2 -M END -> -Ferrocene-disconnected - -$$$$ - - ACD/Labs0726051701 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 4.0101 -28.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3826 -26.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0369 -28.6587 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.8119 -26.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0964 -25.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9391 -19.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3116 -17.9345 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.1312 -17.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5147 -19.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2348 -21.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0932 -23.3725 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 6 10 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 -M CHG 3 3 -1 7 -1 11 2 -M END -> -Ferrocene-disconnected2 - -$$$$ - - ACD/Labs0726051718 - - 21 20 0 0 0 0 0 0 0 0 3 V2000 - 16.7701 -32.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1425 -30.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7969 -32.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5718 -30.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8564 -29.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1228 -30.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0533 -27.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8436 -30.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2431 -34.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9231 -33.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6991 -23.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0716 -21.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8911 -21.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2746 -23.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9948 -25.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2431 -20.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4528 -20.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1228 -23.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1836 -26.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1141 -24.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -27.4228 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 3 1 0 0 0 0 - 10 1 1 0 0 0 0 - 11 15 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 12 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 14 1 0 0 0 0 - 19 15 1 0 0 0 0 - 20 11 1 0 0 0 0 -M RAD 8 1 2 2 2 3 2 4 2 5 2 11 2 12 2 13 2 -M RAD 2 14 2 15 2 -M END -> -Ferrocene-disconnected3 - -$$$$ - - ACD/Labs0726051719 - - 11 10 0 0 0 0 0 0 0 0 3 V2000 - 5.2509 -31.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6234 -29.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2777 -31.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0526 -29.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3372 -28.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1799 -23.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5524 -21.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3720 -21.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7555 -23.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4756 -24.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3231 -26.6789 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 -M RAD 8 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 -M RAD 2 9 2 10 2 -M END -> -Ferrocene-disconnected4 - -$$$$ - - ACD/Labs0726051720 - - 11 10 0 0 0 0 0 0 0 0 3 V2000 - 5.2509 -31.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6234 -29.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2777 -31.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0526 -29.9209 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3372 -28.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1799 -23.2308 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.5524 -21.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3720 -21.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7555 -23.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4756 -24.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3231 -26.6789 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 -M RAD 8 1 2 2 2 3 2 5 2 7 2 8 2 9 2 10 2 -M CHG 3 4 -1 6 -1 11 2 -M END -> -Ferrocene-disconnected5 - -$$$$ - - ACD/Labs1027051610 - - 11 19 0 0 0 0 0 0 0 0 1 V2000 - 7.1121 -12.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5016 -11.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9024 -11.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7721 -14.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9024 -13.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -8.5210 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 1 11 1 0 0 0 0 - 2 11 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 11 1 0 0 0 0 - 5 11 1 0 0 0 0 -M END -> -Ferrocene.000 - -$$$$ - - -ISIS- 10140308352D - - 11 20 0 0 0 0 0 0 0 0999 V2000 - 5.0379 -6.6620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.2042 -7.5292 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6276 -6.1706 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0379 -8.2600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.6276 -8.8753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.6103 -7.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.9005 -8.9950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.4901 -8.5036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.4901 -6.7859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.9005 -6.2987 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.9177 -7.6448 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 -M END -> -Ferrocene.001 - -$$$$ - - -ISIS- 09120311422D - - 12 21 0 0 0 0 0 0 0 0999 V2000 - 1.0833 -4.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9958 -4.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7083 -4.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1208 -5.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2958 -5.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.4667 -0.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3792 -0.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.0917 -0.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5042 -1.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6792 -1.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7083 -2.2500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8875 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 5 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 6 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 9 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 11 1 0 0 0 0 - 6 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 1 11 1 0 0 0 0 - 2 11 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 11 1 0 0 0 0 - 5 11 1 0 0 0 0 - 2 3 1 0 0 0 0 - 8 12 1 0 0 0 0 -M END -> -Ferrocene - -$$$$ - - -ISIS- 09120311562D - - 14 23 0 0 0 0 0 0 0 0999 V2000 - 2.3333 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0958 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0833 -4.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9958 -4.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7083 -4.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1208 -5.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2958 -5.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.4667 -0.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3792 -0.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.0917 -0.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5042 -1.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6792 -1.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7083 -2.2500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8875 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 10 1 0 0 0 0 - 5 6 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 12 1 0 0 0 0 - 3 4 1 0 0 0 0 - 11 13 1 0 0 0 0 - 10 13 1 0 0 0 0 - 9 13 1 0 0 0 0 - 8 13 1 0 0 0 0 - 12 13 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 13 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 13 1 0 0 0 0 - 3 7 1 0 0 0 0 - 10 14 1 0 0 0 0 - 2 5 1 0 0 0 0 -M END -> -Ferrocene2 - -$$$$ - -376 - - 22 25 0 0 0 0 0 0 0 0999 V2000 - 2.7083 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4583 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2708 -2.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9083 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2583 -4.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5458 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6833 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5417 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8958 -4.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1917 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9583 -0.9542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6167 -3.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8958 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6208 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1292 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4083 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2417 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8833 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2333 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9292 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4042 -2.7708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4167 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 2 2 0 0 0 0 - 10 7 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 6 2 0 0 0 0 - 14 4 2 0 0 0 0 - 15 11 1 0 0 0 0 - 16 11 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 8 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 10 2 0 0 0 0 - 21 17 1 0 0 0 0 - 22 19 1 0 0 0 0 - 8 6 1 0 0 0 0 - 14 12 1 0 0 0 0 - 19 17 2 0 0 0 0 - 15 16 1 0 0 0 0 -M END -> -File1a - -$$$$ - -2318 - - 22 25 0 0 0 0 0 0 0 0999 V2000 - 1.9833 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5833 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6125 -2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9250 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6375 -2.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0458 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0583 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9500 -2.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6625 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1458 -0.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5125 -2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5458 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3708 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7375 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0125 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5125 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1083 -0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5000 -3.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5250 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 2 2 0 0 0 0 - 10 8 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 7 2 0 0 0 0 - 14 4 2 0 0 0 0 - 15 11 1 0 0 0 0 - 16 11 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 6 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 10 2 0 0 0 0 - 21 17 1 0 0 0 0 - 22 19 1 0 0 0 0 - 7 6 1 0 0 0 0 - 14 12 1 0 0 0 0 - 17 19 2 0 0 0 0 - 16 15 1 0 0 0 0 -M END -> -File1b - -$$$$ - -190076 - - 22 25 0 0 0 0 0 0 0 0999 V2000 - 0.4625 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4750 -4.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0750 -3.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0750 -4.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5667 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1250 -4.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5583 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5583 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3125 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7208 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1792 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1333 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3333 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1333 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7208 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8833 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4792 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4708 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0042 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6250 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 1 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 4 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 6 2 0 0 0 0 - 13 8 2 0 0 0 0 - 14 10 2 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1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6208 0.4958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2125 -0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3917 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9833 0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9833 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4417 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6083 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1875 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5292 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0833 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2208 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5250 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9333 -1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7542 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1625 -0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1625 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7042 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5375 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9583 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6750 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0083 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3125 -5.2708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7208 -6.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5417 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4917 -5.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3250 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7458 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4625 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8917 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5875 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1792 -7.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3583 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4083 -6.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4250 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1542 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5625 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 8 1 0 0 0 0 - 14 19 1 0 0 0 0 - 2 3 1 0 0 0 0 - 19 20 2 0 0 0 0 - 8 9 1 0 0 0 0 - 21 20 1 0 0 0 0 - 20 22 1 0 0 0 0 - 10 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 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0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4136 -3.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4654 -2.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8292 -4.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4464 -4.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4679 -4.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4941 -4.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5156 -4.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4637 -2.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3458 -4.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8244 -7.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8030 -6.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7767 -7.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7553 -6.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8071 -5.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1708 -7.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1047 -7.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1262 -6.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1524 -7.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1739 -6.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1221 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END -> -Fix_Bond_02 - -$$$$ - - -ISIS- 11090511472D - - 46 39 0 0 0 0 0 0 0 0999 V2000 - -2.6583 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4792 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3000 0.0333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5333 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1375 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3167 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4958 0.4083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3292 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3292 -0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4708 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2917 -4.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1125 -4.7125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7208 -3.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7208 -5.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3250 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5042 -4.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6833 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0 0 0 - 3.1458 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3250 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5042 -8.8750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3375 -8.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3375 -9.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7458 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3333 -10.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5125 -10.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20 22 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 23 24 1 0 0 0 0 - 8 10 2 0 0 0 0 - 24 25 2 0 0 0 0 - 25 26 1 0 0 0 0 - 2 3 2 0 0 0 0 - 25 27 1 0 0 0 0 - 11 12 1 0 0 0 0 - 26 28 1 0 0 0 0 - 27 29 2 0 0 0 0 - 12 13 2 0 0 0 0 - 29 30 1 0 0 0 0 - 3 4 1 0 0 0 0 - 13 14 1 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 13 15 1 0 0 0 0 - 33 34 1 0 0 0 0 - 3 5 1 0 0 0 0 - 33 35 2 0 0 0 0 - 14 16 1 0 0 0 0 - 34 36 1 0 0 0 0 - 35 37 1 0 0 0 0 - 37 38 2 0 0 0 0 - 17 18 1 0 0 0 0 - 6 7 1 0 0 0 0 - 39 40 1 0 0 0 0 - 18 19 1 0 0 0 0 - 40 41 2 0 0 0 0 - 41 42 1 0 0 0 0 - 19 20 1 0 0 0 0 - 41 43 1 0 0 0 0 - 7 8 1 0 0 0 0 - 42 44 1 0 0 0 0 - 19 21 2 0 0 0 0 - 43 45 1 0 0 0 0 - 45 46 2 0 0 0 0 -M END -> -Fix_Bond_03 - -$$$$ - - -ISIS- 11090511482D - - 64 60 0 0 0 0 0 0 0 0999 V2000 - 3.3592 -1.2408 0.0000 N 0 0 3 0 0 4 0 0 0 0 0 0 - 1.6971 -2.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8764 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8626 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0109 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5178 -2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7143 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4109 -3.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6350 0.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5247 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9178 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6615 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7753 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6615 -3.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0408 -0.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1581 1.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6759 -6.9866 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 1.0138 -8.0039 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1931 -5.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1793 -6.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3276 -8.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1655 -8.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0310 -6.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7276 -9.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9517 -4.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8414 -7.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2345 -9.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3448 -8.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4586 -6.6108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3448 -8.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7241 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8414 -4.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0634 -8.0074 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 12.4013 -9.0247 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 13.5806 -6.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5668 -7.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7151 -9.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2220 -9.7040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4185 -7.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1151 -10.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3392 -5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2289 -8.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6220 -10.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0427 -9.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9289 -7.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0427 -9.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6634 -7.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5461 -5.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8551 -0.9449 0.0000 N 0 0 3 0 0 4 0 0 0 0 0 0 - 11.1930 -1.9622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3723 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3585 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5068 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0137 -2.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2102 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9068 -3.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1309 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0206 -1.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4137 -3.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8344 -1.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7206 -0.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8344 -2.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4551 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3378 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29 31 1 0 0 0 0 - 31 32 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 2 0 0 0 0 - 2 8 2 0 0 0 0 - 3 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 35 1 0 0 0 0 - 33 36 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 38 1 0 0 0 0 - 34 39 2 0 0 0 0 - 34 40 2 0 0 0 0 - 35 41 1 0 0 0 0 - 36 42 1 0 0 0 0 - 37 43 1 0 0 0 0 - 38 44 2 0 0 0 0 - 44 45 1 0 0 0 0 - 44 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 47 48 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 18 22 1 0 0 0 0 - 18 23 2 0 0 0 0 - 18 24 2 0 0 0 0 - 19 25 1 0 0 0 0 - 20 26 1 0 0 0 0 - 21 27 1 0 0 0 0 - 22 28 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 2 0 0 0 0 - 49 50 2 0 0 0 0 - 49 51 1 0 0 0 0 - 49 52 1 0 0 0 0 - 49 53 1 0 0 0 0 - 50 54 1 0 0 0 0 - 50 55 2 0 0 0 0 - 50 56 2 0 0 0 0 - 51 57 1 0 0 0 0 - 52 58 1 0 0 0 0 - 53 59 1 0 0 0 0 - 54 60 2 0 0 0 0 - 60 61 1 0 0 0 0 - 60 62 1 0 0 0 0 - 61 63 1 0 0 0 0 - 63 64 1 0 0 0 0 -M END -> -Fix_Bond_04 - -$$$$ - - -ISIS- 11090511492D - - 54 57 0 0 0 0 0 0 0 0999 V2000 - 2.6241 -0.8995 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9379 -2.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0241 0.1419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0379 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4655 -0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0793 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8448 0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8448 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3552 -3.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9103 -1.5374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2552 -0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4724 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7483 -4.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3276 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8897 -5.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4690 -3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7552 -4.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8586 -4.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1241 -6.6453 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4379 -7.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5241 -5.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5379 -7.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9655 -5.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5793 -8.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3448 -5.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3448 -7.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8552 -9.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4103 -7.2832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2448 -6.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9724 -9.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2483 -10.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8276 -8.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3897 -11.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9690 -9.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2552 -10.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3586 -10.5694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3699 -12.8453 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6837 -13.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7699 -11.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7837 -13.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2113 -12.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8251 -14.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4094 -11.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4094 -13.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1010 -15.4418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6561 -13.4832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9990 -12.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2182 -15.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4941 -16.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0734 -14.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6355 -17.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2148 -15.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5010 -16.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6044 -16.7694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 23 2 0 0 0 0 - 20 24 1 0 0 0 0 - 21 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 24 27 2 0 0 0 0 - 24 28 1 0 0 0 0 - 25 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 32 34 2 0 0 0 0 - 33 35 2 0 0 0 0 - 35 36 1 0 0 0 0 - 26 29 1 0 0 0 0 - 34 35 1 0 0 0 0 - 15 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 8 11 1 0 0 0 0 - 16 17 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 37 38 2 0 0 0 0 - 37 39 1 0 0 0 0 - 37 40 1 0 0 0 0 - 37 41 1 0 0 0 0 - 38 42 1 0 0 0 0 - 39 43 1 0 0 0 0 - 40 44 1 0 0 0 0 - 42 45 2 0 0 0 0 - 42 46 1 0 0 0 0 - 43 47 1 0 0 0 0 - 45 48 1 0 0 0 0 - 48 49 2 0 0 0 0 - 48 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 50 52 2 0 0 0 0 - 51 53 2 0 0 0 0 - 53 54 1 0 0 0 0 - 44 47 1 0 0 0 0 - 52 53 1 0 0 0 0 -M END -> -Fix_Bond_05 - -$$$$ - - ACD/Labs1114050947 - - 20 18 0 0 0 0 0 0 0 0 1 V2000 - 7.7905 -3.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7905 -5.7429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7257 -6.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6609 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6609 -3.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5961 -6.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8553 -6.9350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9201 -5.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9201 -3.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9849 -6.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3835 -3.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3835 -5.6302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3187 -6.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2539 -5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2539 -3.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1891 -6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4483 -6.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5131 -5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5131 -3.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.5779 -6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 2 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 8 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 14 1 0 0 0 0 - 17 12 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 18 1 0 0 0 0 -M END -> -Fix_Bond_06 - -$$$$ - - -ISIS- 11090511392D - - 80 88 0 0 0 0 0 0 0 0999 V2000 - -2.3355 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5734 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9872 -1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4975 -2.1591 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - -0.9320 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3975 -2.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5492 -1.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0630 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2458 -2.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3561 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8734 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6458 -2.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2975 -1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4424 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9044 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3852 -1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1837 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1749 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5286 -0.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9079 -3.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9163 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1714 -3.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1941 -3.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4941 -3.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4044 -4.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3527 -3.7694 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - -0.1837 -4.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2596 -3.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8355 -4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1424 -4.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1872 -4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7596 -4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5611 -4.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4251 -4.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9044 -5.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6906 -4.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6837 -5.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7921 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5975 -5.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3044 -6.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0770 -1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8391 -1.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4253 -1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9150 -2.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4805 -1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0150 -2.5203 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8633 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3495 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1667 -2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0564 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5391 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7667 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1150 -1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9701 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5081 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7977 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2288 -0.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5874 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8839 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5046 -3.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3288 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5839 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2184 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9184 -4.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0081 -4.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0598 -4.1444 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 7.2288 -4.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1529 -4.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5770 -5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2701 -4.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2253 -4.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6529 -5.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9736 -4.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9874 -4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5081 -6.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7219 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7288 -6.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2046 -5.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8150 -6.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1081 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37 40 1 0 0 0 0 - 7 9 1 0 0 0 0 - 10 12 1 0 0 0 0 - 29 31 1 0 0 0 0 - 31 34 2 0 0 0 0 - 32 34 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 5 10 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 13 19 1 0 0 0 0 - 15 20 2 0 0 0 0 - 16 21 1 0 0 0 0 - 18 22 1 0 0 0 0 - 20 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 25 1 0 0 0 0 - 23 26 2 0 0 0 0 - 24 27 1 0 0 0 0 - 24 28 1 0 0 0 0 - 25 29 2 0 0 0 0 - 25 30 1 0 0 0 0 - 26 31 1 0 0 0 0 - 27 32 2 0 0 0 0 - 27 33 1 0 0 0 0 - 28 34 1 0 0 0 0 - 29 35 1 0 0 0 0 - 30 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 33 38 1 0 0 0 0 - 35 39 1 0 0 0 0 - 41 42 1 0 0 0 0 - 41 43 2 0 0 0 0 - 41 44 1 0 0 0 0 - 42 45 1 0 0 0 0 - 42 46 2 0 0 0 0 - 43 47 1 0 0 0 0 - 43 48 1 0 0 0 0 - 44 49 1 0 0 0 0 - 45 50 2 0 0 0 0 - 45 51 1 0 0 0 0 - 46 52 1 0 0 0 0 - 47 53 1 0 0 0 0 - 48 54 1 0 0 0 0 - 49 55 1 0 0 0 0 - 50 56 1 0 0 0 0 - 51 57 1 0 0 0 0 - 52 58 2 0 0 0 0 - 53 59 1 0 0 0 0 - 55 60 2 0 0 0 0 - 56 61 1 0 0 0 0 - 58 62 1 0 0 0 0 - 60 63 1 0 0 0 0 - 62 64 2 0 0 0 0 - 63 65 1 0 0 0 0 - 63 66 2 0 0 0 0 - 64 67 1 0 0 0 0 - 64 68 1 0 0 0 0 - 65 69 2 0 0 0 0 - 65 70 1 0 0 0 0 - 66 71 1 0 0 0 0 - 67 72 2 0 0 0 0 - 67 73 1 0 0 0 0 - 68 74 1 0 0 0 0 - 69 75 1 0 0 0 0 - 70 76 1 0 0 0 0 - 72 77 1 0 0 0 0 - 73 78 1 0 0 0 0 - 75 79 1 0 0 0 0 - 77 80 1 0 0 0 0 - 47 49 2 0 0 0 0 - 50 52 1 0 0 0 0 - 69 71 1 0 0 0 0 - 71 74 2 0 0 0 0 - 72 74 1 0 0 0 0 -M CHG 4 4 1 26 1 46 1 66 1 -M END -> -Fix_Bond_Charge_01 - -$$$$ - - ACD/Labs1115050846 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 11.9445 -20.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8849 -22.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7658 -22.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9444 -23.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0635 -23.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1231 -25.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.0635 -27.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2422 -25.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7063 -23.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5872 -23.8622 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.5276 -22.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5276 -25.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 3 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 -M CHG 2 6 1 10 1 -M END -> -Fix_NV_01 - -$$$$ - - ACD/Labs1030032116 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 7.1972 -10.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8157 -10.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1249 -13.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7433 -13.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0526 -10.8246 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 15.0526 -15.3598 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.6710 -10.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 -M CHG 2 5 1 6 -1 -M END -> -fix_odd_charges - -$$$$ - - ACD/Labs1115051759 - - 7 6 0 0 0 0 0 0 0 0 1 V2000 - 9.2899 -24.2549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9599 -24.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9549 -23.1031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9549 -25.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2849 -25.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2204 -24.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2949 -25.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 2 1 0 0 0 0 -M END -> -Fix_SNNN_02 - -$$$$ - - ACD/Labs0204050851 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -9.5805 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3200 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -10.9218 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 16.5123 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 -M CHG 2 2 1 7 -1 -M END -> -fixedH_preproc - -$$$$ - - ACD/Labs0214061052 - - 54 48 0 0 0 0 0 0 0 0 2 V2000 - 4.2718 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2718 -6.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4615 -5.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.1923 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9925 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8998 -9.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9593 -11.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8998 -12.6350 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.0896 -11.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -12.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8203 -9.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6206 -13.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2098 -11.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0871 -3.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1466 -5.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0871 -7.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2769 -5.7483 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 21.3364 -7.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2669 -6.8078 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 24.0076 -4.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8079 -8.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3971 -6.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7152 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7747 -11.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7152 -13.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9049 -11.7333 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.9644 -13.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8949 -12.7928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6357 -10.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4359 -14.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0252 -12.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0464 -15.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1058 -17.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0464 -18.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2361 -17.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2956 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2261 -18.1466 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.9669 -15.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7671 -19.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3564 -17.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6744 -21.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7339 -23.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6744 -24.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8642 -23.0721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9236 -24.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8542 -24.1316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5949 -21.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3952 -25.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9844 -23.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 15 1 0 0 0 0 - 18 15 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 20 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 1 0 0 0 0 - 26 24 1 0 0 0 0 - 27 24 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 29 2 0 0 0 0 - 31 29 1 0 0 0 0 - 32 31 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 33 1 0 0 0 0 - 36 33 1 0 0 0 0 - 38 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 38 2 0 0 0 0 - 41 40 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 42 1 0 0 0 0 - 44 42 1 0 0 0 0 - 45 42 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 47 1 0 0 0 0 - 49 47 2 0 0 0 0 - 50 49 1 0 0 0 0 - 51 50 1 0 0 0 0 - 52 51 1 0 0 0 0 - 53 51 1 0 0 0 0 - 54 51 1 0 0 0 0 -M CHG 7 3 -1 6 1 12 -1 22 -1 24 1 31 -1 42 1 -M END -> -FixHStereoDependsOnMobHPresence - -$$$$ - - -ISIS- 01150209192D - - 11 12 0 0 0 0 0 0 0 0999 V2000 - 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1309 -2.9115 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 2 0 0 0 0 -M ISO 2 4 15 7 16 -M END -> -guanine-i - -$$$$ - - -ISIS- 09250209422D - - 18 17 0 0 0 0 0 0 0 0999 V2000 - -0.7084 -2.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.1458 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2083 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9792 -4.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.7334 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5125 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4875 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0458 -4.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7125 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0375 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1000 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3541 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7958 -3.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8583 -3.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7750 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1083 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0250 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5750 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 9 1 1 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 1 12 1 0 0 0 0 - 8 13 1 1 0 0 0 - 4 6 1 0 0 0 0 - 13 14 1 0 0 0 0 - 1 2 1 0 0 0 0 - 14 15 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 16 1 0 0 0 0 - 4 1 1 1 0 0 0 - 16 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 4 8 1 0 0 0 0 - 2 3 1 0 0 0 0 -M END -> -guanine.000.001 - -$$$$ - - -ISIS- 01080217452D - - 11 12 0 0 0 0 0 0 0 0999 V2000 - 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1309 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 2 0 0 0 0 -M END -> -guanine.001 - -$$$$ - - -ISIS- 09240217272D - - 15 16 0 0 0 0 0 0 0 0999 V2000 - 8.6350 -5.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0221 -5.0144 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.0050 -5.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0050 -6.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0221 -6.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1611 -5.3333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1599 -6.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0750 -6.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0750 -4.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0750 -3.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2388 -6.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4363 -6.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2400 -7.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3567 -4.8893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4892 -4.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 2 0 0 0 0 - 8 4 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 2 0 0 0 0 - 5 1 2 0 0 0 0 - 7 11 1 0 0 0 0 - 2 3 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 15 1 0 0 0 0 -M END -> -guanine - -$$$$ - - -ISIS- 09240217122D - - 15 16 0 0 0 0 0 0 0 0999 V2000 - 4.5600 -3.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9471 -2.4352 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9300 -2.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9300 -3.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9471 -4.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0861 -2.7541 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.0849 -3.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -4.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1638 -4.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7554 -3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1650 -5.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1650 -2.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5600 -1.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 2 0 0 0 0 - 8 4 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 2 0 0 0 0 - 5 1 2 0 0 0 0 - 7 11 1 0 0 0 0 - 2 3 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 15 1 0 0 0 0 -M END -> -guanine1 - -$$$$ - - ACD/Labs0923040918 - - 11 12 0 0 0 0 0 0 0 0 1 V2000 - 6.5768 -7.3375 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5768 -8.6675 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7287 -6.6726 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7287 -9.3325 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8804 -7.3375 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8804 -8.6675 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3119 -9.0786 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5302 -8.0026 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3118 -6.9266 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0322 -9.3325 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7287 -5.3426 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 2 7 1 0 0 0 0 - 9 8 2 0 0 0 0 - 1 2 2 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 3 2 0 0 0 0 -M END -> -Guanine3 - -$$$$ -Diborane(6), tetrapropyl- - -ISIS- 12240212032D - - 16 16 0 0 0 0 0 0 0 0999 V2000 - 2.6183 -3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1875 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4807 -3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9115 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6183 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1875 -0.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4807 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9115 -0.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9600 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0984 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5292 -2.4042 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9600 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5292 -1.2251 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0984 -0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9600 -1.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0984 -1.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 9 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 10 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 13 14 1 0 0 0 0 -M END -> -H-bridge - -$$$$ - - ACD/Labs0722041254 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M ISO 1 2 2 -M END -> -H-D - -$$$$ - - ACD/Labs0722041258 - - 3 1 0 0 0 0 0 0 0 0 4 V2000 - 5.8610 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2668 -8.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M ISO 1 2 2 -A 3 -HD -M END -> -H-D2 - -$$$$ - - -ISIS- 11060313372D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 0.3375 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1625 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M END -> -H2 - -$$$$ - - -ISIS- 05010614402D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 5.8583 -6.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0167 -5.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 -M END -> -H2O-1 - -$$$$ - - -ISIS- 05010614412D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 5.8583 -6.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0167 -5.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8750 -5.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 -M END -> -H2O-2 - -$$$$ - - -ISIS- 01150209512D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - -0.8167 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -M END -> -H2O - -$$$$ - - ACD/Labs0720041820 - - 1 0 0 0 0 0 0 0 0 0 3 V2000 - 7.4503 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -A 1 -H2+ -M END -> -H2Plus - -$$$$ - - -ISIS- 11210318402D - - 96 96 0 0 0 0 0 0 0 0999 V2000 - 1.2417 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0667 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6512 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6512 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0667 -2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2417 -2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6572 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6572 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8250 -2.7750 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.0250 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0042 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3824 -2.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8250 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4750 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1750 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1708 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8302 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6204 -2.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3083 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1333 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7178 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7178 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1333 -2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3083 -2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7238 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7238 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8917 -2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0917 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0625 -3.8708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4490 -2.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8917 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5417 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2417 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2375 -3.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4463 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8969 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2113 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2113 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7917 -2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6167 -2.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2012 -2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2012 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9324 0.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4746 0.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4760 -3.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9310 -3.3693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.4083 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2333 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8178 -6.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8178 -6.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2333 -7.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4083 -7.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8238 -6.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8238 -6.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9917 -8.1625 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.1917 -8.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1625 -9.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5490 -8.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9917 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6417 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3417 -8.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3375 -9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3167 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1417 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7262 -6.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7262 -6.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1417 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3167 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7322 -6.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7322 -6.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9000 -8.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1000 -8.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0708 -9.3167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4574 -8.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9000 -4.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5500 -4.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2458 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2833 -5.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.4583 -5.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.8738 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8738 -6.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4583 -7.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2833 -7.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8678 -6.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8678 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7000 -8.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5000 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5292 -9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1426 -8.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7000 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0500 -4.7542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.3500 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3542 -9.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8 1 1 0 0 0 0 - 38 46 2 0 0 0 0 - 41 47 1 0 0 0 0 - 6 9 1 0 0 0 0 - 42 48 1 0 0 0 0 - 9 10 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 24 25 1 0 0 0 0 - 49 50 1 0 0 0 0 - 50 51 1 0 0 0 0 - 51 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 55 1 0 0 0 0 - 55 56 1 0 0 0 0 - 56 49 1 0 0 0 0 - 25 26 1 0 0 0 0 - 54 57 1 0 0 0 0 - 26 19 1 0 0 0 0 - 57 58 1 0 0 0 0 - 58 59 2 0 0 0 0 - 24 27 1 0 0 0 0 - 53 60 1 0 0 0 0 - 10 11 2 0 0 0 0 - 49 61 2 0 0 0 0 - 27 28 2 0 0 0 0 - 50 62 2 0 0 0 0 - 60 63 1 0 0 0 0 - 28 29 1 0 0 0 0 - 63 64 2 0 0 0 0 - 5 12 1 0 0 0 0 - 23 30 1 0 0 0 0 - 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0 0 0 0 - 92 95 1 0 0 0 0 - 37 45 2 0 0 0 0 - 95 96 2 0 0 0 0 -M CHG 6 9 -1 29 -1 48 -1 57 -1 75 -1 94 -1 -M END -> -hard-taut - -$$$$ - - -ISIS- 11210318463D - - 63 66 0 0 0 0 0 0 0 0999 V2000 - -1.1904 -0.2856 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0136 -0.8256 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1082 -1.4113 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8010 -1.6401 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3781 -0.5110 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1049 -2.5394 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0012 -2.7377 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2515 0.1573 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4258 -0.9524 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6090 -2.0594 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1340 -0.0524 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3363 -1.1840 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0000 0.2301 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8906 0.4566 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7225 -0.6697 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5011 -0.2038 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3472 -1.3299 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2414 -1.0931 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7530 -2.3372 -0.7542 S 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5656 -3.2279 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9530 -1.3620 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6325 -2.4892 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8012 -3.9762 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5837 -4.0327 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1653 -4.7526 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4972 -3.2222 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7163 -2.0571 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1034 1.2874 -0.5583 S 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3161 2.2969 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1485 0.9678 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7593 1.6043 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0275 1.2744 2.2250 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 0.0263 -9.6273 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7969 -10.1673 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1085 -10.7530 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0177 -10.9818 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8386 -9.8527 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3216 -11.8810 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2179 -12.0793 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4682 -9.1843 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6425 -10.2940 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8257 -11.4011 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3507 -9.3940 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5530 -10.5256 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7834 -9.1115 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6739 -8.8850 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5058 -10.0114 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2844 -9.5454 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1305 -10.6715 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0247 -10.4348 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9697 -11.6788 -0.7542 S 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7823 -12.5696 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1697 -10.7037 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8492 -11.8309 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0179 -13.3179 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8004 -13.3744 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3820 -14.0942 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7139 -12.5639 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5004 -11.3988 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1133 -8.0543 -0.5583 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.9006 -7.0448 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0682 -8.3739 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9760 -7.7374 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17 18 1 0 0 0 0 - 23 24 2 0 0 0 0 - 19 22 1 0 0 0 0 - 19 21 2 0 0 0 0 - 4 9 2 0 0 0 0 - 4 6 1 0 0 0 0 - 10 12 2 0 0 0 0 - 9 11 1 0 0 0 0 - 5 8 1 0 0 0 0 - 3 27 1 0 0 0 0 - 9 12 1 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 8 28 1 0 0 0 0 - 3 5 2 0 0 0 0 - 2 15 1 0 0 0 0 - 8 11 2 0 0 0 0 - 1 2 2 0 0 0 0 - 7 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 6 26 1 0 0 0 0 - 10 19 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 30 2 0 0 0 0 - 28 31 1 0 0 0 0 - 23 26 1 0 0 0 0 - 16 18 2 0 0 0 0 - 15 17 2 0 0 0 0 - 13 14 2 0 0 0 0 - 14 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 23 25 1 0 0 0 0 - 19 20 2 0 0 0 0 - 36 41 2 0 0 0 0 - 36 38 1 0 0 0 0 - 42 44 2 0 0 0 0 - 41 43 1 0 0 0 0 - 37 40 1 0 0 0 0 - 35 59 2 0 0 0 0 - 41 44 1 0 0 0 0 - 38 39 2 0 0 0 0 - 35 36 1 0 0 0 0 - 40 60 1 0 0 0 0 - 35 37 1 0 0 0 0 - 34 47 1 0 0 0 0 - 40 43 2 0 0 0 0 - 33 34 1 0 0 0 0 - 39 42 1 0 0 0 0 - 33 37 2 0 0 0 0 - 38 58 1 0 0 0 0 - 42 51 1 0 0 0 0 - 60 61 2 0 0 0 0 - 60 62 2 0 0 0 0 - 60 63 1 0 0 0 0 - 55 58 2 0 0 0 0 - 48 50 2 0 0 0 0 - 47 49 2 0 0 0 0 - 45 46 2 0 0 0 0 - 46 48 1 0 0 0 0 - 45 47 1 0 0 0 0 - 55 57 1 0 0 0 0 - 51 52 2 0 0 0 0 - 49 50 1 0 0 0 0 - 55 56 1 0 0 0 0 - 51 54 1 0 0 0 0 - 51 53 2 0 0 0 0 -M CHG 1 32 1 -M END -> -hard-taut2 - -$$$$ - - ACD/Labs0602041143 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 15.0178 -10.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3152 -6.8757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3524 -5.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3524 -8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3152 -10.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2408 -6.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2037 -8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1293 -8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0922 -10.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 2 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 1 2 1 -M END -> -Hard_p_removal - -$$$$ - - ACD/Labs0629042116 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 3.4603 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -15.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -15.1710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.7208 -13.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -16.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6625 -13.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9105 -16.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 -M CHG 1 3 1 -M END -> -hard_taut - -$$$$ - - ACD/Labs0629042312 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 15.4641 -13.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -15.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6651 -15.2950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.7246 -13.9650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4541 -16.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6664 -13.9650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9143 -16.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 1 0 0 0 0 -M CHG 1 3 1 -M END -> -hard_taut2 - -$$$$ - - ACD/Labs0630040003 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 16.3883 -23.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8486 -23.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -23.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -24.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -22.1028 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6588 -21.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6006 -21.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -19.9725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -22.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -19.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 10 5 2 0 0 0 0 - 11 10 1 0 0 0 0 -M CHG 1 5 1 -M END -> -hard_taut3 - -$$$$ - - -ISIS- 12120209202D - - 67 54 0 0 0 0 0 0 0 0999 V2000 - -4.6875 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7708 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2417 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4917 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9625 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0458 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2958 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2333 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9833 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5125 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2625 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0292 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1125 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5833 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8333 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3042 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3875 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3625 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8917 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6417 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1708 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9208 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6708 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2833 -4.5625 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - -2.2208 -4.5625 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - -4.0625 2.3750 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0333 2.3417 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2833 1.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8167 1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2458 2.4375 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2750 2.4042 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5083 1.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0792 1.9375 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1083 1.9042 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8583 1.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3250 1.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8250 2.4625 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8542 2.4292 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6208 0.8542 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6500 0.8208 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4000 0.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1083 -0.9708 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3542 -1.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0167 -1.1750 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7667 -1.9250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6083 -5.9667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6042 -4.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5250 -5.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8542 -5.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6875 -6.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6042 -7.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3583 -6.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8542 -5.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8500 -4.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8500 -6.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7750 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8583 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3292 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5792 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0500 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1333 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6167 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1458 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8958 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1750 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9250 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8 9 1 0 0 0 0 - 30 31 1 0 0 0 0 - 9 10 1 0 0 0 0 - 30 32 1 0 0 0 0 - 10 11 1 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 33 36 1 0 0 0 0 - 12 13 1 0 0 0 0 - 37 38 1 0 0 0 0 - 13 14 1 0 0 0 0 - 39 40 1 0 0 0 0 - 14 15 1 0 0 0 0 - 40 41 1 0 0 0 0 - 1 2 1 0 0 0 0 - 15 16 1 0 0 0 0 - 42 43 1 0 0 0 0 - 16 17 1 0 0 0 0 - 44 45 1 0 0 0 0 - 2 3 1 0 0 0 0 - 17 18 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 18 19 1 0 0 0 0 - 46 49 1 0 0 0 0 - 3 4 1 0 0 0 0 - 46 50 1 0 0 0 0 - 19 20 1 0 0 0 0 - 46 51 1 0 0 0 0 - 46 52 1 0 0 0 0 - 20 21 1 0 0 0 0 - 4 5 1 0 0 0 0 - 53 54 1 0 0 0 0 - 21 22 1 0 0 0 0 - 53 55 1 0 0 0 0 - 22 23 1 0 0 0 0 - 56 57 1 0 0 0 0 - 5 6 1 0 0 0 0 - 57 58 1 0 0 0 0 - 58 59 1 0 0 0 0 - 24 25 2 0 0 0 0 - 59 60 1 0 0 0 0 - 6 7 1 0 0 0 0 - 60 61 1 0 0 0 0 - 61 62 1 0 0 0 0 - 26 27 1 0 0 0 0 - 62 63 1 0 0 0 0 - 7 8 1 0 0 0 0 - 63 64 1 0 0 0 0 - 27 28 1 0 0 0 0 - 64 65 1 0 0 0 0 - 65 66 1 0 0 0 0 - 26 29 1 0 0 0 0 - 66 67 1 0 0 0 0 -M END -> -HillSort - -$$$$ -#107/Clipboard #7 - -ISIS- 04060111562D - - 44 79 0 0 0 0 0 0 0 0999 V2000 - 5.6500 2.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.8875 2.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.7625 1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7708 1.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4958 0.5459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9916 0.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.0875 -2.0458 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4958 -0.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7333 -0.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6083 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6166 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3416 -1.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.8375 -1.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9333 -4.4625 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3958 -0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.6333 -0.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.5083 -1.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5166 -1.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.2416 -1.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.7375 -1.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.8333 -4.4000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8000 -5.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8000 -6.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.8833 -7.4375 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2250 -10.2166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7250 -10.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.4333 -10.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4416 -10.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.3166 -11.8083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.5541 -11.8083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.7958 -7.4708 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1375 -10.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.6375 -10.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.3458 -10.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.3541 -10.9666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.2291 -11.8416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.4666 -11.8416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.8750 -10.1833 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2166 -12.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.7166 -12.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.4250 -13.6791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.4333 -13.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.3083 -14.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.5458 -14.5541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1 7 1 1 0 0 0 - 15 18 1 0 0 0 0 - 7 5 1 1 0 0 0 - 18 19 1 0 0 0 0 - 7 4 1 1 0 0 0 - 19 20 1 0 0 0 0 - 17 20 1 0 0 0 0 - 1 4 1 0 0 0 0 - 21 20 1 1 0 0 0 - 21 17 1 1 0 0 0 - 16 21 1 1 0 0 0 - 21 15 1 1 0 0 0 - 21 19 1 1 0 0 0 - 21 18 1 1 0 0 0 - 8 9 1 0 0 0 0 - 22 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 14 22 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 25 26 1 0 0 0 0 - 8 11 1 0 0 0 0 - 26 27 1 0 0 0 0 - 5 6 1 0 0 0 0 - 25 28 1 0 0 0 0 - 11 12 1 0 0 0 0 - 28 29 1 0 0 0 0 - 3 6 1 0 0 0 0 - 29 30 1 0 0 0 0 - 27 30 1 0 0 0 0 - 25 24 1 1 0 0 0 - 26 24 1 1 0 0 0 - 28 24 1 1 0 0 0 - 27 24 1 1 0 0 0 - 30 24 1 1 0 0 0 - 29 24 1 1 0 0 0 - 23 24 1 0 0 0 0 - 12 13 1 0 0 0 0 - 10 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 32 33 1 0 0 0 0 - 14 13 1 1 0 0 0 - 33 34 1 0 0 0 0 - 14 10 1 1 0 0 0 - 32 35 1 0 0 0 0 - 14 9 1 1 0 0 0 - 35 36 1 0 0 0 0 - 8 14 1 1 0 0 0 - 36 37 1 0 0 0 0 - 34 37 1 0 0 0 0 - 32 31 1 1 0 0 0 - 33 31 1 1 0 0 0 - 35 31 1 1 0 0 0 - 34 31 1 1 0 0 0 - 37 31 1 1 0 0 0 - 36 31 1 1 0 0 0 - 23 31 1 0 0 0 0 - 22 7 1 1 0 0 0 - 14 12 1 1 0 0 0 - 14 11 1 1 0 0 0 - 7 6 1 1 0 0 0 - 39 40 1 0 0 0 0 - 7 3 1 1 0 0 0 - 40 41 1 0 0 0 0 - 15 16 1 0 0 0 0 - 39 42 1 0 0 0 0 - 7 2 1 1 0 0 0 - 42 43 1 0 0 0 0 - 16 17 1 0 0 0 0 - 43 44 1 0 0 0 0 - 41 44 1 0 0 0 0 - 39 38 1 1 0 0 0 - 40 38 1 1 0 0 0 - 42 38 1 1 0 0 0 - 41 38 1 1 0 0 0 - 44 38 1 1 0 0 0 - 43 38 1 1 0 0 0 - 38 23 1 1 0 0 0 -M END -> -HiSym.001 - -$$$$ -#105/Clipboard #5 - -ISIS- 04060111132D - - 44 79 0 0 0 0 0 0 0 0999 V2000 - 3.3042 3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.5417 3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.4167 2.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4250 2.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1500 1.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6458 1.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7417 -0.6125 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1500 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.3875 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.2625 0.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7292 0.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0042 -0.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.4917 -0.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5875 -3.0292 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0500 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2875 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.1625 0.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1708 0.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.8958 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.3917 -0.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.4875 -2.9667 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4542 -3.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.4542 -5.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5375 -6.0042 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1208 -8.7833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.3792 -8.7833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0875 -9.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9042 -9.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.0292 -10.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.2083 -10.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.4500 -6.0375 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7917 -8.8167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2917 -8.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.0000 -9.5333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.0083 -9.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8833 -10.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1208 -10.4083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.5292 -8.7500 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8708 -11.5292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.3708 -11.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.0792 -12.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0875 -12.2458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.9625 -13.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2000 -13.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7 1 1 1 0 0 0 - 15 18 1 0 0 0 0 - 7 5 1 1 0 0 0 - 18 19 1 0 0 0 0 - 7 4 1 1 0 0 0 - 19 20 1 0 0 0 0 - 17 20 1 0 0 0 0 - 1 4 1 0 0 0 0 - 21 20 1 1 0 0 0 - 21 17 1 1 0 0 0 - 21 16 1 1 0 0 0 - 21 15 1 1 0 0 0 - 21 19 1 1 0 0 0 - 21 18 1 1 0 0 0 - 8 9 1 0 0 0 0 - 22 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 14 22 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 25 26 1 0 0 0 0 - 8 11 1 0 0 0 0 - 26 27 1 0 0 0 0 - 5 6 1 0 0 0 0 - 25 28 1 0 0 0 0 - 11 12 1 0 0 0 0 - 28 29 1 0 0 0 0 - 3 6 1 0 0 0 0 - 29 30 1 0 0 0 0 - 27 30 1 0 0 0 0 - 25 24 1 1 0 0 0 - 26 24 1 1 0 0 0 - 28 24 1 1 0 0 0 - 27 24 1 1 0 0 0 - 30 24 1 1 0 0 0 - 29 24 1 1 0 0 0 - 23 24 1 0 0 0 0 - 12 13 1 0 0 0 0 - 10 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 32 33 1 0 0 0 0 - 14 13 1 1 0 0 0 - 33 34 1 0 0 0 0 - 14 10 1 1 0 0 0 - 32 35 1 0 0 0 0 - 14 9 1 1 0 0 0 - 35 36 1 0 0 0 0 - 14 8 1 1 0 0 0 - 36 37 1 0 0 0 0 - 34 37 1 0 0 0 0 - 32 31 1 1 0 0 0 - 33 31 1 1 0 0 0 - 35 31 1 1 0 0 0 - 34 31 1 1 0 0 0 - 37 31 1 1 0 0 0 - 36 31 1 1 0 0 0 - 23 31 1 0 0 0 0 - 22 7 1 1 0 0 0 - 14 12 1 1 0 0 0 - 14 11 1 1 0 0 0 - 7 6 1 1 0 0 0 - 39 40 1 0 0 0 0 - 7 3 1 1 0 0 0 - 40 41 1 0 0 0 0 - 15 16 1 0 0 0 0 - 39 42 1 0 0 0 0 - 7 2 1 1 0 0 0 - 42 43 1 0 0 0 0 - 16 17 1 0 0 0 0 - 43 44 1 0 0 0 0 - 41 44 1 0 0 0 0 - 39 38 1 1 0 0 0 - 40 38 1 1 0 0 0 - 42 38 1 1 0 0 0 - 41 38 1 1 0 0 0 - 44 38 1 1 0 0 0 - 43 38 1 1 0 0 0 - 38 23 1 1 0 0 0 -M END -> -HiSym - -$$$$ - - ACD/Labs1020041748 - - 16 12 0 0 0 0 0 0 0 0 2 V2000 - 3.2010 -5.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.6018 -5.3200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -3.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -6.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7126 -5.2073 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1134 -5.2073 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7026 -3.3363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9731 -6.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7314 -5.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1322 -5.2749 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7214 -3.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9919 -6.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7728 -5.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1736 -5.1622 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 24.7628 -3.2912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 25.0333 -6.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 14 2 0 0 0 0 -M CHG 6 1 -1 5 -1 6 1 7 -1 14 1 15 -1 -M END -> -HPO3 - -$$$$ -C:\Chemistry\BabelWin\viz\I3.mol - -ISIS- 3D - - 3 2 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 -2.6660 I 0 0 0 0 0 - 0.0000 0.0000 0.0000 I 0 0 0 0 0 - 0.0000 0.0000 2.6660 I 0 0 0 0 0 - 1 2 1 0 0 0 - 2 3 1 0 0 0 -M END -> -I3 - -$$$$ - - -ISIS- 09040109332D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 3.1750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4125 -2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2375 -2.2770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6500 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6500 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 6 1 0 0 0 0 -M END -> -igor - -$$$$ - - -ISIS- 09040109572D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 2.2083 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9228 -2.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6373 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3517 -2.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9228 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6373 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3517 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0662 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 8 1 0 0 0 0 -M END -> -igor2 - -$$$$ - - -ISIS- 09170111342D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 1.5542 -0.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.4743 0.3729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.3945 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4743 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6340 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5542 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 1 6 0 0 0 - 1 5 1 0 0 0 0 - 2 3 1 1 0 0 0 - 1 6 1 6 0 0 0 -M END -> -igor3 - -$$$$ -Acinitrazol -WItkserver01130323102D 0 0.00000 0.000000190 - - 17 17 0 0 0 0 0 0 0 0999 V2000 - -3.3400 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8200 1.4600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1400 0.8900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.3000 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8600 -1.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3200 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7200 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9400 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5700 2.7300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -6.5300 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9400 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5400 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3040 2.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3910 -2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1420 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5330 1.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9380 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 7 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 9 1 0 0 0 0 - 3 10 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 11 2 0 0 0 0 - 8 12 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 17 1 0 0 0 0 -M CHG 2 3 1 9 -1 -M END -> -inchi_problem - -$$$$ - - ACD/Labs0722051254 - - 44 52 0 0 0 0 0 0 0 0 2 V2000 - 18.7024 -5.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8046 -5.7873 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 19.2197 -6.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0296 -4.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5896 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5286 -7.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1999 -6.8337 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.7024 -3.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7045 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6455 -3.7146 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 18.7358 -8.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4361 -7.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9613 -6.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2197 -3.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8046 -3.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8068 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7143 -3.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8482 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6911 -8.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5286 -2.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1923 -2.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6395 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8756 -7.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6455 -5.8286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2554 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3505 -4.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9504 -2.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7045 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7935 -1.3395 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.4649 -1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1845 -6.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5530 -8.1537 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.7143 -5.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2502 -2.6509 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.7432 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7410 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1109 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2167 -6.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6141 -8.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1819 -8.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0141 -1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4928 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7590 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9315 -7.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 2 0 0 0 0 - 7 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 8 15 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 11 19 2 0 0 0 0 - 14 20 2 0 0 0 0 - 14 21 1 0 0 0 0 - 15 22 1 0 0 0 0 - 16 23 1 0 0 0 0 - 16 24 2 0 0 0 0 - 17 25 2 0 0 0 0 - 17 26 1 0 0 0 0 - 18 27 2 0 0 0 0 - 18 28 1 0 0 0 0 - 20 29 1 0 0 0 0 - 21 30 2 0 0 0 0 - 23 31 2 0 0 0 0 - 23 32 1 0 0 0 0 - 24 33 1 0 0 0 0 - 25 34 1 0 0 0 0 - 27 35 1 0 0 0 0 - 29 36 2 0 0 0 0 - 29 37 1 0 0 0 0 - 31 38 1 0 0 0 0 - 32 39 2 0 0 0 0 - 32 40 1 0 0 0 0 - 34 41 2 0 0 0 0 - 34 42 1 0 0 0 0 - 35 43 2 0 0 0 0 - 38 44 2 0 0 0 0 - 5 6 1 0 0 0 0 - 12 19 1 0 0 0 0 - 20 22 1 0 0 0 0 - 22 28 2 0 0 0 0 - 25 27 1 0 0 0 0 - 26 33 2 0 0 0 0 - 30 36 1 0 0 0 0 - 31 33 1 0 0 0 0 - 39 44 1 0 0 0 0 - 41 43 1 0 0 0 0 -M CHG 6 2 -1 7 1 10 -1 29 1 32 1 34 1 -M END -> -Incomplete_Neutr - -$$$$ - - -ISIS- 06130311142D - - 16 10 0 0 0 0 0 0 0 0999 V2000 - 3.3856 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6436 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3856 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9533 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6437 0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5167 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0801 -0.6204 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.2112 -0.5355 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.6321 -0.5980 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0801 -1.2745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8083 -2.8542 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.1208 -4.3250 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 4.9458 -4.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.7750 -2.7000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9500 -1.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.0750 -2.5625 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 8 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 7 1 0 0 0 0 - 12 13 1 0 0 0 0 -M CHG 8 8 -1 9 -1 10 1 11 1 12 1 13 -1 14 1 15 -1 -M CHG 1 16 1 -M END -> -InterComponent - -$$$$ - - -ISIS- 06120317562D - -126109 0 0 0 0 0 0 0 0999 V2000 - 0.6940 2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1639 2.0437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.4859 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6339 1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8420 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5869 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2684 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6561 1.3390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.0790 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4388 2.2250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6964 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7986 1.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1812 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8631 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6093 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8045 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0460 2.0811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1202 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3098 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7209 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4694 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5463 1.3856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.1411 2.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3930 -1.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9711 -2.5306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.1473 -2.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7258 -3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7450 -1.7992 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -4.3749 -3.2513 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.2287 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6364 -2.4729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4603 -2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8676 -3.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8769 -1.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2182 -3.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0775 -9.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0775 -8.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7702 -9.8600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.7702 -10.6642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2498 -9.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5533 -9.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4670 -9.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8607 -9.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1638 -9.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3807 -9.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2267 -9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2267 -8.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5340 -10.0308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5340 -10.8350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0543 -9.6308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7509 -10.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8372 -9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4435 -9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1404 -10.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9235 -10.0308 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.0892 -9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0892 -8.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3965 -9.9808 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.3965 -10.7850 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9168 -9.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6134 -9.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6997 -9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3060 -9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0029 -9.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7860 -9.9808 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -4.1936 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0730 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1936 -12.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6634 -13.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0730 -12.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1333 -13.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6032 -13.8537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.5388 -13.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7221 -13.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6032 -14.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4606 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7186 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4606 -13.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0283 -14.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7187 -13.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5917 -13.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1551 -14.2287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 15.2862 -14.1438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.7071 -14.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.1551 -14.8828 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.2564 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4811 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2564 -13.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8158 -14.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4812 -13.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3709 -14.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9260 -14.4287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0404 -14.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7029 -14.3438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9259 -15.0703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7106 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3603 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7106 -12.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3741 -13.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3604 -12.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0375 -12.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6968 -13.3787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 27.0237 -13.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0529 -13.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6968 -14.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8564 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0811 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8564 -13.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4158 -14.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0812 -13.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9709 -13.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5260 -14.3496 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.6404 -14.2646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3029 -14.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5259 -14.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0123 1.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9381 1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7486 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3374 2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5889 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5121 1.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9172 2.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8833 -16.4625 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 13.1958 -17.9333 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 14.0208 -17.9333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.8500 -16.3083 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 56 57 2 0 0 0 0 - 56 58 1 0 0 0 0 - 58 59 1 0 0 0 0 - 58 62 1 0 0 0 0 - 60 61 1 0 0 0 0 - 61 63 1 0 0 0 0 - 62 64 1 0 0 0 0 - 63 64 1 0 0 0 0 - 65 56 1 0 0 0 0 - 6 7 2 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 28 1 0 0 0 0 - 25 29 1 0 0 0 0 - 6 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 66 68 2 0 0 0 0 - 66 69 1 0 0 0 0 - 67 72 1 0 0 0 0 - 67 70 2 0 0 0 0 - 67 73 1 0 0 0 0 - 69 71 1 0 0 0 0 - 71 72 1 0 0 0 0 - 74 66 1 0 0 0 0 - 75 72 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 2 0 0 0 0 - 32 34 1 0 0 0 0 - 31 35 1 0 0 0 0 - 76 78 2 0 0 0 0 - 76 79 1 0 0 0 0 - 77 82 1 0 0 0 0 - 77 80 2 0 0 0 0 - 77 83 1 0 0 0 0 - 79 81 1 0 0 0 0 - 81 82 1 0 0 0 0 - 84 76 1 0 0 0 0 - 85 82 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 45 36 1 0 0 0 0 - 36 37 2 0 0 0 0 - 36 38 1 0 0 0 0 - 86 88 2 0 0 0 0 - 86 89 1 0 0 0 0 - 87 92 1 0 0 0 0 - 87 90 2 0 0 0 0 - 87 93 1 0 0 0 0 - 89 91 1 0 0 0 0 - 91 92 1 0 0 0 0 - 94 86 1 0 0 0 0 - 95 92 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 42 1 0 0 0 0 - 40 41 1 0 0 0 0 - 41 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 43 44 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 16 1 0 0 0 0 - 96 98 2 0 0 0 0 - 96 99 1 0 0 0 0 - 97102 1 0 0 0 0 - 97100 2 0 0 0 0 - 97103 1 0 0 0 0 - 99101 1 0 0 0 0 -101102 1 0 0 0 0 -104 96 1 0 0 0 0 -105102 1 0 0 0 0 - 17 18 1 0 0 0 0 - 46 47 2 0 0 0 0 - 46 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 48 52 1 0 0 0 0 -106108 2 0 0 0 0 -106109 1 0 0 0 0 -107112 1 0 0 0 0 -107110 2 0 0 0 0 -107113 1 0 0 0 0 -109111 1 0 0 0 0 -111112 1 0 0 0 0 -114106 1 0 0 0 0 -115112 1 0 0 0 0 - 50 51 1 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 53 54 1 0 0 0 0 - 55 46 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 20 1 0 0 0 0 -116117 1 0 0 0 0 -116118 1 0 0 0 0 -116119 1 0 0 0 0 -119120 1 0 0 0 0 -120121 1 0 0 0 0 -120122 2 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 2 0 0 0 0 -124125 1 0 0 0 0 -M CHG 8 2 1 8 -1 10 1 22 -1 28 -1 29 1 50 1 55 -1 -M CHG 8 59 1 65 -1 83 -1 84 -1 85 1 94 -1 113 -1 123 1 -M CHG 3 124 1 125 -1 126 1 -M END -> -InterComponent2 - -$$$$ - - -ISIS- 06080110212D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 5.5833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7000 -0.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8292 1.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1750 0.6875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6500 -1.1875 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3958 -2.4667 0.0000 At 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0500 -2.0666 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - 4 1 1 6 0 0 0 - 5 1 1 4 0 0 0 - 3 1 1 1 0 0 0 - 1 6 1 1 0 0 0 - 1 2 1 0 0 0 0 - 7 1 1 6 0 0 0 -M END -> -isis-bonds-inv - -$$$$ - - -ISIS- 06080110112D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - -1.0375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2125 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8250 0.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6250 0.0875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8375 -0.7125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0417 -1.3250 0.0000 At 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4542 -1.0833 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 6 0 0 0 - 1 5 1 4 0 0 0 - 1 3 1 1 0 0 0 - 1 6 1 1 0 0 0 - 1 2 1 0 0 0 0 - 1 7 1 6 0 0 0 -M END -> -isis-bonds - -$$$$ - - -ISIS- 08219815562D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - -1.1292 -0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0500 -0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 -M END -> -isis - -$$$$ - - -ISIS- 08219816272D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -2.1458 2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9917 2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7958 2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 3 0 0 0 0 -M END -> -isis2 - -$$$$ - - ACD/Labs0722041416 - - 8 8 0 0 0 0 0 0 0 0 2 V2000 - 7.1910 -10.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -7.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -11.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -11.4515 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 11.7108 -7.7208 0.0000 H 0 0 0 0 0 2 0 0 0 0 0 0 - 9.0508 -9.3213 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 13.8410 -9.3213 0.0000 B 0 0 0 0 0 4 0 0 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 3 8 1 0 0 0 0 - 2 7 1 0 0 0 0 - 1 7 1 0 0 0 0 -M ISO 1 6 5 -M END -> -iso-H-Bridge - -$$$$ - - ACD/Labs0819041312 - - 68 80 0 0 0 0 0 0 0 0 2 V2000 - 9.0149 -15.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0149 -17.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0149 -18.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5927 -17.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4370 -17.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7714 -14.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6496 -16.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8282 -18.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7714 -19.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4296 -19.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5513 -18.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2015 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6082 -14.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9011 -12.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1447 -19.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2998 -20.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2348 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4909 -16.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4909 -18.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4909 -20.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0687 -18.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9129 -18.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2473 -15.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1255 -17.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3041 -19.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2473 -21.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9055 -21.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0273 -20.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6774 -16.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0841 -15.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3771 -14.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6206 -20.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7757 -22.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7107 -16.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0037 -6.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0037 -8.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0037 -9.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5815 -8.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4257 -8.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7601 -5.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6383 -7.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8169 -9.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7601 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4183 -10.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5400 -9.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1902 -6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5969 -5.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8899 -3.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1334 -10.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2885 -11.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2235 -6.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4796 -7.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4796 -9.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4796 -11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0574 -9.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9017 -9.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2360 -6.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1142 -8.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2928 -10.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2360 -12.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8942 -12.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0160 -11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6662 -7.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0728 -6.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3658 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6094 -11.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7644 -13.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6995 -7.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 6 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 5 1 1 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 3 9 1 1 0 0 0 - 3 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 13 1 1 0 0 0 - 13 14 1 6 0 0 0 - 11 15 1 1 0 0 0 - 9 16 1 6 0 0 0 - 7 17 1 1 0 0 0 - 19 18 1 1 0 0 0 - 19 20 1 1 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 6 0 0 0 - 18 23 1 6 0 0 0 - 24 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 21 25 1 0 0 0 0 - 26 25 1 0 0 0 0 - 20 26 1 6 0 0 0 - 20 27 1 6 0 0 0 - 28 27 1 0 0 0 0 - 22 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 18 30 1 6 0 0 0 - 30 31 1 1 0 0 0 - 28 32 1 6 0 0 0 - 26 33 1 1 0 0 0 - 24 34 1 6 0 0 0 - 36 35 1 6 0 0 0 - 36 37 1 6 0 0 0 - 36 38 1 1 0 0 0 - 36 39 1 1 0 0 0 - 35 40 1 1 0 0 0 - 41 40 1 0 0 0 0 - 38 41 1 0 0 0 0 - 38 42 1 0 0 0 0 - 43 42 1 0 0 0 0 - 37 43 1 1 0 0 0 - 37 44 1 1 0 0 0 - 45 44 1 0 0 0 0 - 39 45 1 0 0 0 0 - 39 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 35 47 1 1 0 0 0 - 47 48 1 6 0 0 0 - 45 49 1 1 0 0 0 - 43 50 1 6 0 0 0 - 41 51 1 1 0 0 0 - 53 52 1 1 0 0 0 - 53 54 1 1 0 0 0 - 53 55 1 6 0 0 0 - 53 56 1 6 0 0 0 - 52 57 1 6 0 0 0 - 58 57 1 0 0 0 0 - 55 58 1 0 0 0 0 - 55 59 1 0 0 0 0 - 60 59 1 0 0 0 0 - 54 60 1 6 0 0 0 - 54 61 1 6 0 0 0 - 62 61 1 0 0 0 0 - 56 62 1 0 0 0 0 - 56 63 1 0 0 0 0 - 63 64 1 0 0 0 0 - 52 64 1 6 0 0 0 - 64 65 1 1 0 0 0 - 62 66 1 6 0 0 0 - 60 67 1 1 0 0 0 - 58 68 1 6 0 0 0 -M ISO 4 5 12 22 12 35 12 52 12 -M END -> -iso-inv - -$$$$ -iso_m2D_s16.A00 -Graph Collection: num at < 1000 num bond < 1000 max val < 21 - num at = 16 num bond = 24 max val = 4 - 16 24 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 11 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 15 1 0 0 0 0 - 3 13 1 0 0 0 0 - 3 14 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 12 1 0 0 0 0 - 4 16 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 16 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 11 1 0 0 0 0 - 9 13 1 0 0 0 0 - 11 12 1 0 0 0 0 -> -iso_m2D_s16.A00 - -$$$$ -iso_m2D_s16.A01 -Graph Collection: num at < 1000 num bond < 1000 max val < 21 - num at = 16 num bond = 24 max val = 4 - 16 24 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 14 1 0 0 0 0 - 2 15 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 13 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 12 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 16 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 15 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 16 1 0 0 0 0 -> -iso_m2D_s16.A01 - -$$$$ - - -ISIS- 12070517162D - - 6 4 0 0 0 0 0 0 0 0999 V2000 - -2.0958 0.4708 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2625 0.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7708 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4083 -3.7125 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 2 0 0 0 0 - 4 5 3 0 0 0 0 - 5 6 1 0 0 0 0 -M CHG 2 1 -1 6 -1 -M END -> -iso_thiocyanate_12 - -$$$$ - - ACD/Labs0418061627 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -10.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -13.0408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -13.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 -M ISO 6 1 12 2 11 5 13 6 1 7 2 8 3 -M END -> -Iso1 - -$$$$ - - ACD/Labs0418061630 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.2862 -19.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4164 -19.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2762 -17.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2167 -21.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2154 -21.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6262 -20.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4152 -22.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2862 -23.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 -M ISO 5 1 12 2 11 6 1 7 2 8 3 -M END -> -Iso2 - -$$$$ - - ACD/Labs0418061636 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 14.0552 -20.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1854 -20.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0452 -18.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9857 -22.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9844 -22.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3952 -21.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1842 -23.6808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0552 -23.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 -M ISO 5 1 12 2 11 6 2 7 2 8 3 -M END -> -Iso3 - -$$$$ - - ACD/Labs0418061659 - - 9 8 0 0 0 0 0 0 0 0 3 V2000 - 15.1710 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.7108 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9118 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -13.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -9.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -10.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 1 7 1 0 0 0 0 - 9 8 1 0 0 0 0 -M ISO 2 1 2 9 2 -M CHG 1 2 1 -M END -> -Iso4 - -$$$$ - - ACD/Labs0418061751 - - 9 8 0 0 0 0 0 0 0 0 3 V2000 - 15.1710 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.7108 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9118 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -13.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -9.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -10.6513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 1 7 1 0 0 0 0 - 9 8 1 0 0 0 0 -M ISO 2 1 2 9 3 -M CHG 1 2 1 -M END -> -Iso5 - -$$$$ - - -ISIS- 01310316032D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 13.7625 -1.0535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.5893 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5893 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7625 1.6559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.9357 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9357 -0.3762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7625 -2.4083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.5893 -3.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9357 -3.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7625 3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1077 -1.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 1 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 4 1 1 0 0 0 - 6 11 1 1 0 0 0 -M END -> -isomenthol - -$$$$ - - -ISIS- 12070513292D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -2.0958 0.4708 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2625 0.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 2 0 0 0 0 -M CHG 1 1 -1 -M END -> -isothiocyanate - -$$$$ - - -ISIS- 10220317322D - - 16 14 0 0 0 0 0 0 0 0999 V2000 - -4.3750 0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0542 0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7125 0.9333 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 0.8250 -0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1458 -0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4875 0.7625 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 8.2012 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6152 -0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5725 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5192 -0.4465 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 6.9112 0.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7720 0.3998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1860 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1433 -1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0942 -0.8340 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 12.4862 0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 7 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 4 5 2 0 0 0 0 - 6 5 1 0 0 0 0 - 8 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 12 1 0 0 0 0 -M ISO 4 3 17 6 17 10 13 15 13 -M END -> -isotopic_counterexample - -$$$$ - - -ISIS- 03260312522D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - -3.6917 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1625 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1667 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4125 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8833 0.9833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.1333 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1375 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3833 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8875 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 4 1 0 0 0 0 - 6 8 1 0 0 0 0 - 5 9 1 1 0 0 0 -M END -> -L-Aspartic_Acid - -$$$$ - - -ISIS- 05280218302D - - 44 79 0 0 0 0 0 0 0 0999 V2000 - 4.2250 3.7958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.4625 3.7958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.3375 2.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.3458 2.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.0708 2.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5666 2.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6625 -0.4542 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0708 1.3791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.3083 1.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.1833 0.5041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.1916 0.5041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.9166 -0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4125 -0.3084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5083 -2.8709 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9708 1.4416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2083 1.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.0833 0.5666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.0916 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.8166 -0.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.3125 -0.2459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4083 -2.8084 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3750 -3.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.3750 -4.8709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.4583 -5.8459 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8000 -8.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.3000 -8.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0083 -9.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0166 -9.3417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8916 -10.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1291 -10.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.3708 -5.8792 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7125 -8.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.2125 -8.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.9208 -9.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.9291 -9.3750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.8041 -10.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0416 -10.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4500 -8.5917 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7916 -11.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.2916 -11.3709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.0000 -12.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0083 -12.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.8833 -12.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1208 -12.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1 7 1 1 0 0 0 - 15 18 1 1 0 0 0 - 7 5 1 1 0 0 0 - 18 19 1 1 0 0 0 - 7 4 1 0 0 0 0 - 19 20 1 0 0 0 0 - 17 20 1 1 0 0 0 - 1 4 1 1 0 0 0 - 21 20 1 1 0 0 0 - 21 17 1 0 0 0 0 - 16 21 1 1 0 0 0 - 15 21 1 1 0 0 0 - 21 19 1 1 0 0 0 - 21 18 1 0 0 0 0 - 8 9 1 0 0 0 0 - 22 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 14 22 1 0 0 0 0 - 4 5 1 1 0 0 0 - 9 10 1 1 0 0 0 - 2 3 1 1 0 0 0 - 25 26 1 0 0 0 0 - 8 11 1 1 0 0 0 - 26 27 1 1 0 0 0 - 5 6 1 0 0 0 0 - 25 28 1 1 0 0 0 - 11 12 1 1 0 0 0 - 28 29 1 1 0 0 0 - 3 6 1 1 0 0 0 - 29 30 1 0 0 0 0 - 27 30 1 1 0 0 0 - 25 24 1 1 0 0 0 - 26 24 1 1 0 0 0 - 28 24 1 0 0 0 0 - 27 24 1 0 0 0 0 - 24 30 1 1 0 0 0 - 24 29 1 1 0 0 0 - 23 24 1 0 0 0 0 - 12 13 1 0 0 0 0 - 10 13 1 1 0 0 0 - 1 2 1 0 0 0 0 - 32 33 1 0 0 0 0 - 14 13 1 1 0 0 0 - 33 34 1 1 0 0 0 - 14 10 1 0 0 0 0 - 32 35 1 1 0 0 0 - 9 14 1 1 0 0 0 - 35 36 1 1 0 0 0 - 8 14 1 1 0 0 0 - 36 37 1 0 0 0 0 - 34 37 1 1 0 0 0 - 32 31 1 1 0 0 0 - 33 31 1 1 0 0 0 - 35 31 1 0 0 0 0 - 34 31 1 0 0 0 0 - 31 37 1 1 0 0 0 - 31 36 1 1 0 0 0 - 23 31 1 0 0 0 0 - 22 7 1 1 0 0 0 - 14 12 1 1 0 0 0 - 14 11 1 0 0 0 0 - 7 6 1 1 0 0 0 - 39 40 1 0 0 0 0 - 7 3 1 0 0 0 0 - 40 41 1 1 0 0 0 - 15 16 1 0 0 0 0 - 39 42 1 1 0 0 0 - 2 7 1 1 0 0 0 - 42 43 1 1 0 0 0 - 16 17 1 1 0 0 0 - 43 44 1 0 0 0 0 - 41 44 1 1 0 0 0 - 39 38 1 1 0 0 0 - 40 38 1 1 0 0 0 - 42 38 1 0 0 0 0 - 41 38 1 0 0 0 0 - 38 44 1 1 0 0 0 - 38 43 1 1 0 0 0 - 38 23 1 1 0 0 0 -M END -> -large_105s - -$$$$ - - ACD/Labs0903031514 - -140175 0 0 0 0 0 0 0 0 1 V2000 - 12.8416 -15.0187 8.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8384 -16.2721 6.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7671 -14.3295 7.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9523 -12.8545 8.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8105 -15.6056 3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6704 -16.4995 3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8636 -14.2404 6.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4736 -12.6251 6.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4196 -12.8392 7.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1224 -11.2556 8.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3306 -12.2419 3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7949 -15.0990 5.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0917 -16.6529 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2280 -15.3176 1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7145 -13.3331 4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6915 -15.0803 5.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7587 -13.8922 4.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0377 -10.1845 5.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3389 -12.2250 5.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2177 -12.6229 3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8478 -11.1661 7.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7914 -10.0982 6.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7148 -11.6083 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3186 -11.6139 3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4173 -11.6744 5.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7727 -16.2122 4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6610 -15.2869 3.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7352 -15.5692 5.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9956 -13.5853 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3343 -13.6967 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1901 -12.2430 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0730 -13.7152 3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6790 -14.0148 6.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4396 -14.5552 2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9724 -15.0433 4.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3544 -14.1914 3.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5507 -8.8804 4.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9278 -11.4124 4.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8067 -10.6683 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9160 -13.5761 6.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1398 -13.3432 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4661 -12.9136 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0129 -11.6513 5.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6031 -12.2971 6.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9821 -10.2351 5.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9051 -10.8882 4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1224 -10.4845 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8583 -11.7651 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4901 -11.8895 6.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6282 -10.2512 3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3747 -10.6384 4.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3509 -12.2692 5.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5407 -13.8686 4.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8441 -16.4021 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6058 -13.5883 5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3308 -15.4775 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0496 -14.8092 6.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6627 -13.7729 4.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3126 -12.3610 3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5585 -13.4900 4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3535 -13.9134 2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1116 -12.3138 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6947 -11.8293 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2591 -9.4763 3.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4102 -13.4638 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1237 -12.9700 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3994 -15.7003 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2409 -10.2419 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6932 -11.8047 0.5750 C 0 0 0 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135.3679 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 143.1621 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 135.3679 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 142.2961 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 134.5019 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 141.4301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 134.5019 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 140.5641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 133.6359 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 139.6980 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 133.6359 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 138.8320 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 132.7698 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 137.9660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 132.7698 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 137.1000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.9038 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 136.2339 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.9038 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 135.3679 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.0378 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 134.5019 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.0378 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 133.6359 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 130.1718 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 132.7698 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 130.1718 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.9038 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 120.6455 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 122.3775 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 123.2436 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 131.0378 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 129.3057 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 130.1718 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 129.3057 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 129.3057 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 127.5737 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 129.3057 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 128.4397 -4.0000 0.0000 C 0 0 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0 0 - 115.4493 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 114.5833 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 113.7173 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 112.8512 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 111.9852 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 111.1192 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 110.2532 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 109.3872 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 108.5211 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 107.6551 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 106.7891 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 105.9230 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 105.0570 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 104.1910 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 103.3250 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 102.4589 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 101.5929 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 100.7269 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 99.8609 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 98.9948 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0 - 17.3733 -2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7689 -2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0927 -6.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4030 4.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1730 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7689 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9847 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7690 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2688 1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8069 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2688 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4008 -2.3080 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2688 0.9351 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.9813 -2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2689 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7061 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9029 2.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5054 6.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8600 2.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2740 2.8051 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 12.8093 1.4356 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8041 1.4356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3075 0.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0850 7.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7824 2.4085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3824 -1.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7689 -1.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6221 -4.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0368 1.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5014 6.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7333 3.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9875 -3.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7689 0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5955 -2.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7689 1.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2766 1.8051 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 - 19.5290 -2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5043 -1.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9046 -4.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 - 6 3 1 0 0 0 0 - 12 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 13 5 1 0 0 0 0 - 3 7 1 1 0 0 0 - 5 14 1 1 0 0 0 - 12 14 1 1 0 0 0 - 13 14 1 1 0 0 0 - 12 13 1 0 0 0 0 - 2 4 1 1 0 0 0 - 8 3 1 0 0 0 0 - 28 30 1 1 0 0 0 - 34 29 1 0 0 0 0 - 32 33 1 1 0 0 0 - 34 33 1 1 0 0 0 - 32 34 1 0 0 0 0 - 35 30 1 0 0 0 0 - 31 28 1 0 0 0 0 - 36 30 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 37 1 1 0 0 0 - 35 37 1 1 0 0 0 - 36 37 1 1 0 0 0 - 35 36 1 0 0 0 0 - 32 29 1 0 0 0 0 - 38 31 1 0 0 0 0 - 1 28 1 0 0 0 0 - 39 31 1 0 0 0 0 - 29 33 1 1 0 0 0 - 31 40 1 1 0 0 0 - 38 40 1 1 0 0 0 - 39 40 1 1 0 0 0 - 38 39 1 0 0 0 0 - 6 7 1 1 0 0 0 - 1 41 1 1 0 0 0 -M END -> -large_Symm3Step - -$$$$ - - -ISIS- 02050609102D - - 20 20 0 0 0 0 0 0 0 0999 V2000 - 3.0586 -4.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8207 -5.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2931 -5.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0586 -2.8904 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8379 -6.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2931 -6.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4931 -2.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6207 -2.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0586 -1.4525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0586 -7.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8836 -4.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6457 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1181 -5.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8836 -2.9362 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6629 -6.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1181 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3181 -2.9362 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.4457 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8836 -1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8836 -7.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 10 2 0 0 0 0 - 6 10 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 13 16 2 0 0 0 0 - 14 17 1 0 0 0 0 - 14 18 2 0 0 0 0 - 14 19 2 0 0 0 0 - 15 20 2 0 0 0 0 - 16 20 1 0 0 0 0 -M CHG 2 9 -1 17 -1 -M END -> -md_0001835-orig-rstr-FixH - -$$$$ - - -ISIS- 11140514512D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 1.7561 0.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7869 -0.9347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2715 -0.0597 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7869 -2.9691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2715 -3.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7561 -2.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2715 -5.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1900 -3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 3 0 0 0 0 - 2 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 8 4 2 0 0 0 0 - 2 4 1 0 0 0 0 -M CHG 2 3 1 4 1 -M END -> -md_Feature_04n-1 - -$$$$ - - ACD/Labs0215061025 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 7.9913 -3.9900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 1 -M END -> -md_HPlus - -$$$$ - - -ISIS- 02070607442D - - 37 41 0 0 0 0 0 0 0 0999 V2000 - -0.4887 -6.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7473 -7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2941 -6.5397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.0335 -6.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5301 -7.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2094 -8.0741 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.8355 -7.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5424 -5.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8232 -6.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0680 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4645 -8.8362 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6182 -6.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3320 -5.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3611 -5.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8542 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3044 -9.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7232 -9.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2266 -8.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8665 -6.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1439 -5.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3990 -6.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4630 -9.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9044 -8.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6699 -6.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2217 -10.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6699 -8.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9217 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8320 -9.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7148 -5.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3803 -4.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6113 -9.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2527 -5.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9665 -4.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0355 -5.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7561 -4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2906 -4.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1333 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 11 17 2 0 0 0 0 - 11 18 2 0 0 0 0 - 12 19 2 0 0 0 0 - 14 20 2 0 0 0 0 - 15 21 2 0 0 0 0 - 16 22 2 0 0 0 0 - 16 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 22 25 1 0 0 0 0 - 23 26 2 0 0 0 0 - 24 27 1 0 0 0 0 - 25 28 2 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 2 0 0 0 0 - 28 31 1 0 0 0 0 - 29 32 2 0 0 0 0 - 29 33 1 0 0 0 0 - 32 34 1 0 0 0 0 - 33 35 2 0 0 0 0 - 34 36 2 0 0 0 0 - 9 10 2 0 0 0 0 - 13 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 26 28 1 0 0 0 0 - 35 36 1 0 0 0 0 - 8 37 1 0 0 0 0 -M CHG 2 3 1 6 -1 -M END -> -md_N(V)_to_NPlus - -$$$$ - - -ISIS- 04270613562D - -284316 0 0 0 0 0 0 0 0999 V2000 - -1.9970 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2556 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2142 1.1561 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.5418 1.5872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0384 0.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7177 -0.3783 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -0.6728 0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9659 1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3315 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5763 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9728 -1.1404 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1099 0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1763 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8694 2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3625 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2039 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2315 -1.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7349 -0.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3582 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6522 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9073 1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0453 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6039 -0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1616 1.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2866 -2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1616 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4134 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3237 -1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2065 2.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8720 3.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1030 -2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7444 2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4582 3.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5272 2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2478 3.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7823 2.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0697 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8111 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8525 1.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5249 1.6872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0283 0.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3490 -0.2783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3939 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1008 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7352 1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4904 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0939 -1.0404 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 9.1766 0.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8904 2.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1973 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8628 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8352 -1.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3318 -0.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4249 1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4145 1.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1594 1.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0214 -2.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4628 -0.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2283 1.7734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7801 -2.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2283 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4801 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3904 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2732 2.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9387 3.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1697 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8111 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5249 3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5939 2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3145 3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8490 3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3345 -4.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5931 -5.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4483 -4.5397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.8793 -4.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3759 -5.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0552 -6.0741 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 0.9897 -5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6966 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6690 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9138 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3103 -6.8362 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7724 -4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4862 -3.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2069 -3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7000 -5.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4586 -7.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5690 -7.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0724 -6.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0207 -4.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9897 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2448 -4.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6172 -7.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0586 -6.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8241 -4.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3759 -8.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8241 -6.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0759 -3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9862 -7.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8690 -3.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5345 -2.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7655 -7.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4069 -3.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1207 -2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1897 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9103 -2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4448 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2875 -3.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8072 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5486 -5.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5900 -4.6439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2624 -4.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7658 -5.7439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0865 -6.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1314 -5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8383 -3.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4727 -4.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2279 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8314 -6.9404 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 11.9141 -5.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6279 -3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9348 -3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4417 -5.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6003 -7.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5727 -7.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0693 -6.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1624 -4.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1520 -3.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8969 -4.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7589 -7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2003 -6.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9658 -4.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5176 -8.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9658 -6.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2176 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1279 -7.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0107 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6762 -2.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9072 -7.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5486 -3.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2624 -2.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3314 -3.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0520 -2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5865 -2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2625 -3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6553 -10.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9139 -11.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8725 -10.8064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.2001 -10.3753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6967 -11.9064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3760 -12.3408 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -0.3311 -11.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6242 -10.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9898 -10.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2346 -11.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6311 -13.1029 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4516 -11.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1654 -9.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5277 -9.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0208 -11.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8622 -13.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8898 -13.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3932 -12.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6999 -10.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3105 -10.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 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0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 2 0 0 0 0 - 9 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 2 0 0 0 0 - 13 20 2 0 0 0 0 - 14 21 2 0 0 0 0 - 16 22 2 0 0 0 0 - 17 23 2 0 0 0 0 - 18 24 2 0 0 0 0 - 18 25 1 0 0 0 0 - 21 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 25 28 2 0 0 0 0 - 26 29 1 0 0 0 0 - 27 30 2 0 0 0 0 - 29 31 1 0 0 0 0 - 29 32 2 0 0 0 0 - 31 33 2 0 0 0 0 - 31 34 1 0 0 0 0 - 33 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 35 37 2 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 2 0 0 0 0 - 39 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 40 44 2 0 0 0 0 - 41 45 2 0 0 0 0 - 41 46 1 0 0 0 0 - 42 47 1 0 0 0 0 - 42 48 2 0 0 0 0 - 43 49 1 0 0 0 0 - 43 50 2 0 0 0 0 - 44 51 1 0 0 0 0 - 45 52 1 0 0 0 0 - 46 53 2 0 0 0 0 - 47 54 1 0 0 0 0 - 49 55 1 0 0 0 0 - 51 56 1 0 0 0 0 - 51 57 2 0 0 0 0 - 51 58 2 0 0 0 0 - 52 59 2 0 0 0 0 - 54 60 2 0 0 0 0 - 55 61 2 0 0 0 0 - 56 62 2 0 0 0 0 - 56 63 1 0 0 0 0 - 59 64 1 0 0 0 0 - 62 65 1 0 0 0 0 - 63 66 2 0 0 0 0 - 64 67 1 0 0 0 0 - 65 68 2 0 0 0 0 - 67 69 1 0 0 0 0 - 67 70 2 0 0 0 0 - 69 71 2 0 0 0 0 - 69 72 1 0 0 0 0 - 71 73 1 0 0 0 0 - 72 74 2 0 0 0 0 - 73 75 2 0 0 0 0 - 75 76 1 0 0 0 0 - 47 49 2 0 0 0 0 - 53 59 1 0 0 0 0 - 60 61 1 0 0 0 0 - 66 68 1 0 0 0 0 - 74 75 1 0 0 0 0 -M CHG 2 3 1 6 -1 -M END -> -md_N(V)_to_NPlus_E[14] - -$$$$ - - -ISIS- 04270613572D - - 70 78 0 0 0 0 0 0 0 0999 V2000 - 0.5572 -6.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2986 -6.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3400 -5.8897 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.0124 -5.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4842 -6.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8365 -7.4241 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8814 -6.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5883 -5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7773 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0221 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5814 -8.1862 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6641 -6.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3779 -4.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3152 -5.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8083 -6.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3503 -8.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3227 -8.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1807 -7.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9124 -5.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0980 -5.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3531 -5.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5089 -9.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9503 -7.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2676 -9.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7158 -8.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8779 -8.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6572 -9.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6792 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1042 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0625 -4.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4958 -5.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4625 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4583 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4208 -3.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8708 -7.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9790 -5.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7458 -5.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1708 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1292 -4.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5625 -5.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5292 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5250 -6.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6238 -5.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3652 -6.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4066 -5.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0790 -5.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5824 -6.8897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9031 -7.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9480 -6.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6549 -5.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2893 -5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0445 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6480 -8.0862 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 11.7307 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4445 -4.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7514 -4.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2583 -6.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4169 -8.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3893 -8.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8859 -7.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9686 -5.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7135 -5.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5755 -9.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0169 -7.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3342 -9.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7824 -8.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9445 -8.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7238 -9.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6875 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9417 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 2 0 0 0 0 - 32 33 1 0 0 0 0 - 2 6 1 0 0 0 0 - 29 34 1 0 0 0 0 - 3 7 2 0 0 0 0 - 7 35 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 36 37 1 0 0 0 0 - 5 10 1 0 0 0 0 - 37 38 2 0 0 0 0 - 6 11 1 0 0 0 0 - 38 39 1 0 0 0 0 - 7 12 1 0 0 0 0 - 39 40 1 0 0 0 0 - 8 13 2 0 0 0 0 - 37 41 1 0 0 0 0 - 40 41 2 0 0 0 0 - 9 14 1 0 0 0 0 - 41 42 1 0 0 0 0 - 10 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 11 17 2 0 0 0 0 - 11 18 2 0 0 0 0 - 12 19 2 0 0 0 0 - 14 20 2 0 0 0 0 - 15 21 2 0 0 0 0 - 16 22 2 0 0 0 0 - 16 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 23 25 2 0 0 0 0 - 24 26 2 0 0 0 0 - 26 27 1 0 0 0 0 - 9 10 2 0 0 0 0 - 13 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 25 26 1 0 0 0 0 - 19 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 1 2 1 0 0 0 0 - 29 30 1 0 0 0 0 - 1 3 1 0 0 0 0 - 30 31 1 0 0 0 0 - 1 4 2 0 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 43 46 1 0 0 0 0 - 44 47 1 0 0 0 0 - 44 48 2 0 0 0 0 - 45 49 2 0 0 0 0 - 45 50 1 0 0 0 0 - 46 51 2 0 0 0 0 - 47 52 2 0 0 0 0 - 48 53 1 0 0 0 0 - 49 54 1 0 0 0 0 - 50 55 2 0 0 0 0 - 51 56 1 0 0 0 0 - 52 57 1 0 0 0 0 - 53 58 1 0 0 0 0 - 53 59 2 0 0 0 0 - 53 60 2 0 0 0 0 - 54 36 2 0 0 0 0 - 56 61 2 0 0 0 0 - 57 62 2 0 0 0 0 - 58 63 2 0 0 0 0 - 58 64 1 0 0 0 0 - 63 65 1 0 0 0 0 - 64 66 2 0 0 0 0 - 65 67 2 0 0 0 0 - 67 68 1 0 0 0 0 - 51 52 1 0 0 0 0 - 55 36 1 0 0 0 0 - 61 62 1 0 0 0 0 - 66 67 1 0 0 0 0 - 28 32 1 0 0 0 0 - 38 69 1 0 0 0 0 - 31 32 2 0 0 0 0 - 49 70 1 0 0 0 0 -M CHG 2 3 1 6 -1 -M END -> -md_N(V)_to_NPlus_F[14] - -$$$$ - - ACD/Labs0215060955 - - 7 5 0 0 0 0 0 0 0 0 1 V2000 - 5.0608 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4021 -8.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3100 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4997 -8.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4303 -10.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 -M END -> -md_T_and_NT - -$$$$ -Structure #25048 - -ISIS- 02190615452D - - 72 80 0 0 0 0 0 0 0 0999 V2000 - 0.1220 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1151 -0.6345 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1220 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6953 -0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6427 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1151 -1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1151 0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6953 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5435 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6953 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6358 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9530 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5435 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1392 -2.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5332 -2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4151 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9530 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8358 -1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1392 -3.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3082 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8358 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7082 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7082 -3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5254 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3427 -3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8254 -4.5138 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.3427 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0944 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7737 -4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2634 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4978 -1.6103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0737 -1.5655 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3185 -5.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2944 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8254 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7737 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1470 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1401 -0.5678 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1470 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3297 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6677 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1401 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1401 0.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3297 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4815 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3297 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6608 0.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9780 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4815 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1642 -2.1919 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.4918 -2.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4401 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9780 -3.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8608 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1642 -3.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3332 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8608 -3.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7332 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7332 -3.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5504 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3677 -2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8504 -4.4471 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 15.3677 -2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1194 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7987 -4.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2884 -5.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5228 -1.5436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0987 -1.4988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3435 -5.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3194 -5.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8504 -0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7987 -0.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 28 29 2 0 0 0 0 - 29 33 1 0 0 0 0 - 30 34 1 0 0 0 0 - 31 35 1 0 0 0 0 - 32 36 1 0 0 0 0 - 35 36 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 4 10 1 0 0 0 0 - 5 7 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 14 19 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 21 2 0 0 0 0 - 18 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 24 26 1 0 0 0 0 - 25 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 26 30 1 0 0 0 0 - 27 31 2 0 0 0 0 - 27 32 1 0 0 0 0 - 37 38 1 0 0 0 0 - 37 39 2 0 0 0 0 - 37 40 1 0 0 0 0 - 38 41 1 0 0 0 0 - 38 42 1 0 0 0 0 - 39 43 1 0 0 0 0 - 39 44 1 0 0 0 0 - 40 45 2 0 0 0 0 - 40 46 1 0 0 0 0 - 41 43 2 0 0 0 0 - 41 47 1 0 0 0 0 - 42 48 1 0 0 0 0 - 44 49 2 0 0 0 0 - 45 49 1 0 0 0 0 - 46 50 1 0 0 0 0 - 46 51 2 0 0 0 0 - 47 52 1 0 0 0 0 - 48 53 1 0 0 0 0 - 48 54 2 0 0 0 0 - 50 55 1 0 0 0 0 - 52 56 1 0 0 0 0 - 53 57 2 0 0 0 0 - 54 58 1 0 0 0 0 - 57 59 1 0 0 0 0 - 58 59 2 0 0 0 0 - 59 60 1 0 0 0 0 - 60 61 2 0 0 0 0 - 60 62 1 0 0 0 0 - 61 63 1 0 0 0 0 - 61 64 1 0 0 0 0 - 62 65 1 0 0 0 0 - 62 66 1 0 0 0 0 - 63 67 2 0 0 0 0 - 63 68 1 0 0 0 0 - 64 65 2 0 0 0 0 - 65 69 1 0 0 0 0 - 66 70 1 0 0 0 0 - 67 71 1 0 0 0 0 - 68 72 1 0 0 0 0 - 71 72 2 0 0 0 0 -M CHG 2 32 -1 50 -1 -M END -> -md_winchi_clipboard - -$$$$ - - -ISIS- 01310315392D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - -3.2842 -1.7855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4915 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4915 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2842 1.0033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0766 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0766 -1.0883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.2842 -3.1800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.4915 -3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0766 -3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2842 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8690 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 1 1 1 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 4 10 1 1 0 0 0 - 6 11 1 1 0 0 0 -M END -> -menthol - -$$$$ - - -ISIS- 11060210392D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 11.9356 0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8920 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7679 0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5700 -0.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4459 0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7592 1.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 2 0 0 0 0 -M END -> -methyl_propionate - -$$$$ - - ACD/Labs0812042039 - - 5 4 0 0 0 0 0 0 0 0 1 V2000 - 7.7208 -7.4503 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 10.3808 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -5.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -8.5210 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 -M END -> -MH - -$$$$ -357905 -ROtclserve11150013412D 0 0.00000 0.000001724029 - - 32 33 0 0 0 0 0 0 0 0 1 V2000 - 10.5687 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5687 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4851 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0687 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2587 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6887 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3962 1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0508 -1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8400 -1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6777 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3800 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6887 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7587 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 5 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 6 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 4 12 1 0 0 0 0 - 10 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 17 1 0 0 0 0 - 2 18 1 0 0 0 0 - 1 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 6 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 9 24 1 0 0 0 0 - 9 25 1 0 0 0 0 - 12 26 1 0 0 0 0 - 14 27 1 0 0 0 0 - 16 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 -M END -> -MK7-6_dif.001 - -$$$$ - - ACD/Labs0418061143 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 5.0608 -9.5805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 1 2 1 0 0 0 0 -M END -> -MobH1 - -$$$$ - - ACD/Labs0418061225 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 16.5123 -11.7108 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9118 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -13.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -9.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 2 0 0 0 0 -M CHG 1 1 1 -M END -> -MobH2 - -$$$$ - - ACD/Labs1209021549 - -168210 0 0 0 0 0 0 0 0 1 V2000 - 16.5617 -9.4043 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4717 -8.7742 -4.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5476 -8.3315 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2799 -7.3663 -2.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9834 -7.3144 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5410 -6.9197 -4.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8947 -6.2651 -3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5490 -6.9689 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1304 -8.2342 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4983 -8.3396 -5.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6950 -8.6941 -4.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6322 -8.7608 -3.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4153 -8.9418 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2400 -8.5337 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3623 -8.0196 -4.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9678 -8.7871 -5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1378 -8.5577 -4.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9572 -8.0666 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7565 -8.3441 -2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0272 -4.8648 -3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0040 -3.7695 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3753 -4.0686 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9235 -4.7393 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3396 -4.6608 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9731 -4.3036 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2876 -4.1183 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8833 -5.7346 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3748 -6.4815 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1944 -5.9903 2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0905 -5.1295 2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0406 -7.7034 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8284 -8.2299 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0821 -7.4093 3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1344 -6.4050 3.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3609 -3.5825 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2139 -4.3682 -2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6321 -5.0065 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9844 -4.6287 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0907 -6.2933 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7985 -9.2654 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5217 -10.2732 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9848 -9.8170 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3389 -8.5588 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0246 -7.6644 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9162 -7.9416 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7536 -10.3734 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8532 -9.4865 2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3002 -8.4045 3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6504 -8.0220 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3618 -7.5307 3.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8310 -8.9218 -3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7138 -8.5532 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5665 -7.3062 -2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3116 -6.6815 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4883 -9.5253 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4191 -6.9057 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2748 -33.3600 3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6454 -37.2758 5.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3813 -37.6626 4.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2995 -36.9711 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4887 -35.9138 2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9638 -31.2461 8.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5784 -29.2816 6.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6684 -29.9769 8.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7862 -29.8742 5.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2571 -33.2958 7.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2033 -33.9718 6.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1237 -33.2798 4.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0983 -31.9338 4.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3597 -31.1412 5.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4475 -31.8354 7.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5172 -35.4135 6.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8829 -36.0183 5.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8051 -35.3241 3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3632 -34.0549 3.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4411 -28.3156 6.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0233 -28.0712 7.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0327 -28.0877 6.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1582 -28.9948 6.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2473 -29.6858 7.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2046 -29.4492 8.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1108 -28.7630 8.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8853 -29.3867 5.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6494 -30.6424 5.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7388 -31.3317 6.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0597 -30.7422 8.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0100 -31.2474 4.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3290 -32.6838 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4196 -33.3727 5.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1849 -32.5978 7.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7155 -27.6748 6.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6315 -28.1544 7.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7205 -28.8469 8.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8881 -29.0388 9.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6168 -29.6901 9.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9104 -38.5083 3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9401 -36.9823 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8831 -36.6849 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9644 -37.3693 3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0996 -38.3352 4.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8281 -37.8231 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5854 -35.4155 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0964 -34.8187 3.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1835 -35.5062 4.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7503 -36.7679 4.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4537 -34.7154 5.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5069 -38.5674 4.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5163 -38.5890 3.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4317 -37.9031 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3414 -37.2105 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8254 -38.9840 4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6584 -37.6338 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8529 -24.1457 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6178 -17.5639 8.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0837 -18.6418 7.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3920 -18.5527 6.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3049 -17.3974 5.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5675 -14.0218 6.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9089 -13.9810 3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3109 -14.3860 5.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4848 -13.5684 3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4260 -14.0769 7.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1964 -14.5348 6.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6113 -14.4785 5.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2710 -13.9350 4.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7030 -13.6261 4.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2704 -13.7755 6.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6267 -15.4306 7.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -16.3209 7.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0901 -16.2527 6.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4365 -15.3140 5.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6180 -14.3652 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5235 -17.6415 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1586 -18.4968 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4870 -20.1936 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8443 -19.9980 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2116 -19.3931 3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7811 -18.1976 3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6485 -21.1613 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2695 -22.0849 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5607 -22.2818 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5127 -21.1383 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7339 -23.2228 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1496 -23.8256 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1323 -23.8907 2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5751 -23.2852 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2129 -16.1468 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6141 -15.4901 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5437 -16.1071 4.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6069 -17.4171 4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1605 -15.3828 5.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5435 -22.9640 6.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1298 -23.6307 4.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3835 -24.1183 4.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2622 -24.1406 5.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8328 -23.6887 6.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7025 -22.9149 5.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9633 -24.3490 2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3012 -24.3986 2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2144 -24.4302 3.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7150 -24.3977 5.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6966 -24.2591 3.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5212 -19.9593 8.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3896 -21.0153 7.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6167 -20.9320 6.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0561 -19.7857 5.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3272 -22.1394 7.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7165 -22.0145 5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 32 2 0 0 0 0 - 1 47 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 17 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 51 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 54 1 0 0 0 0 - 5 18 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 15 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 20 2 0 0 0 0 - 8 9 1 0 0 0 0 - 8 39 2 0 0 0 0 - 9 14 2 0 0 0 0 - 10 11 2 0 0 0 0 - 10 15 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 19 1 0 0 0 0 - 13 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18.9802 -7.5228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9802 -13.7433 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3100 -21.6956 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 12.2471 -22.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5330 -19.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4676 -19.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6314 -22.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5823 -22.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8682 -20.2964 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7270 -23.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0104 -22.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2471 -25.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3100 -27.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5469 -27.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8165 -27.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6150 -27.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9148 -25.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2007 -26.8355 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.0104 -25.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0456 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 1 0 0 0 - 4 3 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 1 0 0 0 - 5 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 2 0 0 0 0 -M CHG 2 1 1 9 -1 -M END -> -MSG.000 - -$$$$ - - -ISIS- 10310315102D - - 12 10 0 0 0 0 0 0 0 0999 V2000 - 8.0583 -2.4708 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5625 -1.9208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6057 -2.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9138 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3382 -2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6057 -3.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2220 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3382 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0300 -2.7815 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.4895 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4895 -1.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7977 -2.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 1 0 0 0 - 4 3 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 1 0 0 0 - 5 8 2 0 0 0 0 - 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C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5686 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6561 1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0967 0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5687 1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4583 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0134 0.0254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1279 0.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3930 -0.0688 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0134 -0.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0958 0.5625 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 8 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 7 1 0 0 0 0 -M CHG 2 9 -1 11 1 -M END -> -MSG - -$$$$ - - -ISIS- 08290311542D - - 11 9 0 0 0 0 0 0 0 0999 V2000 - 9.7897 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9311 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7897 -1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7658 -3.0937 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 13.9312 -1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8667 -2.5021 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 12.9009 -3.2579 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 14.9737 -3.1021 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5195 -3.3313 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 - 12.9009 -4.4578 0.0000 N 0 0 0 0 0 1 0 0 0 0 0 0 - 15.8167 -1.8750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 8 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 7 1 0 0 0 0 -M CHG 2 8 -1 11 1 -M END -> -MSG_NoH - -$$$$ - - -ISIS- 11120310312D - - 24 20 0 0 0 0 0 0 0 0999 V2000 - 7.4541 -1.7958 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9583 -1.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0015 -2.1472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3096 -1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7340 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0015 -2.9611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6178 -2.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7340 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4258 -2.1065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8853 -1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8853 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1935 -2.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4875 -5.5750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9917 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0349 -5.9264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3430 -5.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7674 -5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0349 -6.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6512 -5.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7674 -4.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4592 -5.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9187 -5.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9187 -4.7055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.2269 -5.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 2 0 0 0 0 - 3 2 1 1 0 0 0 - 4 3 1 0 0 0 0 - 4 7 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 1 0 0 0 - 5 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 15 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 16 19 1 0 0 0 0 - 15 17 1 0 0 0 0 - 15 18 1 1 0 0 0 - 17 20 2 0 0 0 0 - 17 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 -M CHG 4 1 1 9 -1 13 1 23 -1 -M END -> -msg2 - -$$$$ - - -ISIS- 10140317032D - - 54 81 0 0 0 0 0 0 0 0999 V2000 - 1.7504 -5.2537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9167 -6.1209 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3401 -4.7623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7504 -6.8517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3401 -7.4670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3228 -6.1209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6130 -7.5867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.2026 -7.0953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.2026 -5.3776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6130 -4.8904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.6302 -6.2365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.6027 -12.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6016 -13.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3164 -14.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0328 -13.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0300 -12.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3146 -12.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3121 -11.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7527 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7516 -6.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4664 -6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1828 -6.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1800 -5.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4646 -5.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4621 -4.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6629 -8.7995 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.8292 -9.6667 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2526 -8.3081 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.6629 -10.3975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2526 -11.0128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2353 -9.6667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5255 -11.1325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1151 -10.6411 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1151 -8.9234 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5255 -8.4362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5427 -9.7823 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.6361 -9.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6349 -10.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3497 -10.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0662 -10.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0633 -9.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3479 -9.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3455 -8.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7296 -12.2037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.8959 -13.0709 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3193 -11.7123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7296 -13.8017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3193 -14.4170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3020 -13.0709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5922 -14.5367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1818 -14.0453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1818 -12.3276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5922 -11.8404 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.6094 -13.1865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 7 1 0 0 0 0 - 20 21 1 0 0 0 0 - 2 8 1 0 0 0 0 - 21 22 2 0 0 0 0 - 2 9 1 0 0 0 0 - 22 23 1 0 0 0 0 - 2 10 1 0 0 0 0 - 23 24 2 0 0 0 0 - 24 19 1 0 0 0 0 - 2 11 1 0 0 0 0 - 24 25 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 27 32 1 0 0 0 0 - 27 33 1 0 0 0 0 - 27 34 1 0 0 0 0 - 27 35 1 0 0 0 0 - 27 36 1 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 27 31 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 31 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 1 0 0 0 0 - 32 36 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 1 0 0 0 0 - 10 11 1 0 0 0 0 - 37 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 12 13 2 0 0 0 0 - 39 40 2 0 0 0 0 - 40 41 1 0 0 0 0 - 13 14 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 37 1 0 0 0 0 - 42 43 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 17 18 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 19 20 2 0 0 0 0 - 44 45 1 0 0 0 0 - 44 46 1 0 0 0 0 - 44 47 1 0 0 0 0 - 45 50 1 0 0 0 0 - 45 51 1 0 0 0 0 - 45 52 1 0 0 0 0 - 45 53 1 0 0 0 0 - 45 54 1 0 0 0 0 - 45 47 1 0 0 0 0 - 45 48 1 0 0 0 0 - 45 49 1 0 0 0 0 - 45 46 1 0 0 0 0 - 46 49 1 0 0 0 0 - 47 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 50 54 1 0 0 0 0 - 50 51 1 0 0 0 0 - 51 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 1 0 0 0 0 -M END -> -Mult-Ferrocene - -$$$$ - - ACD/Labs0603041851 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 7.7923 -8.4247 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.3665 -9.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0271 -8.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2435 -9.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5565 -11.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3346 -11.5193 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.0513 -9.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0739 -13.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2056 -12.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 2 0 0 0 0 - 6 5 1 0 0 0 0 - 6 4 2 0 0 0 0 - 1 2 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 5 1 0 0 0 0 -M CHG 2 1 -1 6 1 -M END -> -munchnone - -$$$$ - - -ISIS- 10190520532D - - 14 14 0 0 0 0 0 0 0 0999 V2000 - 2.4171 -4.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6397 -2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3631 -5.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7234 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5264 0.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0566 -1.0508 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.2727 -6.7251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5722 -5.6599 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.7886 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9071 -4.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7736 -6.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9125 -7.5125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.9625 -8.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4083 -9.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 3 0 0 0 0 - 2 6 1 0 0 0 0 - 8 7 3 0 0 0 0 - 1 8 1 0 0 0 0 - 9 3 1 0 0 0 0 - 4 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 3 12 1 0 0 0 0 - 2 1 1 0 0 0 0 - 12 13 2 0 0 0 0 - 3 1 2 0 0 0 0 - 12 14 1 0 0 0 0 -M CHG 3 6 1 8 1 12 1 -M END -> -N#N_3a - -$$$$ - - -ISIS- 10190520542D - - 28 28 0 0 0 0 0 0 0 0999 V2000 - -1.4704 -5.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2478 -2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4756 -5.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8359 -2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4139 -0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8309 -1.5591 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -5.1602 -7.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3153 -6.1682 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.9011 -4.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0196 -4.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8861 -6.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1285 -0.4825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.7985 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5180 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7796 -4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0022 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7256 -4.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0859 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8361 0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4191 -0.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0898 -6.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9347 -5.1766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.1511 -3.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2696 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1361 -5.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2750 -7.0292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.3250 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7708 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 3 0 0 0 0 - 2 6 1 0 0 0 0 - 8 7 3 0 0 0 0 - 1 8 1 0 0 0 0 - 9 3 1 0 0 0 0 - 4 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 4 1 0 0 0 0 - 18 16 2 0 0 0 0 - 20 19 3 0 0 0 0 - 16 20 1 0 0 0 0 - 22 21 3 0 0 0 0 - 15 22 1 0 0 0 0 - 23 17 1 0 0 0 0 - 18 23 1 0 0 0 0 - 24 23 2 0 0 0 0 - 25 24 1 0 0 0 0 - 17 26 1 0 0 0 0 - 16 15 1 0 0 0 0 - 26 27 2 0 0 0 0 - 17 15 2 0 0 0 0 - 26 28 1 0 0 0 0 -M CHG 6 6 1 8 1 12 1 20 1 22 1 26 1 -M END -> -N#N_3ab - -$$$$ - - -ISIS- 10190520572D - - 30 30 0 0 0 0 0 0 0 0999 V2000 - -1.8912 -4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6686 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0548 -4.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4151 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8347 0.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2517 -0.5091 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -5.5810 -6.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7361 -5.1182 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.4803 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5988 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4653 -5.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7077 0.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.3777 2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0972 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1000 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3588 -3.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5814 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3048 -3.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6651 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4153 1.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9983 0.4825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6690 -5.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5139 -4.1266 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.7303 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8488 -2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7153 -4.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8542 -5.9792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3500 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3500 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10 15 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 3 0 0 0 0 - 2 6 1 0 0 0 0 - 8 7 3 0 0 0 0 - 1 8 1 0 0 0 0 - 9 3 1 0 0 0 0 - 4 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 19 17 2 0 0 0 0 - 21 20 3 0 0 0 0 - 17 21 1 0 0 0 0 - 23 22 3 0 0 0 0 - 16 23 1 0 0 0 0 - 24 18 1 0 0 0 0 - 19 24 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 18 27 1 0 0 0 0 - 17 16 1 0 0 0 0 - 27 28 2 0 0 0 0 - 18 16 2 0 0 0 0 - 27 29 1 0 0 0 0 - 12 4 1 0 0 0 0 - 25 30 1 0 0 0 0 -M CHG 6 6 1 8 1 12 1 21 1 23 1 27 1 -M END -> -N#N_3ab2 - -$$$$ - - -ISIS- 10190520512D - - 14 14 0 0 0 0 0 0 0 0999 V2000 - 2.3296 -3.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5522 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2756 -4.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6359 -1.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6139 1.2913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9691 -0.1341 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.3602 -5.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4847 -4.7432 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.7011 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8196 -3.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6861 -5.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9285 0.9425 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5985 3.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3180 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 2 0 0 0 0 - 6 5 3 0 0 0 0 - 2 6 1 0 0 0 0 - 8 7 3 0 0 0 0 - 1 8 1 0 0 0 0 - 9 3 1 0 0 0 0 - 4 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 4 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 2 0 0 0 0 -M CHG 3 6 1 8 1 12 1 -M END -> -N#N_3b - -$$$$ - - -ISIS- 07270513042D - - 24 25 0 0 0 0 0 0 0 0999 V2000 - -1.3298 -12.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4023 -12.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9850 -8.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4850 -7.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4637 -12.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3298 -11.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4023 -11.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4637 -10.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4023 -9.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3792 -14.8720 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3158 -9.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5068 -8.1109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4637 -13.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4637 -9.6054 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3465 -14.1512 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.1958 -10.6054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2683 -10.6054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8667 -12.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9392 -12.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3998 -9.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4865 -8.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0514 -7.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2934 -7.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3757 -8.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 8 2 0 0 0 0 - 6 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 13 15 2 0 0 0 0 - 1 18 1 0 0 0 0 - 2 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 22 1 0 0 0 0 - 4 23 1 0 0 0 0 - 14 24 1 0 0 0 0 -M CHG 2 10 -1 15 1 -M END -> -N_Minus_N_Plus - -$$$$ - - -ISIS- 07270512542D - - 25 26 0 0 0 0 0 0 0 0999 V2000 - 2.4785 -3.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2106 -3.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7933 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2933 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3446 -3.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4785 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2106 -2.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3446 -1.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2106 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6125 -5.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1241 -0.8872 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.3151 0.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3446 -4.9804 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3446 -0.9804 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4785 -5.4804 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.6125 -1.9804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0766 -1.9804 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9416 -3.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7475 -3.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2081 -0.6048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2948 0.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8597 0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1017 1.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8815 -5.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8076 -0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 8 2 0 0 0 0 - 6 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 3 0 0 0 0 - 13 15 1 0 0 0 0 - 1 18 1 0 0 0 0 - 2 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 3 21 1 0 0 0 0 - 4 22 1 0 0 0 0 - 4 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 14 25 1 0 0 0 0 -M CHG 2 11 -1 15 1 -M END -> -N_N_Plus - -$$$$ - - -ISIS- 10070317022D - - 16 14 0 0 0 0 0 0 0 0999 V2000 - 0.6940 2.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1639 2.0437 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.4859 1.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6339 1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8420 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5869 2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2684 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6561 1.3390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.0790 2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4388 2.2250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6964 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7986 1.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1812 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8631 2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6093 2.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8045 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6 7 2 0 0 0 0 - 6 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 16 1 0 0 0 0 -M CHG 3 2 1 8 -1 10 1 -M END -> -N_Plus - -$$$$ - - -ISIS- 03080208312D - - 18 18 0 0 0 0 0 0 0 0999 V2000 - -0.0375 -4.9375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8827 -4.4062 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8028 -4.9375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7230 -4.4062 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6431 -4.9375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1083 -5.8500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0792 -6.1208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.3250 -6.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5708 -6.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4583 -5.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8211 -4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8827 -3.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2736 -5.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7230 -3.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6703 -4.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7505 -6.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4304 -5.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3235 -7.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 2 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 15 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 18 1 0 0 0 0 -M END -> -N10H8 - -$$$$ - - ACD/Labs1020041738 - - 11 9 0 0 0 0 0 0 0 0 2 V2000 - 7.1910 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.8410 -6.3908 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.1227 -10.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9930 -10.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9282 -11.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8633 -10.1934 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.7985 -9.0761 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.0578 -11.3106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.0578 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 2 0 0 0 0 - 10 6 2 0 0 0 0 - 5 10 1 0 0 0 0 - 11 10 1 0 0 0 0 -M CHG 5 3 1 4 -1 8 1 9 -1 10 1 -M END -> -N3.000 - -$$$$ - - -ISIS- 04090312402D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - -0.3250 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3875 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1000 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8125 -0.5375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5250 -0.1208 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 2 0 0 0 0 -M CHG 2 4 1 5 -1 -M END -> -N3m - -$$$$ - - -ISIS- 11010214402D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - 12.8089 -2.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6108 -3.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4151 -4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4228 -4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6176 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8071 -2.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6186 -2.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0003 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0016 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1920 -0.7874 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.0042 0.6583 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 3 4 2 0 0 0 0 - 8 9 2 0 0 0 0 - 1 2 2 0 0 0 0 - 8 10 1 0 0 0 0 - 4 5 1 0 0 0 0 -M CHG 2 10 -1 11 1 -M END -> -Na-Salicylate - -$$$$ - - -CPSS- 1212901456 - - 10 11 0 0 0 0 0 0 0 0 0 - -3.7500 0.4800 0.0000 C 0 0 0 0 0 0 0 - -3.6100 1.3200 0.0000 C 0 0 0 0 0 0 0 - -2.8300 1.6200 0.0000 C 0 0 0 0 0 0 0 - -2.1700 1.0600 0.0000 C 0 0 0 0 0 0 0 - -2.3100 0.2400 0.0000 C 0 0 0 0 0 0 0 - -3.1100 -0.0800 0.0000 C 0 0 0 0 0 0 0 - -4.5500 0.1800 0.0000 C 0 0 0 0 0 0 0 - -5.2100 0.7200 0.0000 C 0 0 0 0 0 0 0 - -5.0700 1.5600 0.0000 C 0 0 0 0 0 0 0 - -4.2700 1.8600 0.0000 C 0 0 0 0 0 0 0 - 1 2 2 0 1 0 0 - 2 3 1 0 1 0 0 - 3 4 2 0 1 0 0 - 4 5 1 0 1 0 0 - 5 6 2 0 1 0 0 - 6 1 1 0 1 0 0 - 1 7 1 0 1 0 0 - 7 8 2 0 1 0 0 - 8 9 1 0 1 0 0 - 9 10 2 0 1 0 0 - 10 2 1 0 1 0 0 -> -NAPHTHAL - -$$$$ -145616 -BBtclserve11129917482D 0 0.00000 0.00000108954 -17774-87-7 - 53 56 0 0 0 0 0 0 0 0 1 V2000 - 5.4641 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4041 2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1961 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 3.8182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6750 -1.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8053 3.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7349 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3986 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1961 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8315 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9919 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3322 1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8726 -2.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2382 -3.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1412 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3856 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8675 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7705 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6765 -4.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1773 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6101 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1361 -0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3337 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6046 -5.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3695 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3333 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2292 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6308 -6.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5923 -5.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2015 -2.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8708 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8764 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5059 -4.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8899 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7496 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2830 -4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0284 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8623 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6059 -0.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0084 -4.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 5 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 2 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 2 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 2 0 0 0 0 - 10 18 1 0 0 0 0 - 11 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 14 22 1 0 0 0 0 - 16 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 18 25 1 0 0 0 0 - 22 26 2 0 0 0 0 - 22 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 2 0 0 0 0 - 28 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 32 34 2 0 0 0 0 - 33 35 1 0 0 0 0 - 33 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 36 39 1 0 0 0 0 - 36 40 1 0 0 0 0 - 37 41 1 0 0 0 0 - 37 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 40 44 1 0 0 0 0 - 42 45 1 0 0 0 0 - 42 46 1 0 0 0 0 - 43 47 1 0 0 0 0 - 44 48 1 0 0 0 0 - 44 49 1 0 0 0 0 - 46 50 1 0 0 0 0 - 47 51 1 0 0 0 0 - 47 52 2 0 0 0 0 - 49 53 1 0 0 0 0 - 8 11 1 0 0 0 0 - 12 16 2 0 0 0 0 - 15 18 1 0 0 0 0 - 46 49 1 0 0 0 0 -M END -> -NCI#145616-bigCycle - -$$$$ -#247057/696067 -ROtclserve11150015392D 0 0.00000 0.00000247057 -999-99-9 - 77 97 0 0 0 0 0 0 0 0 4 V2000 - 4.4988 -3.1022 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 5.2798 -2.5347 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.9814 -2.3913 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.0161 -2.3913 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.7178 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4817 -1.7022 0.0000 Ru 0 3 0 0 0 0 0 0 0 0 0 0 - 6.2758 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4988 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7228 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2696 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6223 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9643 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9990 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4647 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9732 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9385 0.0082 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 5.3954 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9322 2.2725 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.1785 3.2059 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.4202 2.9797 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.7696 2.0798 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 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1.7993 0.9068 H 0 0 0 - 1.4030 3.0672 0.0051 H 0 0 0 - 1.9450 1.6163 0.8822 H 0 0 0 - 2.2346 0.4319 -1.4184 H 0 0 0 - -0.2405 0.2152 -2.3955 H 0 0 0 - 0.0407 -2.6885 0.2193 H 0 0 0 - 3.6319 2.7235 -3.9348 H 0 0 0 - 4.1738 1.2725 -3.0577 H 0 0 0 - 2.6241 1.2563 -3.9330 H 0 0 0 - 2.9024 4.3880 -2.6740 H 0 0 0 - 1.3862 4.0809 -1.7936 H 0 0 0 - 2.9360 4.0971 -0.9183 H 0 0 0 - -0.8480 0.1620 -4.6864 H 0 0 0 - 0.0821 -2.7914 4.4401 H 0 0 0 - 0.9465 -1.4403 3.6683 H 0 0 0 - -0.8332 -1.4646 3.6851 H 0 0 0 - -0.8071 -4.7046 1.7907 H 0 0 0 - 0.9726 -4.6804 1.7738 H 0 0 0 - 0.0975 -4.7008 3.3237 H 0 0 0 - -4.4828 5.7560 -3.6521 H 0 0 0 - -1.7384 3.5429 -6.6496 H 0 0 0 - -3.3034 5.0705 -5.7306 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 29 1 0 - 2 5 1 0 - 3 6 1 0 - 3 30 1 0 - 3 31 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 5 10 2 0 - 6 11 2 0 - 6 32 1 0 - 7 12 1 0 - 7 13 1 0 - 8 14 2 0 - 8 33 1 0 - 9 15 2 0 - 9 34 1 0 - 11 16 1 0 - 11 17 1 0 - 12 18 2 0 - 12 19 1 0 - 13 20 1 0 - 14 21 1 0 - 14 18 1 0 - 15 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37 1 0 - 16 38 1 0 - 17 39 1 0 - 17 40 1 0 - 17 41 1 0 - 18 19 2 0 - 18 20 1 0 - 19 21 1 0 - 19 42 1 0 - 20 22 2 0 - 20 43 1 0 - 21 23 2 0 - 21 44 1 0 - 22 23 1 0 - 22 45 1 0 - 23 46 1 0 -> -NCI3DA99cs3tp.007 - -$$$$ -#3676/3714 -rtcorina 08199617273D -Corina 1.7 0002 26.07.1996 - 22 22 - -0.0187 1.5258 0.0104 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - -1.4440 -0.5551 0.0129 C 0 0 0 - 0.6539 -0.5194 -1.3035 C 0 0 0 - -1.3231 -2.0905 0.1639 C 0 0 0 - 0.7748 -2.0548 -1.1525 C 0 0 0 - -0.6713 -2.6058 -1.1416 C 0 0 0 - -0.6519 -4.0347 -1.1495 O 0 0 0 - 1.0039 1.9031 0.0027 H 0 0 0 - -0.5459 1.8868 -0.8726 H 0 0 0 - -0.5289 1.8773 0.9072 H 0 0 0 - 0.5505 -0.3752 0.8678 H 0 0 0 - -1.9969 -0.1386 0.8549 H 0 0 0 - -1.9451 -0.3095 -0.9235 H 0 0 0 - 0.0228 -0.2760 -2.1583 H 0 0 0 - 1.6421 -0.0767 -1.4285 H 0 0 0 - -0.6920 -2.3338 1.0187 H 0 0 0 - -2.3113 -2.5332 0.2889 H 0 0 0 - 1.3277 -2.4713 -1.9945 H 0 0 0 - 1.2759 -2.3004 -0.2161 H 0 0 0 - -1.2214 -2.2347 -2.0063 H 0 0 0 - -0.2376 -4.3040 -1.9807 H 0 0 0 - 1 2 1 0 - 1 9 1 0 - 1 10 1 0 - 1 11 1 0 - 2 3 1 0 - 2 4 1 0 - 2 12 1 0 - 3 5 1 0 - 3 13 1 0 - 3 14 1 0 - 4 6 1 0 - 4 15 1 0 - 4 16 1 0 - 5 7 1 0 - 5 17 1 0 - 5 18 1 0 - 6 7 1 0 - 6 19 1 0 - 6 20 1 0 - 7 8 1 0 - 7 21 1 0 - 8 22 1 0 -> -NCI3DA99cs3tp - -$$$$ -2918 -rtcorina 08199617263D -Corina 1.7 0002 26.07.1996 - 33 37 - 0.0021 -0.0041 0.0020 O 0 0 0 - -0.0146 1.2258 0.0088 C 0 0 0 - 1.1371 1.9164 0.0015 O 0 0 0 - -1.3184 1.9863 0.0144 C 0 0 0 - 0.7963 3.8677 0.0772 Ni 0 8 0 - -1.1439 3.2511 0.7122 N 0 3 0 - -0.1327 5.7859 -0.0228 N 0 3 0 - 1.1079 3.9729 2.0568 O 0 0 0 - 2.4835 4.8936 -0.1816 O 0 0 0 - 0.3230 3.8680 -1.8677 O 0 0 0 - -1.0187 3.0521 2.1756 C 0 0 0 - -2.0378 4.3681 0.4310 C 0 0 0 - -0.4845 5.9788 -1.4447 C 0 0 0 - 0.9774 6.6749 0.3473 C 0 0 0 - -1.3151 5.6912 0.8081 C 0 0 0 - -0.0934 4.1577 2.6480 C 0 0 0 - 2.1390 6.1719 -0.5123 C 0 0 0 - -0.8140 4.5885 -2.0039 C 0 0 0 - -0.3796 5.0457 3.4156 O 0 0 0 - 2.6881 6.8223 -1.3792 O 0 0 0 - -1.8585 4.3233 -2.5305 O 0 0 0 - -1.6274 2.1730 -1.0150 H 0 0 0 - -2.0783 1.3886 0.5198 H 0 0 0 - -1.9910 3.1467 2.6523 H 0 0 0 - -0.5809 2.0799 2.3867 H 0 0 0 - -2.2897 4.3777 -0.6301 H 0 0 0 - -2.9487 4.2665 1.0220 H 0 0 0 - -1.3548 6.6266 -1.5361 H 0 0 0 - 0.3570 6.4034 -1.9899 H 0 0 0 - 0.7367 7.7015 0.0959 H 0 0 0 - 1.2107 6.5666 1.4004 H 0 0 0 - -1.0330 5.6696 1.8606 H 0 0 0 - -1.9747 6.5378 0.6195 H 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 - 3 5 1 0 - 4 6 1 0 - 4 22 1 0 - 4 23 1 0 - 5 7 1 0 - 5 8 1 0 - 5 9 1 0 - 5 10 1 0 - 5 6 1 0 - 6 11 1 0 - 6 12 1 0 - 7 13 1 0 - 7 14 1 0 - 7 15 1 0 - 8 16 1 0 - 9 17 1 0 - 10 18 1 0 - 11 16 1 0 - 11 24 1 0 - 11 25 1 0 - 12 15 1 0 - 12 26 1 0 - 12 27 1 0 - 13 18 1 0 - 13 28 1 0 - 13 29 1 0 - 14 17 1 0 - 14 30 1 0 - 14 31 1 0 - 15 32 1 0 - 15 33 1 0 - 16 19 2 0 - 17 20 2 0 - 18 21 2 0 -> -NCI3DA99cs4tp-dif - -$$$$ -{Chlorotris[(purine-6-olato)-9.beta.-D-ribofuranoside-5'-} disodiummonophosphate\]titanium(IV)-trihydrate - -ISIS- 02130316543D - -110119 0 0 0 0 0 0 0 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0 0 - 53 70 1 0 0 0 0 - 54 70 1 0 0 0 0 - 2 72 1 0 0 0 0 - 3 73 1 0 0 0 0 - 4 74 1 0 0 0 0 - 9 75 1 0 0 0 0 - 11 76 1 0 0 0 0 - 13 77 1 0 0 0 0 - 14 78 1 0 0 0 0 - 15 79 1 0 0 0 0 - 16 80 1 0 0 0 0 - 16 81 1 0 0 0 0 - 19 82 1 0 0 0 0 - 22 83 1 0 0 0 0 - 23 84 1 0 0 0 0 - 25 85 1 0 0 0 0 - 26 86 1 0 0 0 0 - 30 87 1 0 0 0 0 - 32 88 1 0 0 0 0 - 34 89 1 0 0 0 0 - 36 90 1 0 0 0 0 - 37 91 1 0 0 0 0 - 38 92 1 0 0 0 0 - 39 93 1 0 0 0 0 - 39 94 1 0 0 0 0 - 45 95 1 0 0 0 0 - 46 96 1 0 0 0 0 - 48 97 1 0 0 0 0 - 49 98 1 0 0 0 0 - 50 99 1 0 0 0 0 - 55100 1 0 0 0 0 - 57101 1 0 0 0 0 - 59102 1 0 0 0 0 - 60103 1 0 0 0 0 - 61104 1 0 0 0 0 - 62105 1 0 0 0 0 - 62106 1 0 0 0 0 - 65107 1 0 0 0 0 - 68108 1 0 0 0 0 - 69109 1 0 0 0 0 -M CHG 8 2 1 7 1 8 1 19 1 20 -1 21 -1 25 1 31 1 -M CHG 8 43 -1 44 -1 48 1 53 1 54 1 65 1 66 -1 67 -1 -M CHG 2 71 -1 110 1 -M RAD 1 71 2 -M END -> -nci639097x8159 - -$$$$ - - ACD/Labs0702041032 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 7.4503 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -7.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 3 1 -M END -> -NCO - -$$$$ - - ACD/Labs0702041408 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -18.6425 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7308 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -18.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -23.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -23.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -22.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 3 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 -M CHG 1 2 1 -M END -> -NCO2 - -$$$$ - - -ISIS- 01310315392D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 2.4250 -1.5369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2518 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2518 0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 1.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.5982 0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5982 -0.8595 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4250 -2.8916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.2518 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5982 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4250 2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7702 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 1 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 4 10 1 1 0 0 0 - 11 6 1 1 0 0 0 -M END -> -neomenthol - -$$$$ - - ACD/Labs0218041140 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -7.1910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.2605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.5818 -6.1203 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5999 -8.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9750 -9.0169 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9813 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 -M CHG 5 1 1 5 1 6 -1 8 -1 12 -1 -M END -> -neutr-01 - -$$$$ - - ACD/Labs0218041141 - - 13 12 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -7.1910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.2605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.5818 -6.1203 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5999 -8.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9750 -9.0169 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9813 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8610 -8.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 1 1 0 0 0 0 -M CHG 5 1 1 5 1 6 -1 8 -1 12 -1 -M END -> -neutr-02 - -$$$$ - - ACD/Labs0218041144 - - 13 12 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -7.1910 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 - 7.9913 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.2605 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.5818 -6.1203 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5999 -8.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9750 -9.0169 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9813 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8610 -8.7915 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 1 1 0 0 0 0 -M CHG 5 5 1 6 -1 8 -1 12 -1 13 1 -M END -> -neutr-03 - -$$$$ - - -ISIS- 09160212042D - -221196 0 0 0 0 0 0 0 0999 V2000 - 0.2458 -0.0667 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - -0.8792 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9958 0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2708 -0.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5250 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2958 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5208 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1833 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1833 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2833 -0.5292 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2875 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2208 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3458 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5583 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8735 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2097 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6896 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6271 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2139 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1917 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5625 -3.5625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - -5.0958 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0958 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5667 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5000 -3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7250 -3.6292 0.0000 S 0 3 2 0 0 0 0 0 0 0 0 0 - -1.2583 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2583 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7292 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -3.6292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9875 -3.7167 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4542 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4542 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9833 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0500 -3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9833 -3.8125 0.0000 Se 0 3 0 0 0 0 0 0 0 0 0 0 - 6.4500 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4500 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9792 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0458 -3.8125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8625 -22.9917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 9.8292 -21.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3292 -23.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8583 -24.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9250 -22.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8943 -22.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4688 -22.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5005 -21.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0750 -21.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6083 -23.0083 0.0000 N 0 3 2 0 0 0 0 0 0 0 0 0 - 14.5750 -21.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0750 -23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6042 -24.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6708 -23.0083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.6401 -22.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2146 -22.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2464 -22.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8209 -21.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3583 -13.7833 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - -2.3917 -12.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8917 -14.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3625 -15.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2958 -13.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3266 -13.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7521 -12.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7203 -12.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1458 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3875 -13.8000 0.0000 P 0 3 2 0 0 0 0 0 0 0 0 0 - 2.3542 -12.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8542 -14.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3833 -15.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4500 -13.8000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.4193 -13.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9938 -12.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0255 -12.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4000 -11.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6917 -3.5958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 10.1583 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1583 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6875 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7542 -3.5958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5292 -3.6625 0.0000 S 0 3 2 0 0 0 0 0 0 0 0 0 - 13.9958 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9958 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5250 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5917 -3.6625 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4708 -13.6167 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4375 -12.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9375 -14.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4667 -15.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5333 -13.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5026 -13.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0771 -12.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1089 -12.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6834 -11.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2167 -13.6333 0.0000 P 0 3 2 0 0 0 0 0 0 0 0 0 - 12.1833 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6833 -14.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2125 -15.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2792 -13.6333 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 11.2484 -13.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8229 -12.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8547 -12.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4292 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0 0 - 33 34 1 0 0 0 0 -201205 2 0 0 0 0 - 93 94 1 0 0 0 0 - 1 3 1 0 0 0 0 -206207 1 1 0 0 0 - 94 95 1 0 0 0 0 -206208 1 0 0 0 0 - 31 35 2 0 0 0 0 -208209 1 0 0 0 0 -206210 2 0 0 0 0 - 96 97 1 1 0 0 0 -207211 1 0 0 0 0 - 1 4 1 0 0 0 0 - 96 98 1 0 0 0 0 -212213 1 1 0 0 0 - 36 37 1 1 0 0 0 -212214 1 0 0 0 0 - 98 99 1 0 0 0 0 -214215 1 0 0 0 0 - 3 4 1 0 0 0 0 -212216 1 0 0 0 0 - 96100 1 0 0 0 0 - 36 38 1 0 0 0 0 -217218 1 1 0 0 0 - 96101 1 0 0 0 0 -217219 1 0 0 0 0 -219220 1 0 0 0 0 -101102 1 0 0 0 0 -217221 1 0 0 0 0 -M CHG 8 26 1 30 -1 36 1 40 -1 50 1 54 -1 68 1 72 -1 -M CHG 8 82 1 86 -1 96 1 100 -1 114 1 118 -1 132 1 136 -1 -M CHG 8 150 1 154 -1 192 -1 197 -1 202 1 207 -1 212 1 213 -1 -M CHG 4 216 -1 217 1 218 -1 221 -1 -M END -> -NewStereo - -$$$$ - - -ISIS- 09160212262D - - 10 8 0 0 0 0 0 0 0 0999 V2000 - -2.9708 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9083 0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6375 -0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1292 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4917 0.3708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7625 -0.6542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.3000 1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3625 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 2 4 2 0 0 0 0 - 7 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 9 10 1 0 0 0 0 -M CHG 2 7 1 8 -1 -M END -> -NewStereo2 - -$$$$ - - -ISIS- 09160218152D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 10.0125 -0.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.0083 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0750 -0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2583 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9250 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4750 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 4 1 1 0 0 0 - 2 5 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 6 2 0 0 0 0 -M END -> -NewStereo3 - -$$$$ - - -ISIS- 06140209352D - - 85 86 0 0 0 0 0 0 0 0999 V2000 - -2.7931 1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7942 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8752 0.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9505 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9533 1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8770 2.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8805 3.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3403 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3391 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2581 0.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1829 0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1800 1.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2563 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2528 3.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7082 -3.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6446 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0224 -4.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3785 -4.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2102 -5.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1406 -5.3120 0.0000 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 - 5.8673 -9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7285 -8.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4006 -7.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3397 -7.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7183 -7.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0268 -7.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6655 -12.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1930 -12.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1393 -11.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1969 -11.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5272 -12.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4470 -12.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3055 -11.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9732 -10.9462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9156 -10.9499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5853 -11.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8319 2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8308 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7498 0.5806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6745 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6717 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7480 2.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7445 3.7711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8376 -3.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9012 -3.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5683 -4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1674 -4.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3357 -5.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4052 -5.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3727 -5.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3809 -2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3643 -2.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7207 -10.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5797 -11.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4409 -10.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1130 -9.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0521 -9.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4307 -9.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7392 -9.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4458 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4458 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3579 -1.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2824 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2824 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3579 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 36 37 1 0 0 0 0 - 37 33 1 0 0 0 0 - 37 38 2 0 0 0 0 - 36 39 1 0 0 0 0 - 33 34 2 0 0 0 0 - 11 12 2 0 0 0 0 - 1 2 2 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 44 40 2 0 0 0 0 - 44 45 1 0 0 0 0 - 43 46 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 47 48 2 0 0 0 0 - 48 49 1 0 0 0 0 - 49 50 1 0 0 0 0 - 50 51 2 0 0 0 0 - 51 47 1 0 0 0 0 - 15 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 19 21 2 0 0 0 0 - 20 21 1 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 55 1 0 0 0 0 - 55 56 1 0 0 0 0 - 56 52 2 0 0 0 0 - 15 22 2 0 0 0 0 - 16 23 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 6 7 1 0 0 0 0 - 57 58 2 0 0 0 0 - 58 59 1 0 0 0 0 - 59 60 1 0 0 0 0 - 60 61 2 0 0 0 0 - 61 62 1 0 0 0 0 - 62 57 1 0 0 0 0 - 62 63 2 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 24 27 2 0 0 0 0 - 26 28 2 0 0 0 0 - 27 29 1 0 0 0 0 - 64 65 1 0 0 0 0 - 65 66 1 0 0 0 0 - 64 67 2 0 0 0 0 - 66 68 2 0 0 0 0 - 67 69 1 0 0 0 0 - 68 70 1 0 0 0 0 - 69 70 2 0 0 0 0 - 64 71 1 0 0 0 0 - 65 72 2 0 0 0 0 - 67 70 1 0 0 0 0 - 28 30 1 0 0 0 0 - 29 30 2 0 0 0 0 - 24 31 1 0 0 0 0 - 25 32 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 8 1 0 0 0 0 - 73 74 1 0 0 0 0 - 74 75 2 0 0 0 0 - 75 76 1 0 0 0 0 - 76 77 1 0 0 0 0 - 77 73 2 0 0 0 0 - 77 78 1 0 0 0 0 - 76 79 2 0 0 0 0 - 80 81 1 0 0 0 0 - 13 14 2 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 80 85 2 0 0 0 0 - 81 82 1 0 0 0 0 - 82 83 1 0 0 0 0 - 83 84 1 0 0 0 0 - 84 85 1 0 0 0 0 -M END -> -NewTaut-r - -$$$$ - - -ISIS- 06130218482D - - 79 79 0 0 0 0 0 0 0 0999 V2000 - -1.4098 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4109 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4919 -3.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4328 -2.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4300 -1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4937 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4972 -0.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7236 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7224 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6414 -3.1319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5662 -2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5633 -1.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6396 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6361 0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3249 -6.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7387 -6.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4057 -7.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9952 -7.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1731 -8.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7573 -8.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2102 -9.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7817 -5.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2017 -5.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6459 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7095 -6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3766 -7.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9757 -7.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1440 -8.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2135 -8.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1810 -9.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1892 -5.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1726 -5.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4126 -12.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4464 -13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3076 -12.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9797 -11.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0812 -11.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7026 -10.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6059 -10.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3915 -12.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2506 -13.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1118 -12.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7839 -11.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7230 -11.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1016 -10.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4101 -10.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7178 -16.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5763 -15.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2440 -14.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1864 -14.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1439 -15.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8303 -16.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6888 -15.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3565 -14.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2989 -14.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9686 -15.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2152 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2141 -2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1331 -2.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0578 -2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0550 -1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1313 -0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1278 0.2628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2209 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2845 -6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9516 -7.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5507 -7.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7190 -8.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7885 -8.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7560 -9.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7642 -5.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7476 -5.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8874 -12.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7464 -12.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6076 -12.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2797 -11.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2188 -11.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5974 -10.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9059 -10.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12 13 1 0 0 0 0 - 13 8 1 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 37 1 0 0 0 0 - 37 33 1 0 0 0 0 - 1 2 2 0 0 0 0 - 37 38 2 0 0 0 0 - 13 14 2 0 0 0 0 - 36 39 1 0 0 0 0 - 40 41 1 0 0 0 0 - 2 3 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 41 42 2 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 44 40 2 0 0 0 0 - 3 4 2 0 0 0 0 - 44 45 1 0 0 0 0 - 15 18 1 0 0 0 0 - 43 46 2 0 0 0 0 - 47 48 2 0 0 0 0 - 17 19 1 0 0 0 0 - 4 5 1 0 0 0 0 - 18 20 2 0 0 0 0 - 48 49 1 0 0 0 0 - 49 50 1 0 0 0 0 - 50 51 2 0 0 0 0 - 51 47 1 0 0 0 0 - 52 53 1 0 0 0 0 - 19 21 2 0 0 0 0 - 20 21 1 0 0 0 0 - 5 6 2 0 0 0 0 - 15 22 2 0 0 0 0 - 6 1 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 55 1 0 0 0 0 - 55 56 1 0 0 0 0 - 56 52 2 0 0 0 0 - 16 23 1 0 0 0 0 - 57 58 2 0 0 0 0 - 6 7 1 0 0 0 0 - 58 59 1 0 0 0 0 - 24 25 1 0 0 0 0 - 59 60 1 0 0 0 0 - 60 61 2 0 0 0 0 - 25 26 1 0 0 0 0 - 61 62 1 0 0 0 0 - 62 57 1 0 0 0 0 - 62 63 2 0 0 0 0 - 24 27 2 0 0 0 0 - 8 9 2 0 0 0 0 - 64 65 1 0 0 0 0 - 26 28 2 0 0 0 0 - 65 66 1 0 0 0 0 - 64 67 2 0 0 0 0 - 27 29 1 0 0 0 0 - 66 68 2 0 0 0 0 - 9 10 1 0 0 0 0 - 67 69 1 0 0 0 0 - 28 30 1 0 0 0 0 - 68 70 1 0 0 0 0 - 69 70 2 0 0 0 0 - 29 30 2 0 0 0 0 - 64 71 1 0 0 0 0 - 65 72 2 0 0 0 0 - 73 74 1 0 0 0 0 - 24 31 1 0 0 0 0 - 10 11 1 0 0 0 0 - 25 32 2 0 0 0 0 - 33 34 2 0 0 0 0 - 74 75 2 0 0 0 0 - 75 76 1 0 0 0 0 - 76 77 1 0 0 0 0 - 77 73 2 0 0 0 0 - 11 12 2 0 0 0 0 - 77 78 1 0 0 0 0 - 76 79 2 0 0 0 0 -M END -> -NewTaut - -$$$$ - - -ISIS- 07080414572D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 3.2266 -4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4263 -3.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0183 -6.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5565 -2.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3302 -4.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2759 -6.4695 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6 5 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 5 1 0 0 0 0 - 1 5 1 0 0 0 0 -M END -> -NH4-disc - -$$$$ -1,3-Benzodioxole-5-ethanamine, N,à-dimethyl- - -NISTMS-12099911132D 1 1.0 0.0 - - 14 15 0 0 0 0 0 0 0 0 0 - -0.0830 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 - -0.0830 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 - -0.7884 -0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 - -0.7884 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.6224 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 - -1.5352 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 - -1.5352 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 - -2.2821 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 - -2.2821 -0.0415 0.0000 O 0 0 0 0 0 0 0 0 0 - -2.7800 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.3693 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.3693 0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 - 2.0746 1.4108 0.0000 N 0 0 0 0 0 0 0 0 0 - 2.7800 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 6 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 1 0 0 0 0 -> -nistms - -$$$$ - - -ISIS- 09080309022D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 3.1736 -1.3083 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 3.1724 -2.3940 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 4.1081 -2.9402 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 5.0537 -2.3935 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 5.0508 -1.3047 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - 4.1063 -0.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1080 0.3211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.0462 0.8649 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.1631 0.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 2 0 0 0 0 -M CHG 2 7 1 8 -1 -M END -> -nitrobenzene-NoH - -$$$$ - - -ISIS- 09080309142D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - -3.1264 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1276 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8628 -4.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5880 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5909 -2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8646 -1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8629 0.0503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.5996 0.7816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -3.1369 0.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 2 0 0 0 0 -M CHG 2 7 1 8 -1 -M END -> -nitrobenzene - -$$$$ - - -ISIS- 10230210162D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 2.5 0.0 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5 1.4 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2 2.0 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0 1.4 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2 3.4 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5 4.0 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0 4.0 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 -M CHG 2 5 1 7 -1 -M END -> -Nitrobutane - -$$$$ - - -ISIS- 04090312592D - - 8 7 0 0 0 0 0 0 0 0999 V2000 - 5.1667 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8792 -6.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.5917 -5.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3042 -5.5625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.0167 -5.1458 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8750 -7.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8708 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8667 -8.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 2 0 0 0 0 -G 3 2 -N3 -G 6 2 -NCO -M CHG 2 4 1 5 -1 -M STY 2 1 SUP 2 SUP -M SLB 2 1 1 2 2 -M SAL 1 3 3 4 5 -M SBL 1 1 1 -M SDI 1 4 6.4500 -6.2900 6.2500 -5.9300 -M SMT 1 N3 -M SBV 1 1 -0.7200 -0.4200 -M SAL 2 3 6 7 8 -M SBL 2 1 4 -M SDI 2 4 5.6700 -6.9400 6.0700 -6.9400 -M SMT 2 NCO -M SBV 2 4 0.0000 0.8200 -M END -> -NNN - -$$$$ - - ACD/Labs1020041138 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 9.8510 -4.2605 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -6.6613 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.5110 -6.6613 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8510 -8.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 1 0 0 0 - 5 3 1 0 0 0 0 - 1 3 1 0 0 0 0 -M CHG 2 3 1 4 -1 -M END -> -NO-stereo - -$$$$ - - ACD/Labs0701041520 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 15.4415 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -5.8610 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.1115 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 -M CHG 1 2 -1 -M END -> -NO2 - -$$$$ - - ACD/Labs0701041713 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 15.4415 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -7.4503 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 18.9018 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8323 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 3 1 -M END -> -NO2H - -$$$$ - - ACD/Labs1209041856 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 9.8510 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -6.9205 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 10.6513 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -11.1810 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7815 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -12.7815 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 -M CHG 3 2 -1 4 1 6 -1 -M END -> -NO2Minus - -$$$$ - - ACD/Labs1209041909 - - 13 12 0 0 0 0 0 0 0 0 2 V2000 - 9.6312 -3.2716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.6312 -1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9086 -4.1322 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9813 -4.7903 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.9118 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -6.9205 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 10.6513 -11.1810 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7815 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -12.7815 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.1910 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -6.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -9.3213 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 8 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 11 1 0 0 0 0 - 5 7 1 0 0 0 0 -M CHG 7 1 1 3 -1 4 -1 7 -1 8 1 10 -1 13 -1 -M END -> -NO2Minus2 - -$$$$ - - ACD/Labs0621041342 - - 4 4 0 0 0 0 0 0 0 0 1 V2000 - 7.4503 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 2 0 0 0 0 - 1 4 2 0 0 0 0 -M END -> -noH - -$$$$ - - ACD/Labs0621041344 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 7.4503 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -5.5905 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 2 0 0 0 0 - 1 4 2 0 0 0 0 -M CHG 1 5 1 -M END -> -noH2 - -$$$$ - - ACD/Labs0621041352 - - 5 4 0 0 0 0 0 0 0 0 3 V2000 - 7.4503 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -5.5905 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 2 0 0 0 0 - 1 4 2 0 0 0 0 -M ISO 2 1 14 5 2 -M CHG 1 5 1 -M END -> -noH3 - -$$$$ - - -ISIS- 03280211472D - - 24 24 0 0 0 0 0 0 0 0999 V2000 - 8.9708 0.8833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.1542 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6375 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.6792 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7417 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7333 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0792 -9.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.2667 -8.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7500 -9.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.7917 -10.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8833 -10.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8458 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0208 -3.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.2042 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6875 -3.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.7292 -4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7917 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7833 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1708 -14.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.3583 -13.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8417 -14.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.8833 -15.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9750 -15.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9375 -13.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 1 0 0 0 - 11 9 1 0 0 0 0 - 3 4 1 1 0 0 0 - 12 7 1 0 0 0 0 - 5 3 1 0 0 0 0 - 13 14 1 6 0 0 0 - 15 14 1 6 0 0 0 - 6 1 1 0 0 0 0 - 13 16 1 1 0 0 0 - 15 16 1 1 0 0 0 - 1 2 1 6 0 0 0 - 17 15 1 0 0 0 0 - 18 13 1 0 0 0 0 - 7 8 1 6 0 0 0 - 3 2 1 6 0 0 0 - 19 20 1 6 0 0 0 - 9 8 1 6 0 0 0 - 21 20 1 6 0 0 0 - 19 22 1 1 0 0 0 - 21 22 1 1 0 0 0 - 7 10 1 1 0 0 0 - 23 21 1 0 0 0 0 - 9 10 1 1 0 0 0 - 24 19 1 0 0 0 0 -M END -> -non-chiral-O - -$$$$ - - ACD/Labs0826041354 - - 12 12 0 0 0 0 0 0 0 0 2 V2000 - 7.7208 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0953 -8.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2255 -10.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6263 -9.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7553 -8.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6745 -11.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2950 -6.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 3 2 1 1 0 0 0 - 4 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 1 0 0 0 - 9 8 1 1 0 0 0 - 10 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 7 1 0 0 0 0 -M ISO 2 5 13 11 13 -M END -> -non-chiral_sp3 - -$$$$ - - -ISIS- 12160310192D - - 30 30 0 0 0 0 0 0 0 0999 V2000 - 1.2208 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2208 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9329 -4.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.6490 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6490 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9329 -3.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.9250 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4417 -3.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4417 -4.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9250 -5.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5042 -4.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5042 -3.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.3375 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5083 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3333 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6542 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2667 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8500 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2375 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8500 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4333 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7208 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5083 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6833 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5000 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8833 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2125 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0875 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0833 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14 15 1 0 0 0 0 - 1 6 1 0 0 0 0 - 8 16 1 0 0 0 0 - 5 8 1 1 0 0 0 - 8 17 1 0 0 0 0 - 1 2 2 0 0 0 0 - 17 18 1 0 0 0 0 - 4 9 1 1 0 0 0 - 9 19 1 0 0 0 0 - 2 3 1 0 0 0 0 - 9 20 1 0 0 0 0 - 3 10 1 1 0 0 0 - 20 21 1 0 0 0 0 - 3 4 1 0 0 0 0 - 10 22 1 0 0 0 0 - 2 11 1 1 0 0 0 - 10 23 1 0 0 0 0 - 4 5 2 0 0 0 0 - 23 24 1 0 0 0 0 - 1 12 1 1 0 0 0 - 11 25 1 0 0 0 0 - 5 6 1 0 0 0 0 - 11 26 1 0 0 0 0 - 7 13 1 0 0 0 0 - 26 27 1 0 0 0 0 - 12 28 1 0 0 0 0 - 7 14 1 0 0 0 0 - 12 29 1 0 0 0 0 - 6 7 1 1 0 0 0 - 29 30 1 0 0 0 0 -M END -> -non-contig-numbers - -$$$$ - - ACD/Labs1113051419 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 6.9205 -5.0608 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.2505 -9.0508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -7.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8423 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2318 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 6 1 0 0 0 0 -M CHG 3 1 -1 2 1 6 1 -M END -> -noname01 - -$$$$ - - ACD/Labs0114041112 - - 6 5 0 0 0 0 0 0 0 0 4 V2000 - 2.9648 -24.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2532 -24.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9598 -23.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6273 -25.8519 0.0000 N 0 5 0 0 0 4 0 0 0 0 0 0 - 5.6802 -26.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8187 -25.1592 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 -M CHG 2 4 -1 6 1 -M END -> -noname03 - -$$$$ - - -ISIS- 11160419502D - - 29 28 0 0 0 0 0 0 0 0999 V2000 - 2.0870 -4.1377 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0870 -3.2430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.5454 -5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0479 -4.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3390 -4.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3128 -2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8590 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4822 -5.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7014 -3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4416 -5.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3128 -1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9252 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7819 -6.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6685 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6895 -6.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5388 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7677 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4010 -6.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1028 -3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7599 -7.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2373 -1.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8160 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2373 -3.2430 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6957 -4.1056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2593 -3.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8204 -2.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3519 -4.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1944 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2346 -4.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 1 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 11 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 20 1 0 0 0 0 - 16 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 24 28 1 0 0 0 0 - 24 29 1 0 0 0 0 -M END -> -nonchiral - -$$$$ - - ACD/Labs1026041526 - - 6 4 0 0 0 0 0 0 0 0 2 V2000 - 12.5110 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -8.7915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -3.9900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 1 0 0 0 - 4 2 1 0 0 0 0 - 5 3 1 0 0 0 0 -M CHG 1 6 1 -M END -> -NonTautProton - -$$$$ - - ACD/Labs0721051006 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 4.6578 -11.2809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7229 -9.4360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.7881 -7.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9183 -7.5911 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9835 -5.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9183 -3.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1137 -5.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 2 0 0 0 0 -M CHG 2 2 1 4 1 -M END -> -norm_N3_Feature - -$$$$ - - ACD/Labs1018051557 - - 20 20 0 0 0 0 0 0 0 0 2 V2000 - 2.6071 -15.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -13.9199 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.7653 -12.7195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7653 -10.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -9.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5739 -9.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5739 -6.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -6.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7653 -5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6071 -5.5172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.3207 -15.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3999 -14.3016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4790 -13.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4790 -10.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3999 -9.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5581 -9.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5581 -7.0993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3999 -7.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4790 -5.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3207 -5.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 2 0 0 0 0 - 9 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 10 8 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 15 1 0 0 0 0 - 19 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 20 18 2 0 0 0 0 -M CHG 2 2 1 10 -1 -M END -> -NormNeqInp - -$$$$ - - ACD/Labs1018051628 - - 10 10 0 0 0 0 0 0 0 0 2 V2000 - 2.6071 -15.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -13.9199 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.7653 -12.7195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7653 -10.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -9.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5739 -9.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5739 -6.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6862 -6.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7653 -5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6071 -5.5172 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 2 0 0 0 0 - 9 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 10 8 1 0 0 0 0 -M CHG 2 2 1 10 -1 -M END -> -NormNeqInp2 - -$$$$ - - ACD/Labs1213021720 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 8.7573 -10.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7573 -9.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4573 -8.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2573 -9.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4573 -7.2780 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 8.7573 -6.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2573 -6.6780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.4480 -5.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 1 0 0 0 -M CHG 1 7 -1 -M END -> -NPlus - -$$$$ - - ACD/Labs0604041001 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 9.3213 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.0608 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 3.1897 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -7.9913 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.6513 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -7.1910 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -10.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 2 0 0 0 0 - 8 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 3 6 2 0 0 0 0 - 2 8 2 0 0 0 0 - 1 3 1 0 0 0 0 - 10 3 1 0 0 0 0 - 11 2 1 0 0 0 0 - 12 8 1 0 0 0 0 -M CHG 2 3 1 7 1 -M END -> -NPplus - -$$$$ -NSC 1 -ROtclserve09080314563D 0 0.00000 0.00000 1 - - 15 15 0 0 0 0 0 0 0 0999 V2000 - -2.2423 1.0418 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7534 -0.5594 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0858 0.6711 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7730 -0.7725 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0079 1.6639 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5032 -1.1815 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2841 1.2548 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5970 -0.1888 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8888 -1.7853 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2208 2.7193 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7319 -2.2370 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0838 1.9807 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1581 -2.0307 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7559 -1.3699 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5597 -2.6879 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 2 8 2 0 0 0 0 - 3 5 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 1 0 0 0 0 - 4 6 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 7 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 9 15 1 0 0 0 0 -M END -> -NSC-1 - -$$$$ -#10024/NSC 10218 -ROtclserve09080316533D 0 0.00000 0.00000 10024 - - 14 13 0 0 0 0 0 0 0 0999 V2000 - 0.0145 0.0000 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0393 0.0000 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5172 0.0000 -0.1217 B 0 2 0 0 0 0 0 0 0 0 0 0 - -2.0775 0.9880 0.2956 H 0 5 0 0 0 0 0 0 0 0 0 0 - -1.5469 -0.0000 -1.3313 H 0 5 0 0 0 0 0 0 0 0 0 0 - -2.0775 -0.9880 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6947 1.1994 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6947 -1.1994 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6679 1.1994 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1900 2.0894 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7310 1.1994 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6679 -1.1994 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7310 -1.1994 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1900 -2.0894 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 6 1 0 0 0 0 - 1 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 1 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 5 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 14 1 0 0 0 0 -M CHG 3 3 2 4 -1 5 -1 -M END -> -NSC-10218 - -$$$$ -#10025/NSC 10219 -ROtclserve09080316533D 0 0.00000 0.00000 10025 - - 15 15 0 0 0 0 0 0 0 0999 V2000 - -1.8307 -0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1209 1.1911 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1209 -1.1911 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2605 1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2605 -1.1518 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8159 -0.0000 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4126 -0.0000 0.0001 B 0 2 0 0 0 0 0 0 0 0 0 0 - 0.9026 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8160 0.9880 -0.5702 H 0 5 0 0 0 0 0 0 0 0 0 0 - 2.8160 -0.9879 -0.5703 H 0 5 0 0 0 0 0 0 0 0 0 0 - -2.9107 -0.0000 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6411 2.1376 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6411 -2.1376 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8207 2.0752 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8207 -2.0752 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 8 1 0 0 0 0 - 1 3 2 0 0 0 0 - 3 5 1 0 0 0 0 - 2 4 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 5 15 1 0 0 0 0 -M CHG 3 7 2 9 -1 10 -1 -M END -> -NSC-10219 - -$$$$ -NSC 102352 -ROtclserve09090312093D 0 0.00000 0.00000 80793 - - 22 22 0 0 0 0 0 0 0 0999 V2000 - -1.4668 0.1603 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1718 0.6458 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5828 -0.4993 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9867 1.7602 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8132 -0.5180 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2105 1.7380 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6228 0.6003 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5466 -1.9240 0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8579 -1.3142 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8694 -0.1331 -0.0490 P 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2730 0.6086 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8200 1.4439 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2144 0.6654 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6679 2.6505 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1359 -1.4062 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8456 2.6113 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5792 0.5863 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4810 -2.1550 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4891 -0.7956 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7163 1.9378 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0845 2.1952 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0764 0.8358 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 8 1 0 0 0 0 - 3 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 1 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 6 7 2 0 0 0 0 - 5 7 1 0 0 0 0 - 4 6 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 10 1 0 0 0 0 - 8 9 1 0 0 0 0 - 2 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 5 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 12 22 1 0 0 0 0 -M END -> -NSC-102352 - -$$$$ - - -ISIS- 09180309332D - - 53 55 0 0 0 0 0 0 0 0999 V2000 - 0.4702 -6.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3363 -5.6125 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - -0.3958 -6.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0298 -5.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9702 -6.9785 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.1940 -5.9225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4908 -4.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7956 -5.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2717 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5765 -5.3830 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 8.0772 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6897 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9070 -4.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2780 -6.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5152 -7.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3301 -6.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8272 -6.3333 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 - 10.1904 -7.2836 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 11.4953 -8.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9713 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2761 -8.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4889 -6.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9892 -4.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1744 -5.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5682 -7.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2814 -8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6897 -8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5744 -4.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0746 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3548 -5.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6969 -3.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7125 -3.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1837 -2.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1833 -3.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5545 -3.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5832 -2.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7794 -5.4665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3662 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8004 -8.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5339 -8.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1285 -8.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0587 -9.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6923 -6.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4121 -6.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1925 -8.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9917 -7.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4008 -5.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9666 -4.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2913 -3.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2416 -9.1385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1837 -9.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5832 -9.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4962 -9.0219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 18 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 17 24 1 0 0 0 0 - 17 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 18 27 1 0 0 0 0 - 13 17 1 0 0 0 0 - 16 17 1 0 0 0 0 - 23 24 1 0 0 0 0 - 26 27 1 0 0 0 0 - 7 28 1 0 0 0 0 - 8 29 1 0 0 0 0 - 8 30 1 0 0 0 0 - 9 31 1 0 0 0 0 - 9 32 1 0 0 0 0 - 11 33 1 0 0 0 0 - 11 34 1 0 0 0 0 - 12 35 1 0 0 0 0 - 12 36 1 0 0 0 0 - 14 37 1 0 0 0 0 - 14 38 1 0 0 0 0 - 15 39 1 0 0 0 0 - 15 40 1 0 0 0 0 - 19 41 1 0 0 0 0 - 19 42 1 0 0 0 0 - 20 43 1 0 0 0 0 - 20 44 1 0 0 0 0 - 21 45 1 0 0 0 0 - 22 46 1 0 0 0 0 - 22 47 1 0 0 0 0 - 23 48 1 0 0 0 0 - 23 49 1 0 0 0 0 - 26 50 1 0 0 0 0 - 26 51 1 0 0 0 0 - 27 52 1 0 0 0 0 - 27 53 1 0 0 0 0 -M CHG 5 2 1 5 -1 10 1 17 2 18 1 -M END -> -NSC-103023a - -$$$$ -103030 -ROtclserve11150010152D 0 0.00000 0.00000 80507 -999-99-9 - 39 41 0 0 0 0 0 0 0 0 3 V2000 - 2.8660 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.2668 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5758 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5758 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8848 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4641 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7721 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7662 -0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8848 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6876 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3795 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3855 0.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5758 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5758 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2668 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0758 0.0000 0.0000 Cu 0 4 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6406 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9694 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1823 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5110 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1530 0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8981 -0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1657 -1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8367 -1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9986 -0.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2536 0.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9860 1.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3149 1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5110 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1823 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9694 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6406 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 10 21 1 0 0 0 0 - 13 21 1 0 0 0 0 - 17 21 1 0 0 0 0 - 20 21 1 0 0 0 0 - 14 21 1 0 0 0 0 - 1 22 1 0 0 0 0 - 3 23 1 0 0 0 0 - 8 24 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 9 27 1 0 0 0 0 - 11 28 1 0 0 0 0 - 11 29 1 0 0 0 0 - 12 30 1 0 0 0 0 - 12 31 1 0 0 0 0 - 15 32 1 0 0 0 0 - 15 33 1 0 0 0 0 - 16 34 1 0 0 0 0 - 16 35 1 0 0 0 0 - 18 36 1 0 0 0 0 - 18 37 1 0 0 0 0 - 19 38 1 0 0 0 0 - 19 39 1 0 0 0 0 -M CHG 3 1 1 6 -1 21 2 -M RAD 1 21 2 -M END -> -NSC-103030 - -$$$$ -NSC 1048 -ROtclserve09080315073D 0 0.00000 0.0000000 10 -138-85-2 - 17 17 0 0 0 0 0 0 0 0999 V2000 - 4.7544 -0.0443 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3545 -1.1005 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4360 1.1176 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2772 -0.0342 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5676 -1.2367 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5842 1.1780 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1883 -1.2200 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2048 1.1802 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5079 -0.0151 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5921 -0.0007 -0.0003 Hg 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5420 0.0127 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4030 1.1110 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0975 -2.1778 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1270 2.1117 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6382 -2.1494 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6675 2.1171 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8151 0.9403 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 2 0 0 0 0 - 7 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 8 9 1 0 0 0 0 - 3 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 8 16 1 0 0 0 0 - 11 17 1 0 0 0 0 -M END -> -NSC-1048 - -$$$$ - - -ISIS- 09100317252D - - 19 28 0 0 0 0 0 0 0 0999 V2000 - -0.5240 -4.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5873 -2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8488 -2.1490 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 3.0056 -3.6143 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 1.9121 -4.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7003 -6.4844 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8750 -3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2219 -8.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1799 -9.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2733 -9.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0264 -7.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3959 -8.0610 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 10.2425 -6.0917 0.0000 P 0 5 0 0 0 0 0 0 0 0 0 0 - 12.4335 -4.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0557 -7.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2425 -8.6208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0557 -4.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2425 -3.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4335 -7.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 7 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 8 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 11 12 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 -M CHG 4 3 -1 4 -1 12 -1 13 -1 -M RAD 1 6 2 -M END -> -NSC-107236a - -$$$$ -107521 -ROtclserve11150010192D 0 0.00000 0.00000 82892 -999-99-9 - 63 69 0 0 0 0 0 0 0 0 3 V2000 - 4.8983 1.5630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.7643 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7643 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8983 3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0323 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0323 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2953 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7004 0.4881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.4966 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3524 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5558 -2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3049 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1019 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4795 -0.3866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0672 -0.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9614 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2805 -3.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5479 -2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3447 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0890 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6838 0.6940 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.4852 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4208 -1.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7939 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2956 -3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4043 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9963 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1635 -0.8114 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.0879 -0.3130 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9346 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6375 -1.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6891 0.5912 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 - 11.2703 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1363 0.5000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4043 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7703 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7703 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3013 1.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3013 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8983 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4953 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6886 1.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1214 -2.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3259 -3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4529 -2.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5992 -0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5651 -0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4138 -2.7731 0.0000 H 0 0 0 0 0 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0 -128129 1 0 0 0 0 -129130 2 0 0 0 0 -129131 1 0 0 0 0 -131132 1 0 0 0 0 -132133 1 0 0 0 0 -133134 1 0 0 0 0 -135134 1 1 0 0 0 -135136 1 0 0 0 0 -136137 1 0 0 0 0 -137138 1 0 0 0 0 -138139 1 0 0 0 0 -139140 1 0 0 0 0 -135141 1 0 0 0 0 -141142 2 0 0 0 0 -141143 1 0 0 0 0 -133144 2 0 0 0 0 -132145 2 0 0 0 0 -128146 1 0 0 0 0 -146147 1 0 0 0 0 -146148 1 0 0 0 0 -126149 2 0 0 0 0 -117150 2 0 0 0 0 -116151 1 0 0 0 0 -151152 1 0 0 0 0 -152153 1 0 0 0 0 -151154 1 6 0 0 0 -114155 2 0 0 0 0 -156157 1 0 0 0 0 -113157 1 0 0 0 0 -109158 2 0 0 0 0 -110159 1 0 0 0 0 -159160 1 0 0 0 0 -160161 1 0 0 0 0 -161162 1 0 0 0 0 -163164 2 0 0 0 0 -164165 1 0 0 0 0 -165166 1 0 0 0 0 -166167 1 0 0 0 0 -167168 1 0 0 0 0 -162168 1 0 0 0 0 - 91164 1 0 0 0 0 -166169 1 6 0 0 0 -167170 2 0 0 0 0 - 96171 1 0 0 0 0 -171172 1 0 0 0 0 -162172 1 0 0 0 0 -172173 2 0 0 0 0 -161174 1 6 0 0 0 - 89175 2 0 0 0 0 -176177 1 0 0 0 0 -177178 1 0 0 0 0 -178179 1 0 0 0 0 -179180 1 0 0 0 0 - 88180 1 0 0 0 0 - 86181 2 0 0 0 0 - 85182 1 0 0 0 0 -182183 1 0 0 0 0 -183184 1 0 0 0 0 -184185 1 0 0 0 0 - 83186 2 0 0 0 0 - 82187 1 0 0 0 0 -187188 1 0 0 0 0 -188189 1 0 0 0 0 -188190 2 0 0 0 0 - 78191 1 0 0 0 0 -191192 1 0 0 0 0 -192193 2 0 0 0 0 -194195 2 0 0 0 0 -195196 1 0 0 0 0 -196197 1 0 0 0 0 -192197 1 0 0 0 0 -198199 1 0 0 0 0 -200199 1 6 0 0 0 -195200 1 0 0 0 0 -198201 1 0 0 0 0 -201202 1 0 0 0 0 -203204 2 0 0 0 0 -204205 1 0 0 0 0 -205206 1 0 0 0 0 -206207 1 0 0 0 0 -207208 1 0 0 0 0 -200208 1 0 0 0 0 -204209 1 0 0 0 0 -209210 1 0 0 0 0 -210211 1 0 0 0 0 -211212 1 0 0 0 0 -212213 1 0 0 0 0 -213214 1 0 0 0 0 - 73214 1 0 0 0 0 -214215 2 0 0 0 0 -211216 2 0 0 0 0 -209217 1 6 0 0 0 -218219 1 0 0 0 0 -219220 1 0 0 0 0 -206220 1 6 0 0 0 -219221 1 0 0 0 0 -207222 2 0 0 0 0 - 71223 2 0 0 0 0 -224225 1 0 0 0 0 -225226 1 0 0 0 0 -226227 1 0 0 0 0 -227228 1 0 0 0 0 - 70228 1 0 0 0 0 - 68229 2 0 0 0 0 -M END -> -NSC-112903-3D - -$$$$ -NSC 115104 -ROtclserve09090317432D 0 0.00000 0.00000 88626 - - 29 33 0 0 0 0 0 0 0 0999 V2000 - -0.0974 -0.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1064 0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7985 -0.9649 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 - 0.7985 -1.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6885 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6885 2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5864 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7905 2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5864 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7905 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6885 0.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8714 -0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9734 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7695 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9734 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7695 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8714 -2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5864 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5864 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6885 3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2001 2.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1769 2.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2002 0.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8714 0.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3831 -0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3833 -2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8714 -3.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2002 -0.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0875 -2.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 11 1 0 0 0 0 - 5 18 2 0 0 0 0 - 16 17 2 0 0 0 0 - 4 15 1 0 0 0 0 - 4 19 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 18 19 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 10 1 0 0 0 0 - 15 17 1 0 0 0 0 - 6 8 2 0 0 0 0 - 14 16 1 0 0 0 0 - 1 13 1 0 0 0 0 - 1 3 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 2 0 0 0 0 - 7 9 2 0 0 0 0 - 13 15 2 0 0 0 0 - 6 7 1 0 0 0 0 - 10 11 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 6 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 9 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 17 27 1 0 0 0 0 - 18 28 1 0 0 0 0 - 19 29 1 0 0 0 0 -M CHG 1 3 2 -M END -> -NSC-115104 - -$$$$ -NSC 118369 -ROtclserve09090319043D 0 0.00000 0.0000000 901 -999-99-9 - 21 24 0 0 0 0 0 0 0 0999 V2000 - -2.1398 3.6831 0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4611 2.5656 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6410 1.0675 1.1776 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4659 2.2776 -0.7149 N 0 5 0 0 0 0 0 0 0 0 0 0 - -0.6104 -0.0007 0.0032 Cu 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3305 1.1387 -0.5521 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.3355 -1.1399 0.5508 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.6394 -1.0682 -1.1742 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5424 0.6253 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5446 -0.6226 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4548 -2.2838 0.7085 N 0 5 0 0 0 0 0 0 0 0 0 0 - -1.4541 -2.5692 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0089 0.5444 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0107 -0.5376 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1302 -3.6881 -0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9741 1.2436 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9760 -1.2337 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9518 4.4245 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9394 -4.4310 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8195 0.8526 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8208 -0.8378 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 7 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 12 15 2 0 0 0 0 - 13 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 5 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 2 0 0 0 0 - 1 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 21 1 0 0 0 0 -M CHG 4 4 -1 6 1 7 1 11 -1 -M END -> -NSC-118369 - -$$$$ - - ACD/Labs1027041048 - - 24 26 0 0 0 0 0 0 0 0 2 V2000 - 8.0056 -8.8528 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7706 -10.1124 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5678 -11.8009 1.3273 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8923 -10.4370 -0.8058 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.7294 -13.0049 0.0036 Cu 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7899 -11.7207 -0.6223 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.7955 -14.2889 0.6208 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5696 -14.2081 -1.3235 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1559 -12.2993 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1583 -13.7059 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9048 -15.5782 0.7986 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.7785 -15.8999 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8088 -12.3905 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8108 -13.6101 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0164 -17.1611 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8967 -11.6024 -1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8988 -14.3947 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2175 -8.0255 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2315 -17.9984 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8495 -12.0431 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8510 -13.9484 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 7 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 12 15 2 0 0 0 0 - 13 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 5 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 2 0 0 0 0 - 1 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 -M CHG 4 4 -1 6 1 7 1 11 -1 -M END -> -NSC-118369m - -$$$$ -120058 -ROtclserve11150010312D 0 0.00000 0.00000 91400 -999-99-9 - 60 69 0 0 0 0 0 0 0 0 3 V2000 - 4.3885 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9763 -1.1180 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8007 0.5000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2130 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2379 1.4426 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.2717 1.4426 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.8007 1.9703 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.6371 1.6217 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.9644 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8007 -0.5000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6252 -1.1180 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5163 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9761 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8007 2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6015 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3007 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3007 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8007 -1.9703 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.3636 -1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3298 -1.4426 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.9644 -1.6217 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.6371 -1.6217 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.8007 1.2321 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8007 -2.2321 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.8007 -2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0852 -0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6254 -0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 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H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5326 -0.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6560 -0.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0654 -0.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1886 -0.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1853 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8360 -1.2883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4021 -2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1640 -2.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4375 -2.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1994 -2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7654 -1.2883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 3 9 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 11 3 0 0 0 0 - 5 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 10 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 17 24 3 0 0 0 0 - 18 25 3 0 0 0 0 - 19 26 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 23 30 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 7 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 21 22 2 0 0 0 0 - 19 23 2 0 0 0 0 - 20 23 1 0 0 0 0 - 12 31 1 0 0 0 0 - 12 32 1 0 0 0 0 - 12 33 1 0 0 0 0 - 13 34 1 0 0 0 0 - 13 35 1 0 0 0 0 - 13 36 1 0 0 0 0 - 14 37 1 0 0 0 0 - 14 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 15 40 1 0 0 0 0 - 15 41 1 0 0 0 0 - 15 42 1 0 0 0 0 - 16 43 1 0 0 0 0 - 16 44 1 0 0 0 0 - 16 45 1 0 0 0 0 - 26 46 1 0 0 0 0 - 26 47 1 0 0 0 0 - 26 48 1 0 0 0 0 - 27 49 1 0 0 0 0 - 27 50 1 0 0 0 0 - 27 51 1 0 0 0 0 - 28 52 1 0 0 0 0 - 28 53 1 0 0 0 0 - 28 54 1 0 0 0 0 - 29 55 1 0 0 0 0 - 29 56 1 0 0 0 0 - 29 57 1 0 0 0 0 - 30 58 1 0 0 0 0 - 30 59 1 0 0 0 0 - 30 60 1 0 0 0 0 -M CHG 4 2 1 11 1 24 1 25 1 -M RAD 8 5 2 6 2 7 2 8 2 19 2 21 2 22 2 23 2 -M END -> -NSC-120058.000 - -$$$$ -120058 -BBtclserve11129917332D 0 0.00000 0.00000 91400 -999-99-9 - 30 31 0 0 0 0 0 0 0 0 2 V2000 - 2.5878 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 2.3875 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.1756 0.7694 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9846 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7633 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9543 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2633 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2633 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5724 -0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3195 0.9907 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7936 1.9450 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3511 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0033 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8511 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6756 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5234 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4214 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1285 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9073 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4073 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4073 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0983 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7163 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5234 0.1108 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 10.9375 2.1662 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4951 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9950 -2.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8195 -2.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1472 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6673 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 9 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 11 3 0 0 0 0 - 5 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 20 1 0 0 0 0 - 17 24 3 0 0 0 0 - 18 25 3 0 0 0 0 - 19 26 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 23 30 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 7 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 21 22 2 0 0 0 0 - 19 23 2 0 0 0 0 - 20 23 1 0 0 0 0 -M CHG 4 2 1 11 1 24 1 25 1 -M END -> -NSC-120058 - -$$$$ -NSC 120103 -ROtclserve09090319432D 0 0.00000 0.0000000 914 -12128-82-4 - 17 22 0 0 0 0 0 0 0 0999 V2000 - 3.1823 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1713 -2.2301 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.1933 -0.2302 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7721 -1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5966 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7801 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1204 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6871 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7197 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6266 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3065 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3510 -1.8610 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.8352 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.1039 2.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5930 2.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3282 2.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6148 2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 3 9 1 0 0 0 0 - 3 10 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 3 0 0 0 0 - 5 13 3 0 0 0 0 - 8 14 1 0 0 0 0 - 6 8 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 10 2 0 0 0 0 - 9 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 9 11 2 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 -M CHG 3 2 1 12 1 13 1 -M END -> -NSC-120103 - -$$$$ - - ACD/Labs0906021604 - - 19 21 0 0 0 0 0 0 0 0 1 V2000 - 13.6156 -16.2619 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3334 -15.3144 1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4622 -17.9108 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8855 -15.5911 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5816 -16.7346 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6322 -13.6752 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0528 -14.5442 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1177 -13.0589 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1310 -12.6036 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5040 -13.5270 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3422 -12.0195 -3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5041 -11.5236 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2108 -12.6954 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1146 -12.9616 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9532 -11.4543 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9619 -10.5404 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6683 -11.7127 3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3406 -11.9267 -3.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0460 -10.6372 3.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 10 2 0 0 0 0 - 8 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 11 15 2 0 0 0 0 - 12 16 1 0 0 0 0 - 13 17 2 0 0 0 0 - 14 18 2 0 0 0 0 - 15 18 1 0 0 0 0 - 16 19 2 0 0 0 0 - 17 19 1 0 0 0 0 -M END -> -NSC-120391-1 - -$$$$ -#11814/NSC 12103 -ROtclserve09080317223D 0 0.00000 0.0000000 117 -13276-04-5 - 37 39 0 0 0 0 0 0 0 0999 V2000 - -0.0011 -0.0018 -0.7835 B 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0004 0.0021 -2.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7013 1.2846 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4681 -0.0383 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7622 -1.2556 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7905 1.1827 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2396 2.5293 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9234 0.9459 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3179 -1.0517 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1289 -2.1536 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0719 -1.4743 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4144 2.3256 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8635 3.6721 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2267 0.9135 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6212 -1.0841 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8070 -3.2675 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -2.5882 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9494 3.5703 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0749 -0.1028 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1183 -3.4835 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5025 0.8280 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9586 0.1305 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1537 0.2103 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6084 2.6088 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2607 1.7400 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9636 -1.8180 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8957 -1.9849 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5652 -0.7752 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2649 2.2460 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5030 4.6445 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5822 1.6820 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2852 -1.8756 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3124 -3.9687 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7731 -2.7593 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4367 4.4632 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0931 -0.1283 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6482 -4.3535 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 2 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 2 0 0 0 0 - 10 16 1 0 0 0 0 - 11 17 2 0 0 0 0 - 12 18 2 0 0 0 0 - 14 19 2 0 0 0 0 - 16 20 2 0 0 0 0 - 13 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 22 1 0 0 0 0 - 6 23 1 0 0 0 0 - 7 24 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 11 28 1 0 0 0 0 - 12 29 1 0 0 0 0 - 13 30 1 0 0 0 0 - 14 31 1 0 0 0 0 - 15 32 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 35 1 0 0 0 0 - 19 36 1 0 0 0 0 - 20 37 1 0 0 0 0 -M END -> -NSC-12103 - -$$$$ - - -ISIS- 12300314203D - - 37 39 0 0 0 0 0 0 0 0999 V2000 - 4.3943 -6.4972 -0.9917 B 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2609 -7.5797 -3.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9956 -4.7808 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2093 -5.4469 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1510 -8.2216 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8658 -4.9050 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5516 -3.1392 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9145 -3.3198 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5622 -6.6421 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2084 -8.5321 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8707 -9.4429 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2877 -3.3802 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9734 -1.6145 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0289 -2.3850 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3771 -5.7074 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9866 -10.0644 3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6490 -10.9710 2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8354 -1.7315 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6775 -3.5815 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7116 -11.2780 3.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3960 -6.4125 -4.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7423 -8.0908 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4357 -6.1926 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8802 -3.0473 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2024 -2.3842 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7967 -8.3034 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8627 -7.5823 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3858 -9.1997 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9622 -3.4785 4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4042 -0.3494 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2581 -0.7313 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6573 -6.6419 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4705 -10.3061 4.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9934 -11.9280 3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9436 -0.5526 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1848 -2.8548 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5411 -12.4737 5.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 2 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 2 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 2 0 0 0 0 - 10 16 1 0 0 0 0 - 11 17 2 0 0 0 0 - 12 18 2 0 0 0 0 - 14 19 2 0 0 0 0 - 16 20 2 0 0 0 0 - 13 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 2 21 1 0 0 0 0 - 2 22 1 0 0 0 0 - 6 23 1 0 0 0 0 - 7 24 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 11 28 1 0 0 0 0 - 12 29 1 0 0 0 0 - 13 30 1 0 0 0 0 - 14 31 1 0 0 0 0 - 15 32 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 35 1 0 0 0 0 - 19 36 1 0 0 0 0 - 20 37 1 0 0 0 0 -M END -> -NSC-12103a - -$$$$ -NSC 1232 -ROtclserve09080315092D 0 0.00000 0.00000 1226 - - 26 27 0 0 0 0 0 0 0 0999 V2000 - -2.7979 0.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7429 -1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5959 0.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0009 1.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6329 -0.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2719 -0.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0009 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4059 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0460 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4090 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6830 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6830 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4090 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0460 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3679 -0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5729 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3530 -1.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9939 -0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0460 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0875 0.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0045 -0.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0460 -1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5729 -0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2274 -1.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3986 -0.3991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7604 -0.2279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 15 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 15 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 16 2 3 0 0 0 - 9 11 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 13 2 3 0 0 0 - 10 16 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 14 2 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 1 0 0 0 0 - 17 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 14 22 1 0 0 0 0 - 16 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 18 25 1 0 0 0 0 - 18 26 1 0 0 0 0 -M END -> -NSC-1232 - -$$$$ -NSC 126841 -ROtclserve09090322143D 0 0.00000 0.00000 97467 - - 27 28 0 0 0 0 0 0 0 0999 V2000 - 0.8073 2.2483 -0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4872 -0.0040 -0.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8124 -2.2550 -0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2543 0.0048 1.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1888 1.1066 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5020 0.7050 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6113 1.3965 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7155 0.6963 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5036 -0.7044 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7172 -0.6860 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6144 -1.3911 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1913 -1.1117 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8676 -0.0069 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8727 -0.0015 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4946 0.0042 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1918 -0.0030 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1263 0.0020 0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4454 0.0005 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6158 2.4765 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5805 1.2344 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5834 -1.2203 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6212 -2.4710 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0082 0.8800 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0080 -0.8999 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4943 -0.0076 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8238 0.0066 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7821 -0.0046 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17 18 1 0 0 0 0 - 16 17 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 2 12 1 0 0 0 0 - 10 11 2 0 0 0 0 - 2 5 1 0 0 0 0 - 1 5 2 0 0 0 0 - 9 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 18 2 0 0 0 0 - 3 12 2 0 0 0 0 - 2 13 1 0 0 0 0 - 6 9 2 0 0 0 0 - 9 11 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 19 1 0 0 0 0 - 8 20 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 16 25 1 0 0 0 0 - 17 26 1 0 0 0 0 - 18 27 1 0 0 0 0 -M END -> -NSC-126841 - -$$$$ - - ACD/Labs0223040951 - - 27 28 0 0 0 0 0 0 0 0 1 V2000 - 14.5509 -7.5395 -0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1901 -10.0781 -0.9366 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5566 -12.6153 -0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5508 -9.8756 -1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9809 -8.8264 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4610 -9.2790 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7113 -8.4996 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9559 -9.2888 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4628 -10.8676 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9578 -10.8468 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7148 -11.6416 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9837 -11.3266 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6631 -10.0814 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8217 -10.5319 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7221 -11.8880 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7919 -9.6234 0.5159 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6065 -10.2454 -0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5767 -9.3369 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7164 -7.2823 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9308 -8.6823 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9341 -11.4490 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7225 -12.8587 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5046 -9.0818 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5048 -11.0879 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8715 -8.5387 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5269 -11.3301 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6654 -8.1293 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17 18 1 0 0 0 0 - 16 17 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 2 12 1 0 0 0 0 - 10 11 2 0 0 0 0 - 2 5 1 0 0 0 0 - 1 5 2 0 0 0 0 - 9 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 18 2 0 0 0 0 - 3 12 2 0 0 0 0 - 2 13 1 0 0 0 0 - 6 9 2 0 0 0 0 - 9 11 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 19 1 0 0 0 0 - 8 20 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 16 25 1 0 0 0 0 - 17 26 1 0 0 0 0 - 18 27 1 0 0 0 0 -M END -> -NSC-126841a - -$$$$ -1292 -ROtclserve11150008152D 0 0.00000 0.00000 1284 -999-99-9 - 61 63 0 0 0 0 0 0 0 0 2 V2000 - 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4171 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 - 9.4171 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.4171 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.4775 0.3421 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4171 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5511 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2831 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5511 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2831 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3038 1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7114 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9171 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9171 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6851 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5511 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2831 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6851 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5511 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2831 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0698 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3641 1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7717 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4172 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9171 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9171 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4171 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4171 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5981 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8201 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8201 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8190 -0.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6071 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9951 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1481 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3751 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0142 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8201 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3751 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1481 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9951 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0142 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8201 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4684 1.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5448 2.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6713 2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2564 2.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2967 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8802 -2.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7272 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9541 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2271 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2271 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4171 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4171 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0155 1.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0371 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 2 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 2 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 2 0 0 0 0 - 8 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 2 0 0 0 0 - 11 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 22 2 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 14 25 2 0 0 0 0 - 15 26 1 0 0 0 0 - 15 27 1 0 0 0 0 - 16 28 2 0 0 0 0 - 18 29 2 0 0 0 0 - 21 30 2 0 0 0 0 - 24 31 2 0 0 0 0 - 27 32 2 0 0 0 0 - 19 29 1 0 0 0 0 - 22 30 1 0 0 0 0 - 25 31 1 0 0 0 0 - 28 32 1 0 0 0 0 - 3 33 1 0 0 0 0 - 10 34 1 0 0 0 0 - 12 35 1 0 0 0 0 - 14 36 1 0 0 0 0 - 16 37 1 0 0 0 0 - 17 38 1 0 0 0 0 - 17 39 1 0 0 0 0 - 17 40 1 0 0 0 0 - 18 41 1 0 0 0 0 - 19 42 1 0 0 0 0 - 20 43 1 0 0 0 0 - 20 44 1 0 0 0 0 - 20 45 1 0 0 0 0 - 21 46 1 0 0 0 0 - 22 47 1 0 0 0 0 - 23 48 1 0 0 0 0 - 23 49 1 0 0 0 0 - 23 50 1 0 0 0 0 - 24 51 1 0 0 0 0 - 25 52 1 0 0 0 0 - 26 53 1 0 0 0 0 - 26 54 1 0 0 0 0 - 26 55 1 0 0 0 0 - 27 56 1 0 0 0 0 - 28 57 1 0 0 0 0 - 29 58 1 0 0 0 0 - 30 59 1 0 0 0 0 - 31 60 1 0 0 0 0 - 32 61 1 0 0 0 0 -M CHG 5 4 2 5 1 6 1 7 1 8 1 -M END -> -NSC-1292 - -$$$$ -1293 -rtcorina 08199617243D -Corina 1.7 0002 26.07.1996 - 37 38 - -0.0231 1.8557 0.0122 Cu 0 7 0 - 0.2658 0.0183 0.0197 Cl 0 0 0 - 1.6127 2.7407 0.0335 Cl 0 0 0 - -0.8277 2.2604 -1.2981 N 0 3 0 - -0.8640 2.2652 1.2981 N 0 3 0 - -0.6400 3.4551 -1.8234 C 0 0 0 - -1.6613 1.3903 -1.8341 C 0 0 0 - -1.7123 1.3973 1.8136 C 0 0 0 - -0.6907 3.4621 1.8243 C 0 0 0 - -1.3217 3.8419 -2.9620 C 0 0 0 - -2.3773 1.7064 -2.9730 C 0 0 0 - -2.4603 1.7180 2.9309 C 0 0 0 - -1.4033 3.8528 2.9419 C 0 0 0 - -2.2104 2.9559 -3.5509 C 0 0 0 - -2.3091 2.9689 3.5088 C 0 0 0 - -2.9733 3.3395 -4.7927 C 0 0 0 - -3.1063 3.3572 4.7273 C 0 0 0 - -2.1656 2.9434 -6.0302 C 0 0 0 - -2.3313 2.9702 5.9884 C 0 0 0 - 0.0542 4.1395 -1.3586 H 0 0 0 - -1.7856 0.4193 -1.3779 H 0 0 0 - -1.8243 0.4249 1.3574 H 0 0 0 - 0.0166 4.1445 1.3768 H 0 0 0 - -1.1641 4.8221 -3.3872 H 0 0 0 - -3.0582 0.9895 -3.4074 H 0 0 0 - -3.1541 1.0031 3.3481 H 0 0 0 - -1.2567 4.8341 3.3684 H 0 0 0 - -3.9327 2.8222 -4.8040 H 0 0 0 - -3.1412 4.4165 -4.7977 H 0 0 0 - -3.2772 4.4338 4.7218 H 0 0 0 - -4.0643 2.8373 4.7156 H 0 0 0 - -1.2063 3.4607 -6.0189 H 0 0 0 - -1.9978 1.8664 -6.0252 H 0 0 0 - -2.7174 3.2209 -6.9284 H 0 0 0 - -1.3734 3.4902 6.0001 H 0 0 0 - -2.9080 3.2511 6.8698 H 0 0 0 - -2.1605 1.8937 5.9939 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 4 6 2 0 - 4 7 1 0 - 5 8 2 0 - 5 9 1 0 - 6 10 1 0 - 6 20 1 0 - 7 11 2 0 - 7 21 1 0 - 8 12 1 0 - 8 22 1 0 - 9 13 2 0 - 9 23 1 0 - 10 14 2 0 - 10 24 1 0 - 11 14 1 0 - 11 25 1 0 - 12 15 2 0 - 12 26 1 0 - 13 15 1 0 - 13 27 1 0 - 14 16 1 0 - 15 17 1 0 - 16 18 1 0 - 16 28 1 0 - 16 29 1 0 - 17 19 1 0 - 17 30 1 0 - 17 31 1 0 - 18 32 1 0 - 18 33 1 0 - 18 34 1 0 - 19 35 1 0 - 19 36 1 0 - 19 37 1 0 -> -NSC-1293 - -$$$$ -NSC 1295 -ROtclserve09080315092D 0 0.00000 0.0000000 12 -13408-70-3 - 25 27 0 0 0 0 0 0 0 0999 V2000 - 2.8090 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6180 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6180 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6180 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3090 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3090 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3738 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7026 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2442 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9154 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2442 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9154 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7026 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3738 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7026 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3738 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9154 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2442 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 12 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 25 1 0 0 0 0 -M END -> -NSC-1295 - -$$$$ -NSC 1297 -ROtclserve09080315093D 0 0.00000 0.0000000 12 -15243-03-5 - 79 80 0 0 0 0 0 0 0 0999 V2000 - 4.8375 0.5580 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4078 0.6583 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5625 1.9630 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5525 -0.2288 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7727 1.3479 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1105 1.8695 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4216 -1.4025 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4711 0.2069 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3430 1.4483 -2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8355 3.2744 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2279 -2.0971 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3088 -0.5406 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7079 2.1379 -2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3835 3.1809 4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2218 -1.6555 0.1312 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.1339 -2.4856 0.0991 Cu 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0693 -3.7250 -1.2863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3545 -3.3756 1.7174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3563 -1.4955 -0.1322 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.7418 -1.2281 -1.3646 C 0 0 0 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-0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2006 1.2724 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8942 1.3990 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2422 -1.7696 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5362 1.1192 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4557 0.4479 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6642 2.0288 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7454 3.8715 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0518 3.7449 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1179 -3.0122 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4619 -0.2081 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1142 2.2094 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5952 3.1382 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3867 1.5574 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1876 4.1818 4.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4736 2.5838 4.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1672 2.7105 4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2240 -1.6827 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6200 -1.2131 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1113 -0.1574 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5200 0.3254 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0 0 0 -103200 1 0 0 0 0 -105201 1 0 0 0 0 -106202 1 0 0 0 0 -107203 1 0 0 0 0 -108204 1 0 0 0 0 -109205 1 0 0 0 0 -110206 1 0 0 0 0 -111207 1 0 0 0 0 -112208 1 0 0 0 0 -113209 1 0 0 0 0 -114210 1 0 0 0 0 -115211 1 0 0 0 0 -116212 1 0 0 0 0 -117213 1 0 0 0 0 -118214 1 0 0 0 0 -M END -> -NSC-129883 - -$$$$ -1301 -rtcorina 08199617243D -Corina 1.7 0002 26.07.1996 - 25 23 - -0.0287 2.2657 0.0145 Cd 0 7 0 - 0.0021 -0.0041 0.0020 Cl 0 0 0 - -0.0595 4.5354 0.0270 Cl 0 0 0 - 2.2410 2.2966 -0.0070 Cl 0 0 0 - -1.1823 2.2608 -1.9405 Cl 0 0 0 - -1.1448 2.2397 1.9910 Cl 0 0 0 - 9.3660 11.6300 9.1228 Co 0 8 0 - 9.3414 13.4398 9.1327 N 0 0 0 - 9.3905 9.8202 9.1128 N 0 0 0 - 8.0985 11.6057 10.4147 N 0 0 0 - 10.6334 11.6543 7.8309 N 0 0 0 - 8.0741 11.6194 7.8551 N 0 0 0 - 10.6579 11.6405 10.3904 N 0 0 0 - 10.3038 13.7429 9.1252 H 0 0 0 - 8.9394 13.7291 8.2537 H 0 0 0 - 9.3852 9.5354 8.1448 H 0 0 0 - 10.2824 9.5402 9.4925 H 0 0 0 - 7.4170 10.9145 10.1393 H 0 0 0 - 8.5433 11.2573 11.2507 H 0 0 0 - 11.3335 10.9788 8.0988 H 0 0 0 - 10.1982 11.3032 6.9910 H 0 0 0 - 8.3549 10.9436 7.1605 H 0 0 0 - 7.2410 11.2559 8.2932 H 0 0 0 - 10.3956 10.9497 11.0775 H 0 0 0 - 11.5005 11.3046 9.9485 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 6 1 0 - 7 8 1 0 - 7 9 1 0 - 7 10 1 0 - 7 11 1 0 - 7 12 1 0 - 7 13 1 0 - 8 14 1 0 - 8 15 1 0 - 9 16 1 0 - 9 17 1 0 - 10 18 1 0 - 10 19 1 0 - 11 20 1 0 - 11 21 1 0 - 12 22 1 0 - 12 23 1 0 - 13 24 1 0 - 13 25 1 0 -> -NSC-1301 - -$$$$ - - ACD/Labs1126030846 - - 32 34 0 0 0 0 0 0 0 0 2 V2000 - 13.9365 -21.1240 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6599 -22.1850 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4315 -22.8808 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3580 -20.5593 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9073 -21.9706 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8529 -19.6478 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6176 -20.3584 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5189 -15.3961 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6891 -13.9027 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0866 -16.8563 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8213 -16.8312 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4352 -13.8817 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9959 -15.3459 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1323 -12.4662 1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5892 -12.4228 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8119 -18.4793 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7565 -21.4861 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2816 -23.0504 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1448 -19.9416 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0225 -20.6887 -0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4630 -19.8053 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2044 -18.3889 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5988 -22.6122 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6645 -21.8172 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2729 -23.1050 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4411 -22.5483 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0051 -20.7049 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4108 -19.4209 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2387 -19.9755 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8045 -22.7249 -0.0229 N 0 3 0 0 0 0 0 0 0 0 0 0 - 29.7714 -21.9267 0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0638 -24.7952 -0.8983 O 0 5 0 0 0 0 0 0 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 23 24 1 0 0 0 0 - 19 20 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 19 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 18 2 0 0 0 0 - 25 26 1 0 0 0 0 - 27 28 1 0 0 0 0 - 11 13 2 0 0 0 0 - 12 13 1 0 0 0 0 - 26 27 2 0 0 0 0 - 24 29 1 0 0 0 0 - 24 25 2 0 0 0 0 - 4 6 2 0 0 0 0 - 30 32 1 0 0 0 0 - 30 31 2 0 0 0 0 - 28 29 2 0 0 0 0 - 10 16 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 23 1 0 0 0 0 - 1 17 1 0 0 0 0 - 5 7 2 0 0 0 0 - 9 14 1 0 0 0 0 - 4 21 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 6 7 1 0 0 0 0 - 5 30 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 2 0 0 0 0 -M CHG 2 30 1 32 -1 -M END -> -NSC-132526a - -$$$$ -NSC 134519 -ROtclserve09100300583D 0 0.00000 0.00000102837 - - 22 22 0 0 0 0 0 0 0 0999 V2000 - -8.1420 -0.1347 -0.0875 Br 0 5 0 0 0 0 0 0 0 0 0 0 - 4.4047 -0.2695 0.4544 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3226 0.1499 -0.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7447 0.7010 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7171 1.8719 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1293 0.5551 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5363 2.3156 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7962 1.4196 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2632 0.1361 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9325 -1.1220 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7958 -2.1475 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8158 -1.6518 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3189 2.5403 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1973 3.3302 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8655 1.7267 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6865 -0.5595 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6479 -1.4509 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4325 -1.0019 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2825 -2.2458 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2037 -3.1130 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2930 -1.7020 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9344 -2.2931 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 10 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 12 1 0 0 0 0 - 8 9 2 0 0 0 0 - 7 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 11 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 12 22 1 0 0 0 0 -M CHG 2 1 -1 2 1 -M END -> -NSC-134519 - -$$$$ -NSC 13742 -ROtclserve09080317473D 0 0.00000 0.00000 13370 - - 19 19 0 0 0 0 0 0 0 0999 V2000 - 1.6981 0.2186 -1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2783 -2.0274 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6142 -2.3812 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9168 -0.6931 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8913 0.2870 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5891 -1.4008 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2277 -0.0669 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2000 -0.1325 -0.0337 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3213 -1.6703 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4809 1.5258 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5043 1.7155 -0.0296 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.3359 2.0276 -0.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3542 2.5789 0.0960 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.5167 -2.7931 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8966 -3.4234 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6330 -1.6772 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9892 0.6989 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2441 -1.3829 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2001 1.2937 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 1 8 2 0 0 0 0 - 5 11 1 0 0 0 0 - 5 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 2 0 0 0 0 - 8 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 8 9 1 0 0 0 0 - 2 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 1 0 0 0 0 -M CHG 2 11 1 13 -1 -M END -> -NSC-13742 - -$$$$ -14 -rtcorina 08199617233D -Corina 1.7 0002 26.07.1996 - 35 35 - -0.0187 1.5258 0.0104 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - 1.4167 2.0553 -0.0004 C 0 0 0 - -1.4333 -0.5336 0.0129 C 0 0 0 - 1.4098 3.6019 0.0079 C 0 0 0 - 2.1258 1.6239 1.2290 N 0 0 0 - -1.4126 -2.0635 0.0045 C 0 0 0 - 2.8807 4.0397 -0.1970 C 0 0 0 - 3.5471 1.9668 0.9800 C 0 0 0 - -2.8479 -2.5931 0.0153 C 0 0 0 - 3.6549 3.5075 1.0335 C 0 0 0 - -2.8272 -4.1229 0.0069 C 0 0 0 - -0.5459 1.8868 -0.8726 H 0 0 0 - -0.5289 1.8773 0.9072 H 0 0 0 - 0.5123 -0.3556 -0.8948 H 0 0 0 - 0.5293 -0.3651 0.8851 H 0 0 0 - 1.9418 1.6898 -0.8829 H 0 0 0 - -1.9435 -0.1821 0.9097 H 0 0 0 - -1.9605 -0.1726 -0.8702 H 0 0 0 - 0.7898 3.9783 -0.8057 H 0 0 0 - 1.0390 3.9699 0.9646 H 0 0 0 - 2.0712 0.6167 1.2569 H 0 0 0 - -0.9024 -2.4150 -0.8923 H 0 0 0 - -0.8854 -2.4246 0.8875 H 0 0 0 - 3.2798 3.6003 -1.1111 H 0 0 0 - 2.9466 5.1268 -0.2411 H 0 0 0 - 4.1775 1.5228 1.7504 H 0 0 0 - 3.8500 1.6066 -0.0032 H 0 0 0 - -3.3581 -2.2415 0.9121 H 0 0 0 - -3.3751 -2.2320 -0.8677 H 0 0 0 - 4.7001 3.8117 0.9784 H 0 0 0 - 3.2024 3.8827 1.9514 H 0 0 0 - -2.3000 -4.4840 0.8900 H 0 0 0 - -3.8498 -4.5002 0.0146 H 0 0 0 - -2.3170 -4.4744 -0.8899 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 13 1 0 - 1 14 1 0 - 2 4 1 0 - 2 15 1 0 - 2 16 1 0 - 3 5 1 0 - 3 6 1 0 - 3 17 1 0 - 4 7 1 0 - 4 18 1 0 - 4 19 1 0 - 5 8 1 0 - 5 20 1 0 - 5 21 1 0 - 6 9 1 0 - 6 22 1 0 - 7 10 1 0 - 7 23 1 0 - 7 24 1 0 - 8 11 1 0 - 8 25 1 0 - 8 26 1 0 - 9 11 1 0 - 9 27 1 0 - 9 28 1 0 - 10 12 1 0 - 10 29 1 0 - 10 30 1 0 - 11 31 1 0 - 11 32 1 0 - 12 33 1 0 - 12 34 1 0 - 12 35 1 0 -> -NSC-14.000 - -$$$$ -NSC 14 -ROtclserve09080314563D 0 0.00000 0.00000 14 - - 35 35 0 0 0 0 0 0 0 0999 V2000 - 1.0278 -1.5477 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7944 -0.9395 -0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5670 0.3292 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6995 1.3070 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0264 0.7182 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2188 -0.6648 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0069 -1.5396 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2343 0.9287 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9114 0.0136 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2441 0.6130 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3898 -0.3021 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7225 0.2974 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8682 -0.6177 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5356 0.1496 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7480 1.4687 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5144 2.2558 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8469 1.3716 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0059 0.6250 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3131 -0.5626 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1203 -1.1263 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8996 -1.6206 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1520 -2.5330 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1060 1.9124 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2294 1.0239 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7831 -0.9701 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9066 -0.0817 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3724 1.5967 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2490 0.7083 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2615 -1.2858 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3850 -0.3973 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8508 1.2811 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7274 0.3926 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8177 -0.1907 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7399 -1.6014 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8634 -0.7130 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 3 14 1 0 0 0 0 - 4 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 5 17 1 0 0 0 0 - 5 18 1 0 0 0 0 - 6 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 8 24 1 0 0 0 0 - 9 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 10 28 1 0 0 0 0 - 11 29 1 0 0 0 0 - 11 30 1 0 0 0 0 - 12 31 1 0 0 0 0 - 12 32 1 0 0 0 0 - 13 33 1 0 0 0 0 - 13 34 1 0 0 0 0 - 13 35 1 0 0 0 0 -M END -> -NSC-14.001 - -$$$$ -14 -ROtclserve11150008142D 0 0.00000 0.00000 31 - - 35 35 0 0 0 0 0 0 0 0 1 V2000 - 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6401 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0201 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2520 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8535 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6762 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0747 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3860 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9875 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5200 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1215 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2087 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8101 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2554 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6540 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8101 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2087 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 1 14 1 0 0 0 0 - 1 15 1 0 0 0 0 - 2 16 1 0 0 0 0 - 2 17 1 0 0 0 0 - 3 18 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 20 1 0 0 0 0 - 4 21 1 0 0 0 0 - 5 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 7 26 1 0 0 0 0 - 8 27 1 0 0 0 0 - 8 28 1 0 0 0 0 - 9 29 1 0 0 0 0 - 10 30 1 0 0 0 0 - 10 31 1 0 0 0 0 - 11 32 1 0 0 0 0 - 11 33 1 0 0 0 0 - 12 34 1 0 0 0 0 - 12 35 1 0 0 0 0 -M END -> -NSC-14 - -$$$$ -NSC 1407 -ROtclserve09080315103D 0 0.00000 0.00000 1399 - - 18 18 0 0 0 0 0 0 0 0999 V2000 - 0.6905 -2.2232 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5619 -1.9379 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2830 -2.5868 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7234 -0.5815 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5504 -0.0403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4177 -1.1352 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9234 -1.0744 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9160 1.3940 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.0667 1.9841 1.0549 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0661 1.9842 -1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9966 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9947 1.3726 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1649 -0.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2865 -1.0594 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2505 -0.1706 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3224 -1.9491 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1665 -1.4856 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0042 -0.0292 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 2 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 2 0 0 0 0 - 11 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 7 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 18 1 0 0 0 0 -M CHG 2 8 1 9 -1 -M END -> -NSC-1407 - -$$$$ - - ACD/Labs0825041850 - - 18 18 0 0 0 0 0 0 0 0 2 V2000 - 9.9508 -11.5698 1.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9021 -11.3853 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2612 -12.1787 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8263 -9.9012 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9308 -9.1690 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6164 -10.2897 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8956 -10.0648 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3056 -7.5437 0.5317 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.6779 -6.6775 1.3922 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.2416 -7.0723 -0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7807 -9.2182 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8371 -7.8722 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7599 -10.0841 -2.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9664 -10.2026 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8329 -8.9343 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8138 -10.8948 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7146 -11.1576 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0703 -9.6337 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 2 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 2 0 0 0 0 - 11 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 7 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 18 1 0 0 0 0 -M CHG 2 8 1 9 -1 -M END -> -NSC-1407a - -$$$$ - - ACD/Labs0825041853 - - 12 12 0 0 0 0 0 0 0 0 2 V2000 - 9.9508 -11.5698 1.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9021 -11.3853 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8263 -9.9012 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9308 -9.1690 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6164 -10.2897 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8956 -10.0648 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3056 -7.5437 0.5317 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.6779 -6.6775 1.3922 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.2416 -7.0723 -0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7807 -9.2182 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8371 -7.8722 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7599 -10.0841 -2.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 10 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 -M CHG 2 7 1 8 -1 -M END -> -NSC-1407b - -$$$$ -NSC 151 -ROtclserve09080314573D 0 0.00000 0.00000 151 - - 32 32 0 0 0 0 0 0 0 0999 V2000 - -1.5561 2.8034 0.2689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9876 -2.0006 -0.2938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2491 0.4419 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4631 1.0705 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1754 -0.9555 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3370 -1.7074 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6145 0.3190 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5464 -1.0696 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8087 0.9431 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1172 -1.6309 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2206 -1.1538 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4356 -1.8821 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4292 -1.4526 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4900 -3.0517 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1599 0.1524 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6962 1.2758 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5103 2.6195 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0466 3.7429 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6450 1.0264 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2851 -2.7857 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9095 1.1048 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1850 -2.5086 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3958 -3.3798 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7671 0.0823 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1267 0.3670 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1508 1.2837 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7560 1.1109 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0557 2.6116 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4505 2.7844 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9142 4.7002 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5013 3.7508 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1064 3.5780 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 3 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 14 23 1 0 0 0 0 - 15 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 18 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 -M END -> -NSC-151 - -$$$$ -15127 -rtcorina 08199617393D -Corina 1.7 0002 26.07.1996 - 26 26 - -0.0187 1.5258 0.0104 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - 0.7430 -0.5050 1.2434 C 0 0 0 - -1.4088 -0.5183 0.0267 C 0 0 0 - 0.6980 -0.4690 -1.1937 N 0 0 0 - -2.2557 0.1092 0.6266 O 0 0 0 - -1.7563 -1.6530 -0.5977 N 0 0 0 - 0.3466 -1.6019 -1.8196 C 0 0 0 - -0.7748 -2.4634 -1.3137 C 0 0 0 - 0.9487 -1.9389 -2.8170 O 0 0 0 - -0.2114 -3.5271 -0.3692 C 0 0 0 - -1.4543 -3.1494 -2.5005 C 0 0 0 - 1.0039 1.9031 0.0027 H 0 0 0 - -0.5459 1.8868 -0.8726 H 0 0 0 - -0.5289 1.8773 0.9072 H 0 0 0 - 1.7649 -0.1256 1.2344 H 0 0 0 - 0.2321 -0.1513 2.1389 H 0 0 0 - 0.7601 -1.5948 1.2412 H 0 0 0 - 1.4342 0.0556 -1.5454 H 0 0 0 - -2.6817 -1.9426 -0.5730 H 0 0 0 - 0.5216 -4.1337 -0.9010 H 0 0 0 - 0.2672 -3.0413 0.4811 H 0 0 0 - -1.0217 -4.1642 -0.0148 H 0 0 0 - -0.7239 -3.7552 -3.0369 H 0 0 0 - -2.2601 -3.7879 -2.1385 H 0 0 0 - -1.8629 -2.3940 -3.1716 H 0 0 0 - 1 2 1 0 - 1 13 1 0 - 1 14 1 0 - 1 15 1 0 - 2 3 1 0 - 2 4 1 0 - 2 5 1 0 - 3 16 1 0 - 3 17 1 0 - 3 18 1 0 - 4 6 2 0 - 4 7 1 0 - 5 8 1 0 - 5 19 1 0 - 7 9 1 0 - 7 20 1 0 - 8 10 2 0 - 8 9 1 0 - 9 11 1 0 - 9 12 1 0 - 11 21 1 0 - 11 22 1 0 - 11 23 1 0 - 12 24 1 0 - 12 25 1 0 - 12 26 1 0 -> -NSC-15127 - -$$$$ - - -ISIS- 08090212283D - - 50 50 0 0 0 0 0 0 0 0999 V2000 - 6.5271 1.3217 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5479 -0.2082 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.6263 0.8117 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1370 -0.7224 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1938 -0.8148 -1.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2901 -0.0949 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7895 -1.8571 -0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8924 -1.8060 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7710 -2.6675 -1.3137 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4945 -2.1430 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3344 -3.7312 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8207 -3.6577 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5771 1.3675 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5563 -0.1624 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5221 0.8575 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9672 -0.6766 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0896 -0.7690 -1.1937 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8141 -0.0491 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3147 -1.8113 -0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2118 -1.7602 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3332 -2.6217 -1.3137 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3903 -2.0972 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7698 -3.6854 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2835 -3.6119 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1162 -0.4950 -1.1937 D 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9729 -5.4075 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9521 -6.9374 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1263 -5.9175 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3630 -7.4516 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3062 -7.5440 -1.1937 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2099 -6.8241 0.6266 O -1 0 0 0 0 0 0 0 0 0 0 0 - -2.7105 -8.5863 -0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6076 -8.5352 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7290 -9.3967 -1.3137 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0055 -8.8722 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1656 -10.4604 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6793 -10.3869 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7204 -7.2700 -1.1937 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8229 -5.2825 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8437 -6.8124 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9221 -5.7925 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4328 -7.3266 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4896 -7.4190 -1.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5859 -6.6991 0.6266 O -1 0 0 0 0 0 0 0 0 0 0 0 - 4.0853 -8.4613 -0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1882 -8.4102 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0668 -9.2717 -1.3137 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.7903 -8.7472 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6302 -10.3354 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1165 -10.2619 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 8 10 2 0 0 0 0 - 17 25 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 26 27 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 29 31 2 0 0 0 0 - 29 32 1 0 0 0 0 - 30 33 1 0 0 0 0 - 32 34 1 0 0 0 0 - 33 35 2 0 0 0 0 - 33 34 1 0 0 0 0 - 34 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 4 7 1 0 0 0 0 - 30 38 1 0 0 0 0 - 5 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 16 18 2 0 0 0 0 - 16 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 22 2 0 0 0 0 - 20 21 1 0 0 0 0 - 39 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 40 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 42 44 2 0 0 0 0 - 42 45 1 0 0 0 0 - 43 46 1 0 0 0 0 - 45 47 1 0 0 0 0 - 46 48 2 0 0 0 0 - 46 47 1 0 0 0 0 - 47 49 1 0 0 0 0 - 47 50 1 0 0 0 0 -M ISO 2 31 15 44 15 -M END -> -NSC-15127a - -$$$$ -NSC 1514 -ROtclserve09080315113D 0 0.00000 0.00000 1506 - - 26 26 0 0 0 0 0 0 0 0999 V2000 - -3.4180 -1.4467 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3002 -0.6079 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6842 -0.9043 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4716 0.7788 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8509 0.4762 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7409 1.3140 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1348 1.0219 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9435 -1.1845 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0934 -0.4041 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3827 -0.9521 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4821 -0.1247 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7481 -0.6628 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8674 0.1781 0.0089 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7356 1.3784 -0.1508 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.9722 -0.2912 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3240 1.1692 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2893 -2.5187 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5484 -1.5519 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6101 1.4300 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8741 2.3855 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9098 0.4386 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2524 1.9845 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8125 -2.2564 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5004 -1.9148 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8658 -1.6244 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0932 1.7497 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 2 0 0 0 0 - 1 17 1 0 0 0 0 - 3 18 1 0 0 0 0 - 4 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 7 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 12 25 1 0 0 0 0 - 16 26 1 0 0 0 0 -M CHG 2 13 1 14 -1 -M END -> -NSC-1514 - -$$$$ -15435 -rtcorina 08199617393D -Corina 1.7 0002 26.07.1996 - 17 18 - -0.0155 1.2946 0.0092 N 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - -1.1593 -0.9242 0.0082 C 0 0 0 - 1.1969 -0.8989 -0.0208 C 0 0 0 - -0.6371 -2.2241 -0.0043 C 0 0 0 - -2.5346 -0.7180 0.0235 C 0 0 0 - 2.3582 -0.5444 -0.0355 O 0 0 0 - 0.7542 -2.1680 -0.0213 N 0 0 0 - -1.5139 -3.3029 -0.0019 C 0 0 0 - -3.3898 -1.8023 0.0264 C 0 0 0 - -2.8781 -3.0886 0.0122 C 0 0 0 - 0.8178 1.7910 0.0039 H 0 0 0 - -2.9322 0.2861 0.0334 H 0 0 0 - 1.3316 -2.9473 -0.0342 H 0 0 0 - -1.1271 -4.3113 -0.0114 H 0 0 0 - -4.4585 -1.6468 0.0386 H 0 0 0 - -3.5521 -3.9325 0.0137 H 0 0 0 - 1 2 2 0 - 1 12 1 0 - 2 3 1 0 - 2 4 1 0 - 3 5 2 0 - 3 6 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 5 8 1 0 - 6 10 2 0 - 6 13 1 0 - 8 14 1 0 - 9 11 2 0 - 9 15 1 0 - 10 11 1 0 - 10 16 1 0 - 11 17 1 0 -> -NSC-15435 - -$$$$ -NSC 159843 -ROtclserve09100309012D 0 0.00000 0.00000001182 -999-99-9 - 20 22 0 0 0 0 0 0 0 0999 V2000 - 2.8037 2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3915 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0825 0.2902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3915 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8915 -0.2975 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2798 -0.2961 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.7005 0.2902 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2011 -1.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5819 -1.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5878 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5032 -0.2961 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.1952 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.0503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7830 -2.0503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3040 2.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4402 2.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3034 1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7550 1.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6365 -2.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1465 -2.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 10 13 2 0 0 0 0 - 12 14 2 0 0 0 0 - 5 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 17 1 0 0 0 0 - 4 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 14 20 1 0 0 0 0 -M CHG 4 3 1 6 -1 7 1 11 -1 -M END -> -NSC-159843 - -$$$$ -NSC 163 -ROtclserve09080314572D 0 0.00000 0.00000 163 - - 38 39 0 0 0 0 0 0 0 0999 V2000 - 3.1399 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6099 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8700 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6899 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0799 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3099 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9199 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1099 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5999 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9119 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3719 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8710 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3899 -0.5249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8089 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5590 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0299 -0.5249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6110 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4499 0.5550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3899 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8100 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5599 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0299 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1999 0.5550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3008 1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4453 1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7109 1.4846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5664 1.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2617 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5383 -0.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6650 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6650 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3899 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8100 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5599 0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0299 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4150 0.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4150 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 5 2 0 0 0 0 - 2 6 2 3 0 0 0 - 3 4 1 0 0 0 0 - 3 7 2 3 0 0 0 - 4 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 5 24 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 21 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 19 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 17 1 0 0 0 0 - 11 14 1 0 0 0 0 - 11 12 2 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 2 0 0 0 0 - 14 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 23 1 0 0 0 0 - 21 22 2 3 0 0 0 - 1 25 1 0 0 0 0 - 2 26 1 0 0 0 0 - 3 27 1 0 0 0 0 - 4 28 1 0 0 0 0 - 9 29 1 0 0 0 0 - 12 30 1 0 0 0 0 - 19 31 1 0 0 0 0 - 19 32 1 0 0 0 0 - 20 33 1 0 0 0 0 - 21 34 1 0 0 0 0 - 22 35 1 0 0 0 0 - 23 36 1 0 0 0 0 - 24 37 1 0 0 0 0 - 24 38 1 0 0 0 0 -M END -> -NSC-163 - -$$$$ -NSC 163669 -ROtclserve09100309433D 0 0.00000 0.00000001204 -999-99-9 - 22 24 0 0 0 0 0 0 0 0999 V2000 - -1.3324 3.4060 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7553 2.0849 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2374 0.9826 0.6189 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.2419 2.0923 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0594 -0.1455 -0.0361 Pd 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1120 0.0765 0.9091 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0929 1.0562 -0.9386 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.6089 -0.9391 1.1559 S 0 3 0 0 0 0 0 0 0 0 0 0 - -1.2862 -1.4969 -0.9292 S 0 3 0 0 0 0 0 0 0 0 0 0 - -2.6202 -0.9092 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3442 0.4323 -0.9256 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2.8963 -0.3413 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8938 -1.3497 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2084 -0.6372 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7689 3.7831 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2702 4.1204 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3757 3.2700 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3402 2.9253 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5497 -0.9628 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1545 -2.0537 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5305 -1.2107 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8306 -0.2767 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 2 0 0 0 0 - 10 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 5 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 1 15 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 17 1 0 0 0 0 - 4 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 - 14 21 1 0 0 0 0 - 14 22 1 0 0 0 0 -M CHG 6 3 1 6 -1 7 1 8 1 9 1 11 -1 -M END -> -NSC-163669 - -$$$$ -#121502/165011 -ROtclserve11150011342D 0 0.00000 0.00000121502 -999-99-9 -142153 0 0 0 0 0 0 0 0 1 V2000 - 5.6608 0.0953 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2068 0.9863 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5044 -0.8924 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6594 0.1476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6731 -0.0612 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9708 0.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2068 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4825 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9312 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6262 -1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7973 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4860 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4981 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0662 1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4366 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9660 -0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0853 0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7821 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3408 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0728 -0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7878 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4528 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6258 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9609 2.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8276 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5467 -2.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0561 -2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8313 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8116 -2.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1421 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4458 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3891 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4784 1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0607 1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2802 1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3702 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0001 -0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2248 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0907 0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4921 1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9434 -0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7297 1.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3408 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0728 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0634 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7284 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3502 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6853 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9495 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6686 -3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3490 -3.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1242 -2.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7932 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1237 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2844 -1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2278 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8851 2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4674 2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0573 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1473 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2930 -1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5177 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5030 1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9042 2.4704 0.0000 C 0 0 0 0 0 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0 0 0 0 0 0 0 0 - 3.1870 1.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8205 2.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14 8 1 0 0 0 0 - 15 14 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 1 1 0 0 0 0 - 2 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 3 9 1 1 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 8 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 21 16 1 0 0 0 0 - 17 22 1 1 0 0 0 - 19 23 1 1 0 0 0 - 18 24 1 1 0 0 0 - 25 22 1 0 0 0 0 - 26 22 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 23 1 0 0 0 0 - 29 23 1 0 0 0 0 - 30 29 1 0 0 0 0 -M END -> -NSC-1751a2 - -$$$$ - - -ISIS- 09290314182D - - 45 45 0 0 0 0 0 0 0 0999 V2000 - -3.1051 -0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8090 -0.3976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1755 -1.5285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.8381 -2.6424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.1341 -2.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7676 -1.4948 0.0000 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C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8605 -4.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1456 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1870 1.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8205 2.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5949 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8910 -0.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.5245 -1.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.8619 -2.7799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.5659 -2.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9324 -1.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5535 0.5789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.4954 -3.9108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.8205 -1.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9228 1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8496 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5064 1.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7914 -3.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8328 -5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4663 -6.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 11 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 21 16 1 0 0 0 0 - 17 22 1 1 0 0 0 - 19 23 1 1 0 0 0 - 18 24 1 1 0 0 0 - 25 22 1 0 0 0 0 - 26 22 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 23 1 0 0 0 0 - 29 23 1 0 0 0 0 - 30 29 1 0 0 0 0 - 13 8 1 0 0 0 0 - 14 8 1 0 0 0 0 - 15 14 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 1 1 0 0 0 0 - 2 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 3 9 1 1 0 0 0 - 32 31 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 36 31 1 0 0 0 0 - 32 37 1 6 0 0 0 - 34 38 1 6 0 0 0 - 33 39 1 6 0 0 0 - 40 37 1 0 0 0 0 - 41 37 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 38 1 0 0 0 0 - 44 38 1 0 0 0 0 - 45 44 1 0 0 0 0 -M END -> -NSC-1751a3 - -$$$$ -NSC 176 -ROtclserve09080314583D 0 0.00000 0.00000 176 - - 17 17 0 0 0 0 0 0 0 0999 V2000 - 0.0000 -0.4058 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1553 0.2403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1912 1.6365 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0000 2.3444 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1912 1.6365 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1553 0.2403 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4233 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4866 0.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3968 -1.8719 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4233 -0.5254 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4866 0.0609 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3968 -1.8719 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1366 2.1585 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0000 3.4244 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1366 2.1585 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2246 -2.3718 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2246 -2.3718 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 10 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 5 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 12 17 1 0 0 0 0 -M END -> -NSC-176 - -$$$$ -#16953/NSC 17821 -ROtclserve09080318352D 0 0.00000 0.00000 16953 - - 70 74 0 0 0 0 0 0 0 0999 V2000 - -3.5605 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5605 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0465 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0545 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5505 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5505 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9955 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9955 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9965 -1.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4695 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4695 -1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9395 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9395 0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3845 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4015 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0994 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0994 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6494 -0.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6494 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2294 0.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7404 0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7404 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2544 1.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2704 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2544 1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8004 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8004 0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1155 -1.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5505 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4015 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6494 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1904 -0.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3504 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7918 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0080 -0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9884 -0.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7189 0.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3738 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3820 -1.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7270 -1.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9955 1.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4587 0.5534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4235 0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9967 -2.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0416 -0.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2379 -1.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0221 -0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3842 -0.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5273 -0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3125 0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5631 1.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9429 -0.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5979 -0.8299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2478 0.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0320 0.9595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2283 0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4430 -1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0873 1.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5505 1.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0137 1.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0617 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4015 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8647 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1126 1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6494 1.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1862 1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8628 -0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0229 -0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6780 -0.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6779 -0.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 6 1 0 0 0 0 - 26 27 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 8 1 0 0 0 0 - 15 30 1 0 0 0 0 - 6 9 2 0 0 0 0 - 24 27 1 0 0 0 0 - 3 5 1 0 0 0 0 - 15 16 2 0 0 0 0 - 27 33 1 0 0 0 0 - 5 29 1 0 0 0 0 - 16 19 1 0 0 0 0 - 14 17 2 0 0 0 0 - 8 10 1 0 0 0 0 - 23 26 1 0 0 0 0 - 7 13 1 0 0 0 0 - 2 28 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 3 1 0 0 0 0 - 23 25 1 0 0 0 0 - 12 14 1 0 0 0 0 - 10 12 1 0 0 0 0 - 13 15 1 0 0 0 0 - 9 11 1 0 0 0 0 - 16 17 1 0 0 0 0 - 12 13 2 0 0 0 0 - 10 11 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 19 22 1 0 0 0 0 - 21 32 1 0 0 0 0 - 19 31 1 0 0 0 0 - 21 24 1 0 0 0 0 - 21 22 1 0 0 0 0 - 1 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 36 1 0 0 0 0 - 3 37 1 0 0 0 0 - 3 38 1 0 0 0 0 - 4 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 7 41 1 0 0 0 0 - 7 42 1 0 0 0 0 - 8 43 1 0 0 0 0 - 9 44 1 0 0 0 0 - 10 45 1 0 0 0 0 - 11 46 1 0 0 0 0 - 11 47 1 0 0 0 0 - 14 48 1 0 0 0 0 - 17 49 1 0 0 0 0 - 21 50 1 0 0 0 0 - 22 51 1 0 0 0 0 - 24 52 1 0 0 0 0 - 24 53 1 0 0 0 0 - 26 54 1 0 0 0 0 - 26 55 1 0 0 0 0 - 27 56 1 0 0 0 0 - 28 57 1 0 0 0 0 - 29 58 1 0 0 0 0 - 29 59 1 0 0 0 0 - 29 60 1 0 0 0 0 - 30 61 1 0 0 0 0 - 30 62 1 0 0 0 0 - 30 63 1 0 0 0 0 - 31 64 1 0 0 0 0 - 31 65 1 0 0 0 0 - 31 66 1 0 0 0 0 - 32 67 1 0 0 0 0 - 33 68 1 0 0 0 0 - 33 69 1 0 0 0 0 - 33 70 1 0 0 0 0 -M END -> -NSC-17821 - -$$$$ -18272 -rtcorina 08199617423D -Corina 1.7 0002 26.07.1996 - 50 52 - -0.1461 2.0973 -0.6118 N 0 0 0 - -0.4101 1.0952 0.2500 C 0 0 0 - 1.1718 2.5159 -0.8141 C 0 0 0 - -1.8130 0.5594 0.3757 C 0 0 0 - 0.4815 0.6247 0.9245 O 0 0 0 - 1.4649 3.8363 -0.9743 C 0 0 0 - 2.2771 1.5357 -0.8526 C 0 0 0 - -1.8387 -0.5642 1.4138 C 0 0 0 - 2.8811 4.2301 -1.1863 C 0 0 0 - 0.4615 4.7934 -0.9406 N 0 0 0 - 2.0608 0.3696 -1.1181 O 0 0 0 - 3.6568 2.0011 -0.5605 C 0 0 0 - 3.1559 5.2833 -1.7269 O 0 0 0 - 3.9500 3.3186 -0.7276 C 0 0 0 - 0.0775 6.2046 -1.0259 C 0 0 0 - -0.9630 5.1057 -0.8007 C 0 0 0 - 4.6275 1.1101 -0.1269 N 0 0 0 - 5.2350 3.8011 -0.4652 N 0 0 0 - 0.4292 7.1088 0.1572 C 0 0 0 - 4.9931 -0.2627 0.2306 C 0 0 0 - 6.0122 0.8769 0.2908 C 0 0 0 - 5.3965 5.0042 0.1205 C 0 0 0 - 4.4621 -0.8169 1.5542 C 0 0 0 - 6.7787 5.5802 0.2901 C 0 0 0 - 4.4293 5.6233 0.5112 O 0 0 0 - 6.6822 6.9436 0.9776 C 0 0 0 - -0.8704 2.5252 -1.0946 H 0 0 0 - -2.4811 1.3608 0.6910 H 0 0 0 - -2.1413 0.1709 -0.5884 H 0 0 0 - -2.8534 -0.9517 1.5047 H 0 0 0 - -1.1706 -1.3656 1.0985 H 0 0 0 - -1.5105 -0.1757 2.3779 H 0 0 0 - 0.1078 6.6786 -2.0070 H 0 0 0 - -1.6196 4.8569 -1.6344 H 0 0 0 - -1.4047 5.0188 0.1920 H 0 0 0 - 6.0107 3.2702 -0.7045 H 0 0 0 - 0.0849 8.1229 -0.0456 H 0 0 0 - -0.0563 6.7336 1.0581 H 0 0 0 - 1.5095 7.1139 0.3020 H 0 0 0 - 5.0917 -0.9868 -0.5781 H 0 0 0 - 6.7837 0.9022 -0.4788 H 0 0 0 - 6.3119 1.2402 1.2738 H 0 0 0 - 4.8123 -1.8407 1.6860 H 0 0 0 - 4.8235 -0.2005 2.3773 H 0 0 0 - 3.3722 -0.8044 1.5422 H 0 0 0 - 7.3805 4.9071 0.9008 H 0 0 0 - 7.2455 5.6987 -0.6878 H 0 0 0 - 6.0805 7.6167 0.3669 H 0 0 0 - 6.2155 6.8252 1.9555 H 0 0 0 - 7.6819 7.3603 1.1003 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 27 1 0 - 2 4 1 0 - 2 5 2 0 - 3 6 2 0 - 3 7 1 0 - 4 8 1 0 - 4 28 1 0 - 4 29 1 0 - 6 9 1 0 - 6 10 1 0 - 7 11 2 0 - 7 12 1 0 - 8 30 1 0 - 8 31 1 0 - 8 32 1 0 - 9 13 2 0 - 9 14 1 0 - 10 15 1 0 - 10 16 1 0 - 12 17 1 0 - 12 14 2 0 - 14 18 1 0 - 15 19 1 0 - 15 16 1 0 - 15 33 1 0 - 16 34 1 0 - 16 35 1 0 - 17 20 1 0 - 17 21 1 0 - 18 22 1 0 - 18 36 1 0 - 19 37 1 0 - 19 38 1 0 - 19 39 1 0 - 20 23 1 0 - 20 21 1 0 - 20 40 1 0 - 21 41 1 0 - 21 42 1 0 - 22 24 1 0 - 22 25 2 0 - 23 43 1 0 - 23 44 1 0 - 23 45 1 0 - 24 26 1 0 - 24 46 1 0 - 24 47 1 0 - 26 48 1 0 - 26 49 1 0 - 26 50 1 0 -> -NSC-18272 - -$$$$ -187749 -ROtclserve11150011582D 0 0.00000 0.00000132622 -59368-44-4 -193210 0 0 0 0 0 0 0 0 3 V2000 - 6.0978 -0.0540 0.0000 Co 0 4 0 0 0 0 0 0 0 0 0 0 - 5.5978 -0.9201 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0637 0.2048 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5978 0.8120 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5978 -0.9201 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.5978 0.8120 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.0978 -0.0540 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.5978 -1.9201 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9297 0.7048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4241 1.7968 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5826 -1.0937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7319 1.3121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5978 -0.9201 0.0000 P 0 0 0 0 0 0 0 0 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0 0 0 - 16 17 1 0 0 0 0 -M CHG 1 3 1 -M END -> -NSC-196585a - -$$$$ -2 -rtcorina 08199617233D -Corina 1.7 0002 26.07.1996 - 28 31 - -0.0259 2.0557 0.0133 S 0 0 0 - 0.0021 -0.0041 0.0020 S 0 0 0 - 1.4879 2.9574 0.0037 C 0 0 0 - 0.0286 -0.8932 1.5230 C 0 0 0 - 1.6726 4.2606 0.0090 N 0 0 0 - 3.1633 2.3351 -0.0077 S 0 0 0 - 0.0482 -2.1947 1.7182 N 0 0 0 - 0.0436 -0.2571 3.1931 S 0 0 0 - 2.9031 4.8173 0.0002 C 0 0 0 - 3.9868 3.9094 -0.0124 C 0 0 0 - 0.0673 -2.7412 2.9532 C 0 0 0 - 0.0676 -1.8245 4.0295 C 0 0 0 - 3.2391 6.1906 0.0048 C 0 0 0 - 5.2957 4.3191 -0.0209 C 0 0 0 - 0.0893 -4.1116 3.3002 C 0 0 0 - 0.0879 -2.2233 5.3416 C 0 0 0 - 4.5505 6.5910 -0.0051 C 0 0 0 - 5.5885 5.6717 -0.0222 C 0 0 0 - 0.1071 -4.5012 4.6148 C 0 0 0 - 0.1041 -3.5734 5.6453 C 0 0 0 - 2.4542 6.9324 0.0160 H 0 0 0 - 6.0930 3.5906 -0.0262 H 0 0 0 - 0.0917 -4.8598 2.5213 H 0 0 0 - 0.0916 -1.4883 6.1329 H 0 0 0 - 4.7801 7.6463 -0.0016 H 0 0 0 - 6.6148 6.0077 -0.0289 H 0 0 0 - 0.1233 -5.5545 4.8529 H 0 0 0 - 0.1202 -3.9009 6.6743 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 2 4 1 0 - 3 5 2 0 - 3 6 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 6 10 1 0 - 7 11 1 0 - 8 12 1 0 - 9 13 2 0 - 9 10 1 0 - 10 14 2 0 - 11 15 2 0 - 11 12 1 0 - 12 16 2 0 - 13 17 1 0 - 13 21 1 0 - 14 18 1 0 - 14 22 1 0 - 15 19 1 0 - 15 23 1 0 - 16 20 1 0 - 16 24 1 0 - 17 18 2 0 - 17 25 1 0 - 18 26 1 0 - 19 20 2 0 - 19 27 1 0 - 20 28 1 0 -> -NSC-2 - -$$$$ -#204217/528642 -rtcorina 11059621273D -Corina 1.7 0002 26.07.1996 - 45 47 - 0.2499 -0.0005 0.1612 C 0 0 0 - -0.1804 -1.2090 0.8688 N 0 3 0 - -1.5104 -1.5067 0.9902 C 0 0 0 - 0.7222 -2.0425 1.4022 C 0 0 0 - -1.8974 -2.6843 1.6806 C 0 0 0 - -2.4841 -0.6753 0.4485 C 0 0 0 - 2.1922 -1.7359 1.2752 C 0 0 0 - 0.3112 -3.1870 2.0718 C 0 0 0 - -3.2669 -2.9951 1.8082 C 0 0 0 - -0.9633 -3.4816 2.1992 N 0 0 0 - -3.8206 -1.0047 0.5881 C 0 0 0 - 1.3460 -4.1092 2.6633 C 0 0 0 - -4.2008 -2.1684 1.2715 C 0 0 0 - -4.7956 -0.1736 0.0465 N 0 0 0 - -5.8643 -0.7166 -0.6305 C 0 0 0 - -7.0815 -0.0174 -0.7053 C 0 0 0 - -5.7479 -1.9029 -1.2215 N 0 0 0 - -8.1196 -0.5743 -1.3790 C 0 0 0 - -6.7647 -2.4356 -1.8748 C 0 0 0 - -9.4386 0.1476 -1.4795 C 0 0 0 - -7.9551 -1.7912 -1.9626 N 0 3 0 - -6.6149 -3.6572 -2.4725 N 0 0 0 - -9.0658 -2.4062 -2.6935 C 0 0 0 - 1.3382 0.0590 0.1724 H 0 0 0 - -0.1012 -0.0389 -0.8700 H 0 0 0 - -0.1672 0.8774 0.6546 H 0 0 0 - -2.1986 0.2232 -0.0783 H 0 0 0 - 2.7703 -2.5188 1.7659 H 0 0 0 - 2.4640 -1.6902 0.2207 H 0 0 0 - 2.4054 -0.7768 1.7473 H 0 0 0 - -3.5723 -3.8892 2.3315 H 0 0 0 - 0.8491 -4.9498 3.1476 H 0 0 0 - 1.9977 -4.4793 1.8718 H 0 0 0 - 1.9395 -3.5655 3.3982 H 0 0 0 - -5.2486 -2.4106 1.3714 H 0 0 0 - -4.7226 0.7885 0.1457 H 0 0 0 - -7.1890 0.9481 -0.2334 H 0 0 0 - -9.3729 1.0994 -0.9524 H 0 0 0 - -9.6748 0.3285 -2.5281 H 0 0 0 - -10.2221 -0.4630 -1.0306 H 0 0 0 - -5.6688 -3.9558 -2.2887 H 0 0 0 - -7.2214 -4.2967 -1.9813 H 0 0 0 - -8.7502 -3.3717 -3.0890 H 0 0 0 - -9.9103 -2.5483 -2.0191 H 0 0 0 - -9.3634 -1.7563 -3.5164 H 0 0 0 - 1 2 1 0 - 1 24 1 0 - 1 25 1 0 - 1 26 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 6 1 0 - 4 7 1 0 - 4 8 2 0 - 5 9 1 0 - 5 10 2 0 - 6 11 2 0 - 6 27 1 0 - 7 28 1 0 - 7 29 1 0 - 7 30 1 0 - 8 12 1 0 - 8 10 1 0 - 9 13 2 0 - 9 31 1 0 - 11 14 1 0 - 11 13 1 0 - 12 32 1 0 - 12 33 1 0 - 12 34 1 0 - 13 35 1 0 - 14 15 1 0 - 14 36 1 0 - 15 16 2 0 - 15 17 1 0 - 16 18 1 0 - 16 37 1 0 - 17 19 2 0 - 18 20 1 0 - 18 21 2 0 - 19 22 1 0 - 19 21 1 0 - 20 38 1 0 - 20 39 1 0 - 20 40 1 0 - 21 23 1 0 - 22 41 1 0 - 22 42 1 0 - 23 43 1 0 - 23 44 1 0 - 23 45 1 0 -> -NSC-204217 - -$$$$ -#204218/528643 -rtcorina 11059621273D -Corina 1.7 0002 26.07.1996 - 39 41 - 0.1208 -0.2176 -1.1055 C 0 0 0 - -0.0611 -0.9635 0.1422 N 0 3 0 - -1.3070 -1.1102 0.6887 C 0 0 0 - 0.9887 -1.5173 0.7628 C 0 0 0 - -1.4527 -1.8382 1.8978 C 0 0 0 - -2.4276 -0.5585 0.0784 C 0 0 0 - 0.8129 -2.2238 1.9447 C 0 0 0 - -2.7346 -1.9919 2.4647 C 0 0 0 - -0.3778 -2.3678 2.4822 N 0 0 0 - -3.6737 -0.7251 0.6562 C 0 0 0 - -3.8153 -1.4442 1.8516 C 0 0 0 - -4.7956 -0.1736 0.0465 N 0 0 0 - -5.9567 -0.9070 -0.0508 C 0 0 0 - -7.1983 -0.2543 -0.1415 C 0 0 0 - -5.9079 -2.2365 -0.0648 N 0 0 0 - -8.3280 -1.0002 -0.2368 C 0 0 0 - -7.0137 -2.9527 -0.1581 C 0 0 0 - -9.6759 -0.3336 -0.3362 C 0 0 0 - -8.2290 -2.3562 -0.2421 N 0 3 0 - -6.9319 -4.3184 -0.1702 N 0 0 0 - -9.4389 -3.1759 -0.3445 C 0 0 0 - 1.1768 -0.2132 -1.3755 H 0 0 0 - -0.4553 -0.6922 -1.8998 H 0 0 0 - -0.2237 0.8075 -0.9695 H 0 0 0 - 1.9776 -1.4138 0.3411 H 0 0 0 - -2.3260 -0.0025 -0.8418 H 0 0 0 - 1.6707 -2.6637 2.4316 H 0 0 0 - -2.8568 -2.5445 3.3845 H 0 0 0 - -4.7953 -1.5647 2.2891 H 0 0 0 - -4.7600 0.7277 -0.3103 H 0 0 0 - -7.2525 0.8243 -0.1350 H 0 0 0 - -9.5483 0.7487 -0.3162 H 0 0 0 - -10.1577 -0.6254 -1.2694 H 0 0 0 - -10.2966 -0.6419 0.5051 H 0 0 0 - -5.9527 -4.5509 -0.0992 H 0 0 0 - -7.3693 -4.6426 0.6794 H 0 0 0 - -9.1651 -4.2308 -0.3332 H 0 0 0 - -10.0952 -2.9618 0.4991 H 0 0 0 - -9.9567 -2.9448 -1.2754 H 0 0 0 - 1 2 1 0 - 1 22 1 0 - 1 23 1 0 - 1 24 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 6 1 0 - 4 7 2 0 - 4 25 1 0 - 5 8 1 0 - 5 9 2 0 - 6 10 2 0 - 6 26 1 0 - 7 9 1 0 - 7 27 1 0 - 8 11 2 0 - 8 28 1 0 - 10 12 1 0 - 10 11 1 0 - 11 29 1 0 - 12 13 1 0 - 12 30 1 0 - 13 14 2 0 - 13 15 1 0 - 14 16 1 0 - 14 31 1 0 - 15 17 2 0 - 16 18 1 0 - 16 19 2 0 - 17 20 1 0 - 17 19 1 0 - 18 32 1 0 - 18 33 1 0 - 18 34 1 0 - 19 21 1 0 - 20 35 1 0 - 20 36 1 0 - 21 37 1 0 - 21 38 1 0 - 21 39 1 0 -> -NSC-204218 - -$$$$ -206190 -ROtclserve11150012092D 0 0.00000 0.000001291030 - - 36 35 0 0 0 0 0 0 0 0 1 V2000 - 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1244 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4422 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6822 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7953 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 6 2 0 0 0 0 - 7 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 4 11 2 0 0 0 0 - 1 12 1 0 0 0 0 - 2 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 15 20 2 0 0 0 0 - 3 21 1 0 0 0 0 - 3 22 1 0 0 0 0 - 3 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 8 25 1 0 0 0 0 - 9 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 11 28 1 0 0 0 0 - 12 29 1 0 0 0 0 - 12 30 1 0 0 0 0 - 12 31 1 0 0 0 0 - 14 32 1 0 0 0 0 - 17 33 1 0 0 0 0 - 18 34 1 0 0 0 0 - 19 35 1 0 0 0 0 - 20 36 1 0 0 0 0 -M END -> -NSC-206190 - -$$$$ -206216 -rtcorina 11059620133D -Corina 1.7 0002 26.07.1996 - 40 42 - -0.5859 1.8449 -1.7203 C 0 0 0 - -0.4272 0.3886 -1.7071 N 0 3 0 - 0.6738 2.4827 -2.2471 C 0 0 0 - -1.3541 -0.4792 -1.2989 C 0 0 0 - 0.6241 -0.2432 -2.0925 N 0 0 0 - 0.8152 2.7175 -3.6018 C 0 0 0 - 1.6858 2.8380 -1.3747 C 0 0 0 - -2.6280 -0.1627 -0.8164 N 0 0 0 - -0.8508 -1.6883 -1.4336 N 0 0 0 - 0.4421 -1.5121 -1.9535 N 0 0 0 - 1.9709 3.3025 -4.0851 C 0 0 0 - 2.8411 3.4229 -1.8578 C 0 0 0 - -3.4811 -1.1609 -0.4303 C 0 0 0 - 1.4012 -2.5704 -2.2799 C 0 0 0 - 2.9847 3.6530 -3.2135 C 0 0 0 - -4.7276 -0.8512 0.0418 N 0 0 0 - -2.9886 -2.7970 -0.5380 S 0 0 0 - -5.7652 -1.7838 -0.0588 C 0 0 0 - -6.7607 -1.8242 0.9085 C 0 0 0 - -5.8052 -2.6677 -1.1296 C 0 0 0 - -7.7843 -2.7461 0.8060 C 0 0 0 - -6.8312 -3.5869 -1.2262 C 0 0 0 - -7.8183 -3.6280 -0.2583 C 0 0 0 - -1.4248 2.1132 -2.3624 H 0 0 0 - -0.7760 2.1989 -0.7071 H 0 0 0 - 0.0230 2.4437 -4.2829 H 0 0 0 - 1.5734 2.6589 -0.3156 H 0 0 0 - -2.9070 0.7643 -0.7554 H 0 0 0 - 2.0816 3.4854 -5.1437 H 0 0 0 - 3.6315 3.7008 -1.1762 H 0 0 0 - 0.9614 -3.5417 -2.0538 H 0 0 0 - 1.6492 -2.5217 -3.3402 H 0 0 0 - 2.3068 -2.4351 -1.6884 H 0 0 0 - 3.8876 4.1097 -3.5911 H 0 0 0 - -4.8916 0.0151 0.4463 H 0 0 0 - -6.7345 -1.1359 1.7403 H 0 0 0 - -5.0349 -2.6359 -1.8859 H 0 0 0 - -8.5586 -2.7783 1.5581 H 0 0 0 - -6.8628 -4.2744 -2.0585 H 0 0 0 - -8.6196 -4.3478 -0.3362 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 24 1 0 - 1 25 1 0 - 2 4 1 0 - 2 5 2 0 - 3 6 2 0 - 3 7 1 0 - 4 8 1 0 - 4 9 2 0 - 5 10 1 0 - 6 11 1 0 - 6 26 1 0 - 7 12 2 0 - 7 27 1 0 - 8 13 1 0 - 8 28 1 0 - 9 10 1 0 - 10 14 1 0 - 11 15 2 0 - 11 29 1 0 - 12 15 1 0 - 12 30 1 0 - 13 16 1 0 - 13 17 2 0 - 14 31 1 0 - 14 32 1 0 - 14 33 1 0 - 15 34 1 0 - 16 18 1 0 - 16 35 1 0 - 18 19 2 0 - 18 20 1 0 - 19 21 1 0 - 19 36 1 0 - 20 22 2 0 - 20 37 1 0 - 21 23 2 0 - 21 38 1 0 - 22 23 1 0 - 22 39 1 0 - 23 40 1 0 -> -NSC-206216 - -$$$$ -NSC 20888 -ROtclserve09080319122D 0 0.00000 0.0000000 191 -12086-40-7 - 27 36 0 0 0 0 0 0 0 0999 V2000 - 2.6796 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5456 2.0554 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.6796 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4117 2.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0456 2.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0456 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6796 -1.1672 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3592 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2596 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0996 -0.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6796 -2.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2596 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0996 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3592 -2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4902 2.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1341 1.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6886 2.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8914 2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1348 3.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5253 3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7687 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15.2503 -14.3074 -4.9566 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.8341 -12.9376 -2.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9245 -7.7401 -0.1789 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6474 -8.7818 0.5697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3881 -17.9933 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7811 -19.1127 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0895 -16.5958 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8716 -18.8432 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1842 -16.3287 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5721 -17.4529 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2974 -13.4693 -4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7605 -13.5347 -4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2376 -14.5001 -5.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2792 -15.3598 -6.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7918 -15.2283 -6.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3356 -10.5297 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8691 -11.9750 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3435 -9.5500 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4075 -12.4351 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8864 -10.0119 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4218 -11.4542 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3687 -20.2740 1.3914 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1161 -21.2709 1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0037 -19.5227 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6942 -15.4594 -2.9285 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2620 -15.3459 -3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2937 -16.1594 -2.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8634 -14.2083 -4.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7521 -12.6437 -3.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3528 -13.1557 -3.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0038 -14.4308 -3.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2256 -12.1448 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5399 -18.2060 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2361 -20.1997 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7316 -15.2431 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4231 -17.2458 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7158 -12.7246 -3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0488 -14.5803 -5.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9142 -16.1208 -7.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6086 -15.8959 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4644 -10.1690 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0429 -13.5603 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2944 -11.8150 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4512 -14.7533 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5104 -14.4412 -5.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1285 -13.0788 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0603 -11.6576 -3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0397 -11.1477 -3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6596 -11.8063 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3060 -11.5833 0.7492 Br 0 5 0 0 0 0 0 0 0 0 0 0 - 7 9 1 0 0 0 0 - 18 20 1 0 0 0 0 - 17 19 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 17 18 2 0 0 0 0 - 5 21 1 0 0 0 0 - 14 15 1 0 0 0 0 - 2 12 2 0 0 0 0 - 1 23 1 0 0 0 0 - 15 16 2 0 0 0 0 - 8 10 2 0 0 0 0 - 4 19 1 0 0 0 0 - 13 30 1 0 0 0 0 - 9 11 2 0 0 0 0 - 3 33 1 0 0 0 0 - 8 26 1 0 0 0 0 - 13 14 2 0 0 0 0 - 9 23 1 0 0 0 0 - 3 18 1 0 0 0 0 - 12 13 1 0 0 0 0 - 2 29 1 0 0 0 0 - 10 11 1 0 0 0 0 - 2 16 1 0 0 0 0 - 20 22 2 0 0 0 0 - 21 22 1 0 0 0 0 - 19 21 2 0 0 0 0 - 30 31 1 0 0 0 0 - 23 25 2 0 0 0 0 - 23 24 2 0 0 0 0 - 27 29 1 0 0 0 0 - 27 28 2 0 0 0 0 - 26 27 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 33 1 0 0 0 0 - 6 34 1 0 0 0 0 - 7 35 1 0 0 0 0 - 10 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 12 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 15 40 1 0 0 0 0 - 16 41 1 0 0 0 0 - 17 42 1 0 0 0 0 - 20 43 1 0 0 0 0 - 22 44 1 0 0 0 0 - 26 45 1 0 0 0 0 - 29 46 1 0 0 0 0 - 29 47 1 0 0 0 0 - 30 48 1 0 0 0 0 - 33 49 1 0 0 0 0 - 33 50 1 0 0 0 0 -M CHG 2 2 1 51 -1 -M END -> -NSC-212123a - -$$$$ -2171 -rtcorina 08199617253D -Corina 1.7 0002 26.07.1996 - 15 13 - -0.0156 1.2992 0.0092 C 0 0 0 - 0.0021 -0.0041 0.0020 N 0 0 0 - 1.1656 2.0028 0.0017 N 0 0 0 - -1.2154 1.9704 0.0185 N 0 0 0 - -0.8313 -0.5005 0.0073 H 0 0 0 - 2.0121 1.5293 -0.0089 H 0 0 0 - 1.1524 2.9727 0.0070 H 0 0 0 - -1.2286 2.9403 0.0239 H 0 0 0 - -2.0488 1.4740 0.0198 H 0 0 0 - 9.0169 9.1869 5.0418 C 0 0 0 - 9.0334 7.9727 5.0351 O 0 0 0 - 10.1727 9.8753 5.0345 O 0 0 0 - 7.8429 9.8436 5.0509 O 0 0 0 - 11.0166 9.4033 5.0239 H 0 0 0 - 7.0121 9.3488 5.0522 H 0 0 0 - 1 2 2 0 - 1 3 1 0 - 1 4 1 0 - 2 5 1 0 - 3 6 1 0 - 3 7 1 0 - 4 8 1 0 - 4 9 1 0 - 10 11 2 0 - 10 12 1 0 - 10 13 1 0 - 12 14 1 0 - 13 15 1 0 -> -NSC-2171 - -$$$$ - - -ISIS- 03070308393D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 9.0169 9.1869 5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0334 7.9727 5.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1727 9.8753 5.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8429 9.8436 5.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0166 9.4033 5.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0121 9.3488 5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 -M END -> -NSC-2171c2 - -$$$$ -NSC 223105 -ROtclserve09100318562D 0 0.00000 0.00000001459 -999-99-9 - 57 64 0 0 0 0 0 0 0 0999 V2000 - 4.4373 0.1558 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9832 1.0468 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8914 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6942 -0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3936 0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0627 1.4375 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9777 0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0496 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9832 2.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4204 1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4541 1.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8196 2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1469 2.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8900 -0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3469 -1.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7431 -0.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9021 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6184 1.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1250 -0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1422 1.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1064 1.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6087 2.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9723 0.8377 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.1160 0.3301 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3441 -1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8009 -2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1591 -2.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5747 1.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0813 0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7996 -2.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2080 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3061 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2131 -0.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7544 -1.5429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6197 0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4664 -1.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1844 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9916 -0.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3741 2.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5961 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9103 1.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9329 1.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5390 0.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2799 0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1374 2.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3394 2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0800 2.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9366 -1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4778 -2.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4357 -0.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2825 -2.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7081 2.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5153 -0.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0690 -3.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7671 -2.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8735 1.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 13 1 0 0 0 0 - 3 14 2 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 2 0 0 0 0 - 4 17 1 0 0 0 0 - 5 18 2 0 0 0 0 - 5 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 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3.7149 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6849 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2499 1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7149 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7363 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7149 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7363 -1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1849 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0850 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3149 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4049 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8449 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3348 -0.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5648 -0.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6510 1.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5957 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8488 0.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9514 1.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3960 0.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3905 1.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1374 1.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0821 2.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3960 -0.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9514 -1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0820 -1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1374 -1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3906 -0.7985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0850 -0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3149 -0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4049 -0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8449 -0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5365 0.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8449 0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 1 0 0 0 0 - 2 13 1 0 0 0 0 - 1 9 1 0 0 0 0 - 2 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 11 12 2 3 0 0 0 - 10 11 1 0 0 0 0 - 1 7 1 0 0 0 0 - 9 10 2 3 0 0 0 - 1 3 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 16 1 0 0 0 0 - 4 17 1 0 0 0 0 - 4 18 1 0 0 0 0 - 5 19 1 0 0 0 0 - 5 20 1 0 0 0 0 - 6 21 1 0 0 0 0 - 6 22 1 0 0 0 0 - 6 23 1 0 0 0 0 - 7 24 1 0 0 0 0 - 7 25 1 0 0 0 0 - 8 26 1 0 0 0 0 - 8 27 1 0 0 0 0 - 8 28 1 0 0 0 0 - 10 29 1 0 0 0 0 - 11 30 1 0 0 0 0 - 12 31 1 0 0 0 0 - 13 32 1 0 0 0 0 - 13 33 1 0 0 0 0 - 13 34 1 0 0 0 0 -M END -> -NSC-227342 - -$$$$ -#147048/227376 -rtcorina 11059620213D -Corina 1.7 0002 26.07.1996 -137148 - 0.7938 3.2338 -1.8582 Ge 0 0 0 - 0.0896 0.8548 -1.1504 Sn 0 0 0 - 3.0648 3.1312 -3.0781 Sn 0 0 0 - -0.9882 4.2233 -3.4399 Sn 0 0 0 - 1.0088 4.7257 0.2357 Sn 0 0 0 - 1.4686 0.1068 0.3198 C 0 0 0 - -1.8896 0.9127 -0.3125 C 0 0 0 - 0.1030 -0.4376 -2.8685 C 0 0 0 - 2.8237 2.1148 -4.9572 C 0 0 0 - 3.7801 5.1280 -3.4299 C 0 0 0 - 4.4832 2.0655 -1.8636 C 0 0 0 - -2.8668 3.2297 -3.1141 C 0 0 0 - -1.2107 6.3247 -3.0436 C 0 0 0 - -0.3721 3.9401 -5.4802 C 0 0 0 - 0.6854 3.5379 1.9983 C 0 0 0 - 2.9777 5.5868 0.3030 C 0 0 0 - -0.4575 6.2959 0.1506 C 0 0 0 - 1.4869 -1.2405 0.6278 C 0 0 0 - 2.3409 0.9726 0.9530 C 0 0 0 - -2.4900 -0.2535 0.1231 C 0 0 0 - -2.5595 2.1173 -0.2043 C 0 0 0 - -0.3607 -1.7352 -2.7609 C 0 0 0 - 0.5701 0.0311 -4.0824 C 0 0 0 - 3.9206 1.8919 -5.7680 C 0 0 0 - 1.5723 1.6792 -5.3519 C 0 0 0 - 4.9342 5.3295 -4.1633 C 0 0 0 - 3.0825 6.2108 -2.9274 C 0 0 0 - 5.8284 2.1025 -2.1788 C 0 0 0 - 4.0503 1.3478 -0.7641 C 0 0 0 - -3.9942 3.6412 -3.7995 C 0 0 0 - -2.9458 2.1754 -2.2231 C 0 0 0 - -2.0496 7.0913 -3.8303 C 0 0 0 - -0.5190 6.9080 -1.9982 C 0 0 0 - -1.1364 4.4542 -6.5106 C 0 0 0 - 0.7917 3.2486 -5.7612 C 0 0 0 - 0.8528 4.0992 3.2502 C 0 0 0 - 0.3046 2.2142 1.8796 C 0 0 0 - 3.2956 6.5091 1.2821 C 0 0 0 - 3.9277 5.2136 -0.6297 C 0 0 0 - -0.5240 7.2349 1.1625 C 0 0 0 - -1.3301 6.3695 -0.9193 C 0 0 0 - 2.3736 -1.7215 1.5732 C 0 0 0 - 3.2274 0.4917 1.8981 C 0 0 0 - -3.7628 -0.2163 0.6618 C 0 0 0 - -3.8318 2.1545 0.3343 C 0 0 0 - -0.3521 -2.5663 -3.8657 C 0 0 0 - 0.5787 -0.7997 -5.1870 C 0 0 0 - 3.7655 1.2383 -6.9765 C 0 0 0 - 1.4173 1.0258 -6.5600 C 0 0 0 - 5.3942 6.6135 -4.3895 C 0 0 0 - 3.5424 7.4944 -3.1536 C 0 0 0 - 6.7405 1.4171 -1.3979 C 0 0 0 - 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0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6468 0.4291 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9097 1.9253 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5825 1.4874 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7139 2.2358 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3314 -1.5057 -0.2183 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.6383 0.2470 0.0493 Br 0 5 0 0 0 0 0 0 0 0 0 0 - -3.4132 -0.3861 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2606 -0.9827 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1289 -2.3004 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5229 -2.3535 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8916 -0.7050 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.9082 0.6245 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7938 2.5093 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6482 1.7302 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6638 3.0622 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5291 0.2430 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4657 -0.7742 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3766 -0.3537 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2000 -1.8135 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1529 -0.3931 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1814 -2.6884 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0682 -3.1311 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2448 -1.6713 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4151 -1.7639 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4622 -3.1842 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5754 -2.7416 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 9 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 14 1 0 0 0 0 - 4 15 1 0 0 0 0 - 5 16 1 0 0 0 0 - 6 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 10 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 11 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 12 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 12 28 1 0 0 0 0 -M CHG 2 7 1 8 -1 -M END -> -NSC-24 - -$$$$ -243528 -rtcorina 11059620273D -Corina 1.7 0002 26.07.1996 - 14 14 - -0.0144 1.2138 0.0087 N 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.1077 1.8822 0.0016 C 0 0 0 - 1.2857 3.3472 0.0078 C 0 0 0 - 2.4907 1.3369 -0.0080 C 0 0 0 - 0.1860 4.3776 0.0233 C 0 0 0 - 2.5578 3.5866 -0.0026 N 0 0 0 - 2.8183 0.1659 -0.0112 O 0 0 0 - 3.3066 2.4110 -0.0123 N 0 0 0 - -0.8287 -0.4989 0.0073 H 0 0 0 - 0.6235 5.3759 0.0246 H 0 0 0 - -0.4386 4.2558 -0.8616 H 0 0 0 - -0.4223 4.2463 0.9182 H 0 0 0 - 4.2758 2.3710 -0.0187 H 0 0 0 - 1 2 1 0 - 1 3 2 0 - 2 10 1 0 - 3 4 1 0 - 3 5 1 0 - 4 6 1 0 - 4 7 2 0 - 5 8 2 0 - 5 9 1 0 - 6 11 1 0 - 6 12 1 0 - 6 13 1 0 - 7 9 1 0 - 9 14 1 0 -> -NSC-243528 - -$$$$ -248494 - -999-99-9 - 30 49 - 0.0000 0.0000 0.0000 N 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 Rh 0 0 0 0 0 - 0.0000 0.0000 0.0000 Rh 0 0 0 0 0 - 0.0000 0.0000 0.0000 Rh 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 N 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 2 1 1 0 0 0 - 3 1 1 0 0 0 - 4 1 1 0 0 0 - 5 2 1 0 0 0 - 6 3 1 0 0 0 - 7 4 1 0 0 0 - 8 4 1 0 0 0 - 9 4 1 0 0 0 - 10 7 1 0 0 0 - 11 7 1 0 0 0 - 12 7 1 0 0 0 - 13 7 1 0 0 0 - 14 7 1 0 0 0 - 15 7 1 0 0 0 - 16 8 1 0 0 0 - 17 8 1 0 0 0 - 18 8 1 0 0 0 - 19 8 1 0 0 0 - 20 8 1 0 0 0 - 21 9 1 0 0 0 - 22 9 1 0 0 0 - 23 9 1 0 0 0 - 24 9 1 0 0 0 - 25 9 1 0 0 0 - 26 10 1 0 0 0 - 27 26 1 0 0 0 - 28 26 1 0 0 0 - 29 27 1 0 0 0 - 30 28 1 0 0 0 - 7 8 1 0 0 0 - 7 9 1 0 0 0 - 8 9 1 0 0 0 - 8 10 1 0 0 0 - 9 10 1 0 0 0 - 11 12 2 0 0 0 - 11 13 1 0 0 0 - 13 14 2 0 0 0 - 12 15 1 0 0 0 - 14 15 1 0 0 0 - 17 18 2 0 0 0 - 16 19 1 0 0 0 - 18 19 1 0 0 0 - 16 20 2 0 0 0 - 17 20 1 0 0 0 - 22 23 1 0 0 0 - 21 24 1 0 0 0 - 23 24 2 0 0 0 - 21 25 1 0 0 0 - 22 25 2 0 0 0 -> -NSC-248494-0 - -$$$$ - - -ISIS- 09100217302D - - 53 72 0 0 0 0 0 0 0 0999 V2000 - 7.6722 -5.2505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0329 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0356 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0368 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0393 -2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0755 -5.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1043 -3.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3344 -5.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5150 -4.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1628 -2.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0333 -1.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9098 -2.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0241 -2.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0233 -1.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0550 -2.9207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9215 -13.5273 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5564 -14.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5539 -14.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8000 -11.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5471 -15.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5447 -15.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 -9.2875 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3625 -12.0250 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5417 -8.6583 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6708 -6.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2199 -7.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0582 -7.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2215 -9.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6950 -8.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0399 -7.4338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0637 -13.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1198 -15.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8087 -14.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8227 -13.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8846 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3215 -9.2477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5923 -7.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3528 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1022 -7.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6000 -8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5178 -13.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4842 -14.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2602 -13.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0744 -14.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4210 -15.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5467 -16.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6742 -15.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5599 -15.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5568 -16.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5290 -15.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6675 -6.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9626 -12.8811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1966 -10.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 11 1 0 0 0 0 - 4 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 5 14 1 0 0 0 0 - 5 15 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 22 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 22 27 1 0 0 0 0 - 22 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 22 30 1 0 0 0 0 - 23 31 1 0 0 0 0 - 23 32 1 0 0 0 0 - 23 33 1 0 0 0 0 - 23 34 1 0 0 0 0 - 23 35 1 0 0 0 0 - 24 36 1 0 0 0 0 - 24 37 1 0 0 0 0 - 24 38 1 0 0 0 0 - 24 39 1 0 0 0 0 - 24 40 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 24 25 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 27 30 1 0 0 0 0 - 29 30 1 0 0 0 0 - 32 33 2 0 0 0 0 - 31 34 1 0 0 0 0 - 33 34 1 0 0 0 0 - 31 35 2 0 0 0 0 - 32 35 1 0 0 0 0 - 37 38 1 0 0 0 0 - 36 39 1 0 0 0 0 - 38 39 2 0 0 0 0 - 36 40 1 0 0 0 0 - 37 40 2 0 0 0 0 - 17 41 1 0 0 0 0 - 17 42 1 0 0 0 0 - 18 43 1 0 0 0 0 - 18 44 1 0 0 0 0 - 20 45 1 0 0 0 0 - 20 46 1 0 0 0 0 - 20 47 1 0 0 0 0 - 21 48 1 0 0 0 0 - 21 49 1 0 0 0 0 - 21 50 1 0 0 0 0 - 30 51 1 0 0 0 0 - 34 52 1 0 0 0 0 - 36 53 1 0 0 0 0 - 1 25 1 0 0 0 0 -M END -> -NSC-248494 - -$$$$ - - -ISIS- 09100217332D - - 30 49 0 0 0 0 0 0 0 0999 V2000 - 7.6722 -5.2505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0329 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0356 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0368 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0393 -2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9215 -13.5273 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5564 -14.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5539 -14.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8000 -11.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5471 -15.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5447 -15.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 -9.2875 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3625 -12.0250 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5417 -8.6583 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6708 -6.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2199 -7.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0582 -7.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2215 -9.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6950 -8.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0399 -7.4338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0637 -13.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1198 -15.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8087 -14.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8227 -13.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8846 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3215 -9.2477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5923 -7.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3528 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1022 -7.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6000 -8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 26 1 0 0 0 0 - 14 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 30 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 17 20 1 0 0 0 0 - 19 20 1 0 0 0 0 - 22 23 2 0 0 0 0 - 21 24 1 0 0 0 0 - 23 24 1 0 0 0 0 - 21 25 2 0 0 0 0 - 22 25 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 28 29 2 0 0 0 0 - 26 30 1 0 0 0 0 - 27 30 2 0 0 0 0 - 1 15 1 0 0 0 0 -M END -> -NSC-248494a - -$$$$ - - -ISIS- 09100217372D - - 30 49 0 0 0 0 0 0 0 0999 V2000 - 7.6722 -5.2505 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0329 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0356 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0368 -2.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0393 -2.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9215 -13.5273 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5564 -14.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5539 -14.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8000 -11.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5471 -15.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5447 -15.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 -9.2875 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3625 -12.0250 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5417 -8.6583 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6708 -6.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2199 -7.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0582 -7.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2215 -9.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6950 -8.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0399 -7.4338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0637 -13.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1198 -15.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8087 -14.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8227 -13.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8846 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3215 -9.2477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5923 -7.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3528 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1022 -7.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6000 -8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 26 1 0 0 0 0 - 14 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 30 1 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 -9.2875 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3625 -12.0250 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5417 -8.6583 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6708 -6.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2199 -7.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0582 -7.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2215 -9.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6950 -8.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0399 -7.4338 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0637 -13.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1198 -15.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8087 -14.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8227 -13.4721 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8846 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3215 -9.2477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5923 -7.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3528 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1022 -7.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6000 -8.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 0 - 22 25 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 28 29 2 3 0 0 0 - 26 30 1 0 0 0 0 - 27 30 2 3 0 0 0 - 1 15 1 0 0 0 0 - 1 2 1 0 0 0 0 - 31 32 1 0 0 0 0 - 1 3 1 0 0 0 0 - 33 31 1 0 0 0 0 - 2 4 1 0 0 0 0 - 34 31 1 0 0 0 0 - 3 5 1 0 0 0 0 - 35 31 1 0 0 0 0 - 36 33 1 0 0 0 0 - 36 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 6 7 1 0 0 0 0 - 37 36 1 0 0 0 0 -M END -> -NSC-248494c - -$$$$ - - -ISIS- 09110212392D - - 47 72 0 0 0 0 0 0 0 0999 V2000 - 7.6014 -3.5630 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.9621 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9648 -2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9660 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9685 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8507 -11.8398 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4856 -12.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4831 -12.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7292 -10.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4763 -14.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4739 -14.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6750 -7.6000 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2917 -10.3375 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4709 -6.9708 0.0000 Rh 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6000 -5.2458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1491 -6.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9874 -5.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1507 -7.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6242 -7.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9691 -5.7463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.9929 -12.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0490 -13.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7379 -12.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7519 -11.7846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8138 -13.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2507 -7.5602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.5215 -5.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2820 -4.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0314 -5.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5292 -7.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9833 1.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6709 2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7042 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6084 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7000 0.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6758 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7649 2.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.1695 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8090 -0.5232 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6988 -1.8611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.9602 2.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8159 1.5573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.6556 1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7882 -0.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.6917 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 26 1 0 0 0 0 - 14 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 30 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 17 2 3 0 0 0 - 16 18 1 0 0 0 0 - 18 19 2 3 0 0 0 - 17 20 1 0 0 0 0 - 19 20 1 0 0 0 0 - 22 23 2 3 0 0 0 - 21 24 1 0 0 0 0 - 23 24 1 0 0 0 0 - 21 25 2 3 0 0 0 - 22 25 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 28 29 2 3 0 0 0 - 26 30 1 0 0 0 0 - 27 30 2 3 0 0 0 - 1 15 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 31 32 1 0 0 0 0 - 33 31 1 0 0 0 0 - 34 31 1 0 0 0 0 - 35 31 1 0 0 0 0 - 36 33 1 0 0 0 0 - 36 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 36 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 38 39 1 0 0 0 0 - 9 14 1 0 0 0 0 - 40 38 2 0 0 0 0 - 39 40 1 1 0 0 0 - 12 15 1 0 0 0 0 - 41 40 1 1 0 0 0 - 41 39 1 0 0 0 0 - 41 38 1 0 0 0 0 - 12 16 1 0 0 0 0 - 41 42 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 43 44 1 0 0 0 0 - 12 19 1 0 0 0 0 - 45 43 2 0 0 0 0 - 44 45 1 1 0 0 0 - 12 20 1 0 0 0 0 - 46 45 1 1 0 0 0 - 46 44 1 0 0 0 0 - 46 43 1 0 0 0 0 - 42 46 1 0 0 0 0 - 13 21 1 0 0 0 0 - 42 47 1 1 0 0 0 -M END -> -NSC-248494d - -$$$$ - - ACD/Labs0315041246 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 6.5228 -10.5914 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7418 -9.9921 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0221 -10.2243 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4517 -9.0268 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7351 -9.2586 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9485 -8.6596 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5801 -12.3063 1.0940 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.8793 -10.8764 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6212 -12.0359 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4157 -12.9420 2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4043 -13.3709 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9568 -9.6975 0.0556 Br 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 11 1 0 0 0 0 -M CHG 2 7 1 12 -1 -M END -> -NSC-24a - -$$$$ -#23007/NSC 25427 -ROtclserve09080320033D 0 0.00000 0.00000 23007 - - 37 39 0 0 0 0 0 0 0 0999 V2000 - -0.0220 -1.9968 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0305 -1.1195 -0.1510 B 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5667 1.3465 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4260 1.8416 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5740 0.0648 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4427 -0.7243 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2929 1.0546 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3040 -0.2314 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6147 -3.1977 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1047 -3.1392 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0354 -0.2709 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1488 0.5429 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2225 -0.2032 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4489 1.4250 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5231 0.6783 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6363 1.4924 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0229 -1.6783 -1.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8001 2.2067 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6622 2.3128 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4202 2.8431 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4637 -0.3203 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4514 -1.7289 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4017 1.4413 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7012 -3.1247 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2541 -4.0893 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8358 -3.5650 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8610 -3.6347 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8030 -0.9628 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7837 0.4902 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8884 0.7308 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8709 2.1814 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7706 2.7773 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8349 2.8920 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6868 1.5728 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3862 3.2504 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4294 1.8123 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0485 2.5179 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 2 0 0 0 0 - 14 16 2 0 0 0 0 - 2 17 2 0 0 0 0 - 13 15 2 0 0 0 0 - 6 8 2 0 0 0 0 - 2 13 1 0 0 0 0 - 2 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 1 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 18 1 0 0 0 0 - 3 4 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 14 1 0 0 0 0 - 10 17 1 0 0 0 0 - 9 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 4 20 1 0 0 0 0 - 5 21 1 0 0 0 0 - 6 22 1 0 0 0 0 - 7 23 1 0 0 0 0 - 9 24 1 0 0 0 0 - 9 25 1 0 0 0 0 - 10 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 11 28 1 0 0 0 0 - 12 29 1 0 0 0 0 - 15 30 1 0 0 0 0 - 16 31 1 0 0 0 0 - 18 32 1 0 0 0 0 - 18 33 1 0 0 0 0 - 18 34 1 0 0 0 0 - 19 35 1 0 0 0 0 - 19 36 1 0 0 0 0 - 19 37 1 0 0 0 0 -M END -> -NSC-25427 - -$$$$ -2632 -rtcorina 08199617263D -Corina 1.7 0002 26.07.1996 - 76 80 - 0.6808 0.2700 0.0295 C 0 0 0 - 0.8103 -1.2289 -0.2484 C 0 0 0 - 2.0438 0.9106 -0.0248 C 0 0 0 - -0.5527 -1.8695 -0.1941 C 0 0 0 - 2.6557 1.4574 -1.1687 C 0 0 0 - 2.8954 1.0669 1.0237 C 0 0 0 - -1.5277 -1.1962 0.0426 O 0 0 0 - -0.6836 -3.1880 -0.4087 O 0 0 0 - 2.0961 1.4508 -2.4362 C 0 0 0 - 3.8778 1.9681 -0.7897 N 0 0 0 - 2.6433 0.6265 2.4427 C 0 0 0 - 4.0537 1.7120 0.5514 C 0 0 0 - 2.7130 2.0085 -3.5589 C 0 0 0 - 5.1603 2.0068 1.3348 C 0 0 0 - 2.1756 1.9261 -4.9235 C 0 0 0 - 3.8564 2.6948 -3.5982 N 0 0 0 - 6.2859 2.6757 0.8597 C 0 0 0 - 0.9170 1.2185 -5.3551 C 0 0 0 - 3.0302 2.6094 -5.7157 C 0 0 0 - 4.0975 3.1164 -4.8408 C 0 0 0 - 7.4915 2.9749 1.6646 C 0 0 0 - 6.4948 3.1677 -0.3626 N 0 0 0 - 1.2473 -0.2284 -5.7267 C 0 0 0 - 2.9133 2.8114 -7.2046 C 0 0 0 - 5.1628 3.9021 -5.2813 C 0 0 0 - 7.7382 2.5994 3.0678 C 0 0 0 - 8.3288 3.6703 0.8389 C 0 0 0 - 7.6702 3.7951 -0.4130 C 0 0 0 - -0.0113 -0.9361 -6.1583 C 0 0 0 - 6.2181 4.3011 -4.4746 C 0 0 0 - 8.1239 3.5211 3.9445 C 0 0 0 - 9.6932 4.2047 1.1906 C 0 0 0 - 8.2119 4.4835 -1.5044 C 0 0 0 - -1.0644 -0.3438 -6.1677 O 0 0 0 - 0.0376 -2.2243 -6.5323 O 0 0 0 - 6.4228 3.9984 -3.1463 N 0 0 0 - 7.2763 5.1149 -4.9097 C 0 0 0 - 7.6121 4.5589 -2.7439 C 0 0 0 - 7.4407 5.6951 -6.2908 C 0 0 0 - 8.1416 5.2891 -3.8435 C 0 0 0 - 9.3869 6.0780 -3.8504 C 0 0 0 - 9.3755 7.3337 -4.2849 C 0 0 0 - 0.0355 0.7245 -0.7223 H 0 0 0 - 0.2479 0.4201 1.0185 H 0 0 0 - 1.2432 -1.3790 -1.2375 H 0 0 0 - 1.4556 -1.6834 0.5034 H 0 0 0 - -1.5582 -3.5991 -0.3739 H 0 0 0 - 1.1286 0.9881 -2.5636 H 0 0 0 - 4.5052 2.4300 -1.3675 H 0 0 0 - 3.5028 0.8844 3.0614 H 0 0 0 - 1.7554 1.1289 2.8267 H 0 0 0 - 2.4891 -0.4523 2.4664 H 0 0 0 - 5.1480 1.7009 2.3706 H 0 0 0 - 0.1961 1.2282 -4.5376 H 0 0 0 - 0.4922 1.7279 -6.2201 H 0 0 0 - 1.9681 -0.2381 -6.5443 H 0 0 0 - 1.6721 -0.7378 -4.8618 H 0 0 0 - 3.7558 3.4059 -7.5579 H 0 0 0 - 2.9173 1.8426 -7.7041 H 0 0 0 - 1.9821 3.3319 -7.4286 H 0 0 0 - 5.1662 4.2187 -6.3138 H 0 0 0 - 7.6056 1.5753 3.3841 H 0 0 0 - 8.1723 4.5592 3.6505 H 0 0 0 - 8.3889 3.2319 4.9507 H 0 0 0 - 10.1176 4.7147 0.3258 H 0 0 0 - 9.6058 4.9069 2.0197 H 0 0 0 - 10.3431 3.3791 1.4806 H 0 0 0 - 9.1575 4.9870 -1.3674 H 0 0 0 - -0.7700 -2.6783 -6.8093 H 0 0 0 - 5.8291 3.4713 -2.5890 H 0 0 0 - 6.6036 5.3859 -6.9167 H 0 0 0 - 7.4646 6.7829 -6.2274 H 0 0 0 - 8.3727 5.3360 -6.7272 H 0 0 0 - 10.3085 5.6354 -3.5023 H 0 0 0 - 8.4713 7.7529 -4.7010 H 0 0 0 - 10.2703 7.9351 -4.2219 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 43 1 0 - 1 44 1 0 - 2 4 1 0 - 2 45 1 0 - 2 46 1 0 - 3 5 2 0 - 3 6 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 5 10 1 0 - 6 11 1 0 - 6 12 2 0 - 8 47 1 0 - 9 13 2 0 - 9 48 1 0 - 10 12 1 0 - 10 49 1 0 - 11 50 1 0 - 11 51 1 0 - 11 52 1 0 - 12 14 1 0 - 13 15 1 0 - 13 16 1 0 - 14 17 2 0 - 14 53 1 0 - 15 18 1 0 - 15 19 2 0 - 16 20 2 0 - 17 21 1 0 - 17 22 1 0 - 18 23 1 0 - 18 54 1 0 - 18 55 1 0 - 19 24 1 0 - 19 20 1 0 - 20 25 1 0 - 21 26 1 0 - 21 27 2 0 - 22 28 2 0 - 23 29 1 0 - 23 56 1 0 - 23 57 1 0 - 24 58 1 0 - 24 59 1 0 - 24 60 1 0 - 25 30 2 0 - 25 61 1 0 - 26 31 2 0 - 26 62 1 0 - 27 32 1 0 - 27 28 1 0 - 28 33 1 0 - 29 34 2 0 - 29 35 1 0 - 30 36 1 0 - 30 37 1 0 - 31 63 1 0 - 31 64 1 0 - 32 65 1 0 - 32 66 1 0 - 32 67 1 0 - 33 38 2 0 - 33 68 1 0 - 35 69 1 0 - 36 38 1 0 - 36 70 1 0 - 37 39 1 0 - 37 40 2 0 - 38 40 1 0 - 39 71 1 0 - 39 72 1 0 - 39 73 1 0 - 40 41 1 0 - 41 42 2 0 - 41 74 1 0 - 42 75 1 0 - 42 76 1 0 -> -NSC-2632 - -$$$$ - - ACD/Labs0904021255 - - 76 80 0 0 0 0 0 0 0 0 1 V2000 - 13.6669 -16.7495 9.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5266 -18.2096 8.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3419 -15.9287 8.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8627 -18.9419 9.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7160 -15.1342 7.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6922 -15.8224 7.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6063 -18.3478 10.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5695 -20.2653 9.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3422 -14.9952 7.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6470 -14.5377 6.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7893 -16.5204 8.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8551 -14.9520 6.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7105 -14.1763 6.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0814 -14.5761 6.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2567 -14.0533 6.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3017 -13.3709 5.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2515 -13.6796 5.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2213 -14.8029 6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0221 -13.1759 5.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3288 -12.7379 4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5633 -13.2966 4.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2824 -13.0151 4.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9078 -16.1057 6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6671 -12.7355 4.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5025 -11.8070 3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8696 -13.8289 5.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3335 -12.3931 3.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8793 -12.2210 3.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8447 -16.8721 6.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7374 -11.4023 3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0350 -13.2521 4.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3616 -11.6732 2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2499 -11.3598 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3993 -16.4403 7.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4008 -18.0584 6.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9458 -11.8454 3.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9048 -10.4598 2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8786 -11.1978 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8115 -9.7093 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2527 -10.3266 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9003 -9.4169 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7562 -8.0903 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2151 -16.7013 10.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7592 -16.3677 9.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4266 -18.6068 8.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9615 -18.2777 7.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1418 -20.7482 10.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7678 -15.5214 7.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4729 -13.9026 5.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5595 -15.8946 8.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0943 -17.3284 8.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4375 -16.7970 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9008 -14.9801 6.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3950 -14.2459 6.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5819 -15.0031 7.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7332 -16.6671 6.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5777 -15.8986 5.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3446 -11.9535 5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0160 -13.4896 4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7477 -12.4724 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6849 -11.4015 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9722 -14.6359 5.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8956 -13.6369 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0431 -12.4372 4.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2662 -11.7810 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1312 -10.7012 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3670 -12.0624 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8222 -10.8203 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7045 -18.5770 6.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1188 -12.5301 4.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0782 -8.7511 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9645 -9.7639 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6693 -10.1156 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4595 -9.7112 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1944 -7.4712 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2106 -7.7203 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 9 13 2 0 0 0 0 - 10 12 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 14 17 2 0 0 0 0 - 15 18 1 0 0 0 0 - 15 19 2 0 0 0 0 - 16 20 2 0 0 0 0 - 17 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 26 1 0 0 0 0 - 21 27 2 0 0 0 0 - 22 28 2 0 0 0 0 - 23 29 1 0 0 0 0 - 25 30 2 0 0 0 0 - 26 31 2 0 0 0 0 - 27 32 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 33 1 0 0 0 0 - 29 34 2 0 0 0 0 - 29 35 1 0 0 0 0 - 30 36 1 0 0 0 0 - 30 37 1 0 0 0 0 - 33 38 2 0 0 0 0 - 36 38 1 0 0 0 0 - 37 39 1 0 0 0 0 - 37 40 2 0 0 0 0 - 38 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 43 1 1 0 0 0 0 - 44 1 1 0 0 0 0 - 45 2 1 0 0 0 0 - 46 2 1 0 0 0 0 - 47 8 1 0 0 0 0 - 48 9 1 0 0 0 0 - 49 10 1 0 0 0 0 - 50 11 1 0 0 0 0 - 51 11 1 0 0 0 0 - 52 11 1 0 0 0 0 - 53 14 1 0 0 0 0 - 54 18 1 0 0 0 0 - 55 18 1 0 0 0 0 - 56 23 1 0 0 0 0 - 57 23 1 0 0 0 0 - 58 24 1 0 0 0 0 - 59 24 1 0 0 0 0 - 60 24 1 0 0 0 0 - 61 25 1 0 0 0 0 - 62 26 1 0 0 0 0 - 63 31 1 0 0 0 0 - 64 31 1 0 0 0 0 - 65 32 1 0 0 0 0 - 66 32 1 0 0 0 0 - 67 32 1 0 0 0 0 - 68 33 1 0 0 0 0 - 69 35 1 0 0 0 0 - 70 36 1 0 0 0 0 - 71 39 1 0 0 0 0 - 72 39 1 0 0 0 0 - 73 39 1 0 0 0 0 - 74 41 1 0 0 0 0 - 75 42 1 0 0 0 0 - 76 42 1 0 0 0 0 -M END -> -NSC-2632a - -$$$$ -NSC 265 -ROtclserve09080314582D 0 0.00000 0.00000 265 - - 27 28 0 0 0 0 0 0 0 0999 V2000 - 2.2174 -0.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7245 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6124 0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0074 -0.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2524 0.1155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9735 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8044 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4894 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1204 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1204 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4894 -0.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8044 -1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4574 -1.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4044 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6144 0.1155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2195 0.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5704 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9654 0.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9655 1.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8042 1.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9366 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9365 -0.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8042 -1.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0103 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4044 -0.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4777 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9368 1.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 6 19 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 8 11 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 11 12 2 0 0 0 0 - 14 15 2 3 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 19 1 0 0 0 0 - 7 20 1 0 0 0 0 - 8 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 12 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 19 27 1 0 0 0 0 -M END -> -NSC-265 - -$$$$ -#2656/NSC 2670 -ROtclserve09080315243D 0 0.00000 0.00000 2656 - - 15 15 0 0 0 0 0 0 0 0999 V2000 - -2.3538 0.0017 1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9727 1.2081 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3512 1.2006 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2710 0.0000 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9726 -1.2081 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0399 -0.0001 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3512 -1.2007 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5985 0.0001 0.0583 P 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4907 -0.0017 -1.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4367 2.1456 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8949 2.1337 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4365 -2.1456 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1197 -0.0001 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8949 -2.1338 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4271 -0.0014 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 8 1 0 0 0 0 - 4 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 1 8 2 0 0 0 0 - 2 4 1 0 0 0 0 - 2 3 2 0 0 0 0 - 6 7 2 0 0 0 0 - 5 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 3 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 9 15 1 0 0 0 0 -M END -> -NSC-2670 - -$$$$ -NSC 267078 -ROtclserve09100323543D 0 0.00000 0.00000001574 -999-99-9 - 85 92 0 0 0 0 0 0 0 0999 V2000 - -0.4270 -4.6175 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5070 -5.8851 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1682 -3.4993 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1022 -7.0033 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5522 -2.5935 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5221 -3.1930 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4289 -6.8065 3.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2694 -8.2178 1.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4087 -1.6507 0.7518 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7396 -2.5844 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6305 -3.9267 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6925 -2.0962 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0416 0.0815 -0.2621 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3851 -1.6767 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6692 -1.5824 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4343 1.9930 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9127 -0.4147 -0.9216 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.7709 0.4174 -1.1462 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.6056 -1.5736 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7619 -0.5123 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5190 2.9494 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7153 2.4443 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8846 0.5346 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2294 1.6904 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4378 -2.7285 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9195 -0.2268 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7349 0.0881 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1536 4.0279 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6534 2.7652 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5069 3.7224 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7477 1.7710 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4188 1.4325 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1639 0.3225 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9237 -0.6083 -2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4865 5.3080 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5752 4.6171 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2239 2.4456 -2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2170 0.6041 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0702 -0.6424 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0248 5.1159 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4613 1.1533 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2590 -1.3388 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6649 6.3959 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5017 1.3041 -2.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5248 1.4751 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1958 -1.7642 -3.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3882 -1.4865 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6881 7.3626 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2092 6.4621 4.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4279 -4.3357 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2005 -4.8050 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1344 -5.6976 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4940 -6.1668 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6513 -8.9353 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2928 -3.5062 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9894 -4.7405 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4496 -3.2374 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2541 -4.3329 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5825 -2.1577 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1409 -3.0287 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9882 -2.4248 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7862 -3.5675 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2240 3.6754 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6620 2.3455 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9226 1.2474 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5550 -0.4059 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6480 -1.6274 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2424 -0.0686 -3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3071 5.5714 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2547 6.1072 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6828 4.4168 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2935 5.6597 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5219 4.4219 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9593 2.9051 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7358 1.9504 -3.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5589 3.2143 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.4583 -0.3209 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8259 1.3325 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3459 0.3767 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7515 -1.1820 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2042 4.8524 3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7659 4.3166 2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.3233 1.8276 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1511 -1.9333 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6199 7.2834 4.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 2 0 0 0 0 - 12 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 20 2 0 0 0 0 - 16 21 1 0 0 0 0 - 16 22 1 0 0 0 0 - 17 23 2 0 0 0 0 - 18 24 2 0 0 0 0 - 19 25 1 0 0 0 0 - 19 26 2 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 21 29 2 0 0 0 0 - 22 30 1 0 0 0 0 - 22 31 2 0 0 0 0 - 24 32 1 0 0 0 0 - 26 33 1 0 0 0 0 - 27 34 1 0 0 0 0 - 28 35 1 0 0 0 0 - 30 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 33 38 1 0 0 0 0 - 34 39 1 0 0 0 0 - 35 40 1 0 0 0 0 - 38 41 1 0 0 0 0 - 39 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 41 44 2 0 0 0 0 - 41 45 1 0 0 0 0 - 42 46 2 0 0 0 0 - 42 47 1 0 0 0 0 - 43 48 2 0 0 0 0 - 43 49 1 0 0 0 0 - 9 12 1 0 0 0 0 - 14 17 1 0 0 0 0 - 18 20 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 29 1 0 0 0 0 - 28 30 2 0 0 0 0 - 23 31 1 0 0 0 0 - 27 32 2 0 0 0 0 - 1 50 1 0 0 0 0 - 1 51 1 0 0 0 0 - 2 52 1 0 0 0 0 - 2 53 1 0 0 0 0 - 8 54 1 0 0 0 0 - 10 55 1 0 0 0 0 - 11 56 1 0 0 0 0 - 11 57 1 0 0 0 0 - 11 58 1 0 0 0 0 - 15 59 1 0 0 0 0 - 25 60 1 0 0 0 0 - 25 61 1 0 0 0 0 - 25 62 1 0 0 0 0 - 29 63 1 0 0 0 0 - 31 64 1 0 0 0 0 - 33 65 1 0 0 0 0 - 33 66 1 0 0 0 0 - 34 67 1 0 0 0 0 - 34 68 1 0 0 0 0 - 35 69 1 0 0 0 0 - 35 70 1 0 0 0 0 - 36 71 1 0 0 0 0 - 36 72 1 0 0 0 0 - 36 73 1 0 0 0 0 - 37 74 1 0 0 0 0 - 37 75 1 0 0 0 0 - 37 76 1 0 0 0 0 - 38 77 1 0 0 0 0 - 38 78 1 0 0 0 0 - 39 79 1 0 0 0 0 - 39 80 1 0 0 0 0 - 40 81 1 0 0 0 0 - 40 82 1 0 0 0 0 - 45 83 1 0 0 0 0 - 47 84 1 0 0 0 0 - 49 85 1 0 0 0 0 -M CHG 2 17 1 18 1 -M END -> -NSC-267078 - -$$$$ -NSC 2755 -ROtclserve09080315243D 0 0.00000 0.00000 2741 - - 32 33 0 0 0 0 0 0 0 0999 V2000 - 0.4131 -3.1057 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0651 -2.0473 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4452 -0.8354 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8565 -2.9800 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8736 -0.6478 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5459 -1.7618 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4962 0.5141 -0.5283 N 0 3 0 0 0 0 0 0 0 0 0 0 - -2.8540 -1.5997 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7417 0.7062 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4726 -0.3644 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3871 1.9423 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7919 -0.1268 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6756 2.1135 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3650 1.0832 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4268 1.3569 0.4698 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 2.3696 -2.2269 -1.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7947 1.6060 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3088 3.3382 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9321 -4.0436 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -0.0333 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3380 -3.8097 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3712 -2.4047 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8740 2.7502 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3432 -0.9052 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3756 1.2566 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8308 -1.5017 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8169 -3.0772 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2608 2.2081 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0843 1.1917 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5172 2.2304 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8412 4.0589 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2173 3.4706 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 9 2 0 0 0 0 - 1 4 2 0 0 0 0 - 2 16 1 0 0 0 0 - 6 8 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 7 1 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 4 6 1 0 0 0 0 - 8 10 2 0 0 0 0 - 12 14 2 0 0 0 0 - 7 17 1 0 0 0 0 - 11 13 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 12 1 0 0 0 0 - 9 11 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 14 1 0 0 0 0 - 1 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 16 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 -M CHG 2 7 1 15 -1 -M END -> -NSC-2755 - -$$$$ -#24833/NSC 27621 -ROtclserve09080320253D 0 0.00000 0.00000 24833 - - 76 82 0 0 0 0 0 0 0 0999 V2000 - 5.5428 -2.5843 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6849 -0.6227 -0.6812 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.1445 -2.6557 -0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7017 -1.4449 -0.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7152 1.1016 0.0963 N 0 3 0 0 0 0 0 0 0 0 0 0 - -6.5841 0.5334 0.8606 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2722 2.0570 -0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8069 1.1947 0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5651 2.1378 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5490 3.1080 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1529 4.0500 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 - -9.0731 4.9461 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 - -10.3865 4.9101 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 - -9.8731 3.0762 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 - -10.7851 3.9770 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6783 0.3912 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3523 0.0323 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3901 0.7434 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7582 0.7318 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7205 0.0208 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4322 0.3729 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2933 -0.3650 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5556 0.3259 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8817 -0.0325 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2027 -1.4154 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3766 -1.0867 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5288 -1.7739 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3523 -0.5416 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5280 -1.5878 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9418 -0.5603 2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7110 -1.6213 3.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3012 -2.6459 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8938 -2.6642 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8355 -1.2970 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1928 -0.7088 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5264 0.4360 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7918 0.9755 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1394 -1.3029 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7276 0.3819 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4018 -0.7551 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3756 -3.8231 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1694 -3.9176 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8209 -4.8905 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0633 -6.0422 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4164 -5.0720 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8628 -6.1333 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8760 7.3830 2.1620 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 4.6032 0.3437 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.1275 4.0791 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.7670 5.6770 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 - -11.1032 5.6137 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 - -10.1865 2.3449 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 - -11.8118 3.9532 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1685 0.3958 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8012 -0.2399 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3092 1.0041 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9432 0.3636 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1726 1.1418 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5387 0.5020 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4533 -1.9470 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9128 -2.5867 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0652 -1.5743 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5798 0.2540 3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.1721 -1.6383 4.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6635 -3.4619 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7146 -3.4925 4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7962 0.9007 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0515 1.8630 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8861 -2.1909 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7166 0.8073 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1365 -1.2150 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8202 -3.0891 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7588 -4.8202 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4091 -6.8726 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4780 -5.1459 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2722 -7.0349 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 41 43 2 0 0 0 0 - 41 42 1 0 0 0 0 - 43 44 1 0 0 0 0 - 38 40 1 0 0 0 0 - 39 40 2 0 0 0 0 - 42 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 44 46 2 0 0 0 0 - 37 39 1 0 0 0 0 - 36 37 2 0 0 0 0 - 5 18 1 0 0 0 0 - 2 34 1 0 0 0 0 - 2 4 2 0 0 0 0 - 8 9 2 0 0 0 0 - 1 3 1 0 0 0 0 - 35 38 2 0 0 0 0 - 1 34 2 0 0 0 0 - 35 36 1 0 0 0 0 - 7 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 41 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 28 1 0 0 0 0 - 4 26 1 0 0 0 0 - 6 8 1 0 0 0 0 - 34 35 1 0 0 0 0 - 10 14 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 20 21 2 0 0 0 0 - 14 15 1 0 0 0 0 - 19 21 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 13 1 0 0 0 0 - 18 19 2 0 0 0 0 - 16 17 2 0 0 0 0 - 17 20 1 0 0 0 0 - 16 18 1 0 0 0 0 - 25 27 1 0 0 0 0 - 32 33 1 0 0 0 0 - 20 22 1 0 0 0 0 - 22 25 2 0 0 0 0 - 24 26 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 28 30 2 0 0 0 0 - 31 33 2 0 0 0 0 - 26 27 2 0 0 0 0 - 30 31 1 0 0 0 0 - 29 32 2 0 0 0 0 - 28 29 1 0 0 0 0 - 2 48 1 0 0 0 0 - 11 49 1 0 0 0 0 - 12 50 1 0 0 0 0 - 13 51 1 0 0 0 0 - 14 52 1 0 0 0 0 - 15 53 1 0 0 0 0 - 16 54 1 0 0 0 0 - 17 55 1 0 0 0 0 - 19 56 1 0 0 0 0 - 21 57 1 0 0 0 0 - 23 58 1 0 0 0 0 - 24 59 1 0 0 0 0 - 25 60 1 0 0 0 0 - 27 61 1 0 0 0 0 - 29 62 1 0 0 0 0 - 30 63 1 0 0 0 0 - 31 64 1 0 0 0 0 - 32 65 1 0 0 0 0 - 33 66 1 0 0 0 0 - 36 67 1 0 0 0 0 - 37 68 1 0 0 0 0 - 38 69 1 0 0 0 0 - 39 70 1 0 0 0 0 - 40 71 1 0 0 0 0 - 42 72 1 0 0 0 0 - 43 73 1 0 0 0 0 - 44 74 1 0 0 0 0 - 45 75 1 0 0 0 0 - 46 76 1 0 0 0 0 -M CHG 3 2 1 5 1 47 -1 -M END -> -NSC-27621 - -$$$$ - - -ISIS- 12300314443D - - 76 82 0 0 0 0 0 0 0 0999 V2000 - 12.0607 -8.1279 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2028 -6.1663 -0.6812 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.6624 -8.1993 -0.5835 N 0 0 3 0 0 0 0 0 0 0 0 0 - 10.2196 -6.9885 -0.5811 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8027 -4.4420 0.0963 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.0647 -5.0102 0.8606 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2484 -3.4866 -0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2836 -4.3489 0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0420 -3.4058 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0248 -2.4356 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6292 -1.5020 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5507 -0.5981 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8623 -0.6371 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3507 -2.4674 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2637 -1.5666 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6584 -5.5769 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9986 -5.8931 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1135 -4.8427 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9267 -4.4291 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8117 -5.4795 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2669 -4.7455 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2246 -5.9086 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0735 -5.2177 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3996 -5.5761 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7206 -6.9590 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8945 -6.6303 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0467 -7.3175 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3972 -6.0350 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4937 -6.8943 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3698 -6.5441 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4386 -7.9058 3.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4149 -8.2541 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5539 -8.7593 2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3534 -6.8406 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7107 -6.2524 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0443 -5.1076 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3097 -4.5681 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6573 -6.8465 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2455 -5.1617 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9197 -6.2987 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1503 -9.4984 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9761 -9.7900 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7651 -10.4780 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2072 -11.7386 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4232 -11.0525 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0380 -12.0259 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1211 -5.1999 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6046 -1.4727 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2485 0.1290 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5789 0.0657 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6623 -3.1987 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2797 -1.5904 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0281 -5.9009 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4205 -6.4610 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5050 -3.8611 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8963 -4.4257 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6905 -4.4018 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0566 -5.0416 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0646 -7.4906 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4307 -8.1303 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2503 -6.5005 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0637 -5.8775 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6952 -8.1595 3.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1083 -8.9240 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6133 -9.8229 3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3141 -4.6429 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5694 -3.6806 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4040 -7.7345 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2345 -4.7363 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6544 -6.7586 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4953 -9.0302 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6786 -10.2544 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6849 -12.5008 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5097 -11.2797 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6038 -13.0124 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3739 -1.9583 2.1620 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 41 43 2 0 0 0 0 - 41 42 1 0 0 0 0 - 43 44 1 0 0 0 0 - 38 40 1 0 0 0 0 - 39 40 2 0 0 0 0 - 42 45 2 0 0 0 0 - 45 46 1 0 0 0 0 - 44 46 2 0 0 0 0 - 37 39 1 0 0 0 0 - 36 37 2 0 0 0 0 - 5 18 1 0 0 0 0 - 2 34 1 0 0 0 0 - 2 4 2 0 0 0 0 - 8 9 2 0 0 0 0 - 1 3 1 0 0 0 0 - 35 38 2 0 0 0 0 - 1 34 2 0 0 0 0 - 35 36 1 0 0 0 0 - 7 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 41 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 28 1 0 0 0 0 - 4 26 1 0 0 0 0 - 6 8 1 0 0 0 0 - 34 35 1 0 0 0 0 - 10 14 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 20 21 2 0 0 0 0 - 14 15 1 0 0 0 0 - 19 21 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 13 1 0 0 0 0 - 18 19 2 0 0 0 0 - 16 17 2 0 0 0 0 - 17 20 1 0 0 0 0 - 16 18 1 0 0 0 0 - 25 27 1 0 0 0 0 - 32 33 1 0 0 0 0 - 20 22 1 0 0 0 0 - 22 25 2 0 0 0 0 - 24 26 1 0 0 0 0 - 22 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 28 30 2 0 0 0 0 - 31 33 2 0 0 0 0 - 26 27 2 0 0 0 0 - 30 31 1 0 0 0 0 - 29 32 2 0 0 0 0 - 28 29 1 0 0 0 0 - 2 47 1 0 0 0 0 - 11 48 1 0 0 0 0 - 12 49 1 0 0 0 0 - 13 50 1 0 0 0 0 - 14 51 1 0 0 0 0 - 15 52 1 0 0 0 0 - 16 53 1 0 0 0 0 - 17 54 1 0 0 0 0 - 19 55 1 0 0 0 0 - 21 56 1 0 0 0 0 - 23 57 1 0 0 0 0 - 24 58 1 0 0 0 0 - 25 59 1 0 0 0 0 - 27 60 1 0 0 0 0 - 29 61 1 0 0 0 0 - 30 62 1 0 0 0 0 - 31 63 1 0 0 0 0 - 32 64 1 0 0 0 0 - 33 65 1 0 0 0 0 - 36 66 1 0 0 0 0 - 37 67 1 0 0 0 0 - 38 68 1 0 0 0 0 - 39 69 1 0 0 0 0 - 40 70 1 0 0 0 0 - 42 71 1 0 0 0 0 - 43 72 1 0 0 0 0 - 44 73 1 0 0 0 0 - 45 74 1 0 0 0 0 - 46 75 1 0 0 0 0 -M CHG 3 2 1 5 1 76 -1 -M END -> -NSC-27621a - -$$$$ -282078 -rtcorina 08209612173D -Corina 1.7 0002 26.07.1996 - 29 31 - 0.0021 -0.0041 0.0020 O 0 0 0 - -0.0144 1.2121 0.0087 C 0 0 0 - 1.0673 2.0448 0.0028 N 0 3 0 - -1.1086 2.0079 0.0175 N 0 0 0 - 0.6679 3.2661 0.0132 N 0 0 0 - 2.3854 1.6381 -0.0115 C 0 0 0 - -0.6179 3.3237 0.0227 N 0 0 0 - 3.4089 2.5835 -0.0163 C 0 0 0 - 2.6982 0.2799 -0.0156 C 0 0 0 - -1.3883 4.4882 0.0315 C 0 0 0 - 4.7260 2.1709 -0.0307 C 0 0 0 - 4.0184 -0.1213 -0.0300 C 0 0 0 - -0.7699 5.7323 0.0358 C 0 0 0 - -2.7757 4.4055 0.0302 C 0 0 0 - 5.0306 0.8218 -0.0404 C 0 0 0 - -1.5351 6.8820 0.0446 C 0 0 0 - -3.5343 5.5590 0.0390 C 0 0 0 - -2.9152 6.7959 0.0495 C 0 0 0 - -2.0374 1.7282 0.0193 H 0 0 0 - 3.1721 3.6372 -0.0090 H 0 0 0 - 1.9089 -0.4571 -0.0071 H 0 0 0 - 5.5201 2.9028 -0.0347 H 0 0 0 - 4.2620 -1.1735 -0.0332 H 0 0 0 - 0.3080 5.8003 0.0327 H 0 0 0 - -3.2598 3.4401 0.0220 H 0 0 0 - 6.0626 0.5034 -0.0517 H 0 0 0 - -1.0551 7.8494 0.0480 H 0 0 0 - -4.6125 5.4955 0.0380 H 0 0 0 - -3.5111 7.6966 0.0567 H 0 0 0 - 1 2 2 0 - 2 3 1 0 - 2 4 1 0 - 3 5 2 0 - 3 6 1 0 - 4 7 1 0 - 4 19 1 0 - 5 7 1 0 - 6 8 2 0 - 6 9 1 0 - 7 10 1 0 - 8 11 1 0 - 8 20 1 0 - 9 12 2 0 - 9 21 1 0 - 10 13 2 0 - 10 14 1 0 - 11 15 2 0 - 11 22 1 0 - 12 15 1 0 - 12 23 1 0 - 13 16 1 0 - 13 24 1 0 - 14 17 2 0 - 14 25 1 0 - 15 26 1 0 - 16 18 2 0 - 16 27 1 0 - 17 18 1 0 - 17 28 1 0 - 18 29 1 0 -> -NSC-282078 - -$$$$ -28393 -ROtclserve11150008492D 0 0.00000 0.00000245238 - - 44 46 0 0 0 0 0 0 0 0 2 V2000 - 3.8656 -2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5565 -1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3656 -1.0666 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.2894 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6721 0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2894 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3656 1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4417 1.1638 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.4540 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7071 2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5981 2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0590 0.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4417 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1746 -1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8656 -2.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2591 -2.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9304 -3.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2465 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9901 -1.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3704 -1.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9041 -0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1640 -0.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1640 0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9041 1.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3704 1.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7430 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9881 2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8752 0.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6145 0.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6098 2.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4800 1.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0448 3.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2253 2.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1970 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8203 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5671 0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5671 -0.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8270 -0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3608 -1.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7410 -1.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4846 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8008 -3.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4720 -2.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 1 16 1 0 0 0 0 - 8 13 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 18 1 0 0 0 0 - 2 19 1 0 0 0 0 - 2 20 1 0 0 0 0 - 4 21 1 0 0 0 0 - 4 22 1 0 0 0 0 - 5 23 1 0 0 0 0 - 5 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 6 26 1 0 0 0 0 - 7 27 1 0 0 0 0 - 7 28 1 0 0 0 0 - 9 29 1 0 0 0 0 - 9 30 1 0 0 0 0 - 10 31 1 0 0 0 0 - 10 32 1 0 0 0 0 - 11 33 1 0 0 0 0 - 11 34 1 0 0 0 0 - 12 35 1 0 0 0 0 - 12 36 1 0 0 0 0 - 13 37 1 0 0 0 0 - 13 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 14 40 1 0 0 0 0 - 15 41 1 0 0 0 0 - 15 42 1 0 0 0 0 - 16 43 1 0 0 0 0 - 16 44 1 0 0 0 0 -M CHG 2 3 1 8 1 -M END -> -NSC-28393 - -$$$$ - - -ISIS- 09100316352D - - 16 18 0 0 0 0 0 0 0 0999 V2000 - 6.0198 -8.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7107 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5198 -7.1333 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 7.4436 -6.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8263 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4436 -4.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5198 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5959 -4.9029 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 4.6082 -5.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1542 -4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8613 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7523 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2132 -5.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5959 -6.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3288 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0198 -8.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 1 16 1 0 0 0 0 - 8 13 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 3 14 1 0 0 0 0 - 3 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 -M CHG 2 3 1 8 1 -M END -> -NSC-28393a - -$$$$ -#163408/289181 -rtcorina 08209612193D -Corina 1.7 0002 26.07.1996 -147157 - -0.0164 1.3593 0.0095 Cl 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.2628 1.8313 -0.0002 O 0 0 0 - -0.6759 1.8110 -1.0952 O 0 0 0 - -0.7747 1.8818 1.3424 O 0 0 0 - -0.2774 1.5411 2.0985 H 0 0 0 - 14.8060 15.3450 16.6057 P 0 0 0 - 14.9281 15.6028 15.1535 O 0 3 0 - 15.5724 16.7061 17.5280 C 0 0 0 - 13.0522 15.2237 17.0529 C 0 0 0 - 15.6437 13.7893 17.0163 C 0 0 0 - 14.1070 14.5932 14.0288 Co 0 6 0 - 16.8293 17.1591 17.1742 C 0 0 0 - 14.8968 17.2941 18.5813 C 0 0 0 - 12.3294 14.0949 16.7154 C 0 0 0 - 12.4399 16.2579 17.7363 C 0 0 0 - 15.1079 12.5851 16.6001 C 0 0 0 - 16.8212 13.8084 17.7406 C 0 0 0 - 14.6295 12.9669 14.2303 O 0 3 0 - 12.4118 14.6890 14.3037 O 0 3 0 - 14.4586 15.1141 12.4277 O 0 3 0 - 17.4135 18.1965 17.8771 C 0 0 0 - 15.4808 18.3312 19.2839 C 0 0 0 - 10.9927 14.0025 17.0562 C 0 0 0 - 11.1036 16.1654 18.0770 C 0 0 0 - 15.7464 11.3994 16.9131 C 0 0 0 - 17.4595 12.6231 18.0535 C 0 0 0 - 13.9622 11.8773 13.4834 P 0 0 0 - 11.6013 15.6969 13.5843 P 0 0 0 - 15.7674 15.7336 12.1217 P 0 0 0 - 16.7403 18.7808 18.9334 C 0 0 0 - 10.3793 15.0386 17.7348 C 0 0 0 - 16.9207 11.4183 17.6417 C 0 0 0 - 14.3131 12.0551 11.7125 C 0 0 0 - 14.5847 10.2759 14.0653 C 0 0 0 - 12.1711 11.9654 13.7568 C 0 0 0 - 12.2875 17.3494 13.8825 C 0 0 0 - 11.6331 15.3410 11.8058 C 0 0 0 - 9.8900 15.6357 14.1827 C 0 0 0 - 16.1775 16.9465 13.4067 C 0 0 0 - 17.0474 14.4492 12.0718 C 0 0 0 - 15.6814 16.5644 10.5114 C 0 0 0 - 15.4051 11.4157 11.1568 C 0 0 0 - 13.4848 12.8257 10.9177 C 0 0 0 - 14.3057 9.8518 15.3508 C 0 0 0 - 15.3334 9.4771 13.2210 C 0 0 0 - 11.6606 11.8466 15.0357 C 0 0 0 - 11.3171 12.1571 12.6866 C 0 0 0 - 12.3884 17.8331 15.1733 C 0 0 0 - 12.7147 18.1229 12.8191 C 0 0 0 - 10.6722 14.5186 11.2483 C 0 0 0 - 12.6151 15.8969 11.0070 C 0 0 0 - 9.1952 14.4410 14.1685 C 0 0 0 - 9.2825 16.7831 14.6582 C 0 0 0 - 15.3467 18.0291 13.6255 C 0 0 0 - 17.3182 16.7848 14.1710 C 0 0 0 - 16.7450 13.1906 11.5873 C 0 0 0 - 18.3270 14.7309 12.5133 C 0 0 0 - 15.2914 15.8580 9.3893 C 0 0 0 - 16.0005 17.9056 10.4076 C 0 0 0 - 15.6725 11.5512 9.8071 C 0 0 0 - 13.7521 12.9612 9.5685 C 0 0 0 - 14.7801 8.6312 15.7943 C 0 0 0 - 15.8077 8.2569 13.6644 C 0 0 0 - 10.2955 11.9137 15.2441 C 0 0 0 - 9.9524 12.2242 12.8949 C 0 0 0 - 12.9114 19.0926 15.4007 C 0 0 0 - 13.2375 19.3819 13.0464 C 0 0 0 - 10.6965 14.2473 9.8929 C 0 0 0 - 12.6393 15.6257 9.6520 C 0 0 0 - 7.8909 14.3944 14.6246 C 0 0 0 - 7.9786 16.7365 15.1141 C 0 0 0 - 15.6594 18.9536 14.6049 C 0 0 0 - 17.6307 17.7089 15.1501 C 0 0 0 - 17.7206 12.2117 11.5493 C 0 0 0 - 19.3022 13.7523 12.4753 C 0 0 0 - 15.2259 16.4912 8.1620 C 0 0 0 - 15.9350 18.5386 9.1807 C 0 0 0 - 14.8475 12.3258 9.0135 C 0 0 0 - 15.5330 7.8350 14.9521 C 0 0 0 - 9.4413 12.1001 14.1736 C 0 0 0 - 13.3336 19.8679 14.3372 C 0 0 0 - 11.6813 14.7988 9.0952 C 0 0 0 - 7.2818 15.5424 15.0951 C 0 0 0 - 16.8025 18.7948 15.3655 C 0 0 0 - 18.9984 12.4918 11.9955 C 0 0 0 - 15.5500 17.8307 8.0573 C 0 0 0 - 17.3553 16.7025 16.3488 H 0 0 0 - 13.9127 16.9433 18.8547 H 0 0 0 - 12.8088 13.2853 16.1852 H 0 0 0 - 13.0058 17.1378 18.0042 H 0 0 0 - 14.1903 12.5704 16.0308 H 0 0 0 - 17.2424 14.7496 18.0618 H 0 0 0 - 18.3959 18.5500 17.6011 H 0 0 0 - 14.9529 18.7908 20.1065 H 0 0 0 - 10.4278 13.1208 16.7919 H 0 0 0 - 10.6254 16.9731 18.6112 H 0 0 0 - 15.3273 10.4584 16.5885 H 0 0 0 - 18.3795 12.6381 18.6190 H 0 0 0 - 17.1968 19.5910 19.4827 H 0 0 0 - 9.3350 14.9665 18.0007 H 0 0 0 - 17.4193 10.4920 17.8864 H 0 0 0 - 16.0497 10.8104 11.7769 H 0 0 0 - 12.6288 13.3215 11.3511 H 0 0 0 - 13.7174 10.4739 16.0090 H 0 0 0 - 15.5474 9.8064 12.2149 H 0 0 0 - 12.3281 11.7009 15.8722 H 0 0 0 - 11.7163 12.2547 11.6879 H 0 0 0 - 12.0585 17.2273 16.0044 H 0 0 0 - 12.6402 17.7430 11.8109 H 0 0 0 - 9.9027 14.0877 11.8716 H 0 0 0 - 13.3631 16.5433 11.4418 H 0 0 0 - 9.6711 13.5439 13.8009 H 0 0 0 - 9.8269 17.7157 14.6737 H 0 0 0 - 14.4535 18.1532 13.0313 H 0 0 0 - 17.9649 15.9362 14.0033 H 0 0 0 - 15.7465 12.9717 11.2386 H 0 0 0 - 18.5645 15.7158 12.8875 H 0 0 0 - 15.0381 14.8113 9.4711 H 0 0 0 - 16.3007 18.4588 11.2853 H 0 0 0 - 16.5262 11.0522 9.3729 H 0 0 0 - 13.1049 13.5629 8.9475 H 0 0 0 - 14.5627 8.3002 16.7991 H 0 0 0 - 16.3922 7.6328 13.0047 H 0 0 0 - 9.8965 11.8201 16.2433 H 0 0 0 - 9.2853 12.3743 12.0590 H 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0 0 0 0 - 12.3583 -0.9787 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 13.3434 -2.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3434 -0.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3434 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0147 -0.0397 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 - 12.4774 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2095 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4774 0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2095 0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8434 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8434 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8593 -1.1943 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9245 1.6403 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 11.2655 2.0075 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.4774 -3.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2095 -3.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4774 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2095 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8434 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8434 -0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6874 -2.1794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4200 2.5089 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2804 2.1795 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3434 -4.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3435 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3434 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5154 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6725 -2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7023 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9154 3.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5514 3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2886 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2953 2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1085 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4523 3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2826 -3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5763 -3.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3139 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0161 -3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0608 -2.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3586 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4109 4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9154 3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5461 4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6880 2.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2939 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1520 2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6538 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9516 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1694 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8756 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6852 3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3914 3.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1107 -4.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4044 -4.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2990 -1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0013 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0757 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3735 -0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9064 5.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4109 4.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6775 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8194 2.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1625 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0206 2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6687 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9665 3.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9974 -0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7037 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8571 4.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5634 4.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1716 -5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6427 -2.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7321 -1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9064 5.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8141 3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0259 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3251 2.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7646 -0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7962 5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 2 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 2 0 0 0 0 - 9 15 1 0 0 0 0 - 10 16 2 0 0 0 0 - 10 17 1 0 0 0 0 - 11 18 1 0 0 0 0 - 11 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 13 22 2 0 0 0 0 - 14 23 1 0 0 0 0 - 15 24 2 0 0 0 0 - 16 25 1 0 0 0 0 - 17 26 2 0 0 0 0 - 18 27 2 0 0 0 0 - 19 28 2 0 0 0 0 - 20 29 2 0 0 0 0 - 21 30 2 0 0 0 0 - 23 31 2 0 0 0 0 - 25 32 2 0 0 0 0 - 27 33 1 0 0 0 0 - 27 34 1 0 0 0 0 - 27 35 1 0 0 0 0 - 28 36 1 0 0 0 0 - 28 37 1 0 0 0 0 - 28 38 1 0 0 0 0 - 29 39 1 0 0 0 0 - 29 40 1 0 0 0 0 - 29 41 1 0 0 0 0 - 33 42 2 0 0 0 0 - 33 43 1 0 0 0 0 - 34 44 2 0 0 0 0 - 34 45 1 0 0 0 0 - 35 46 2 0 0 0 0 - 35 47 1 0 0 0 0 - 36 48 2 0 0 0 0 - 36 49 1 0 0 0 0 - 37 50 2 0 0 0 0 - 37 51 1 0 0 0 0 - 38 52 2 0 0 0 0 - 38 53 1 0 0 0 0 - 39 54 2 0 0 0 0 - 39 55 1 0 0 0 0 - 40 56 2 0 0 0 0 - 40 57 1 0 0 0 0 - 41 58 2 0 0 0 0 - 41 59 1 0 0 0 0 - 42 60 1 0 0 0 0 - 43 61 2 0 0 0 0 - 44 62 1 0 0 0 0 - 45 63 2 0 0 0 0 - 46 64 1 0 0 0 0 - 47 65 2 0 0 0 0 - 48 66 1 0 0 0 0 - 49 67 2 0 0 0 0 - 50 68 1 0 0 0 0 - 51 69 2 0 0 0 0 - 52 70 1 0 0 0 0 - 53 71 2 0 0 0 0 - 54 72 1 0 0 0 0 - 55 73 2 0 0 0 0 - 56 74 1 0 0 0 0 - 57 75 2 0 0 0 0 - 58 76 1 0 0 0 0 - 59 77 2 0 0 0 0 - 60 78 2 0 0 0 0 - 62 79 2 0 0 0 0 - 64 80 2 0 0 0 0 - 66 81 2 0 0 0 0 - 68 82 2 0 0 0 0 - 70 83 2 0 0 0 0 - 72 84 2 0 0 0 0 - 74 85 2 0 0 0 0 - 76 86 2 0 0 0 0 - 22 30 1 0 0 0 0 - 24 31 1 0 0 0 0 - 26 32 1 0 0 0 0 - 61 78 1 0 0 0 0 - 63 79 1 0 0 0 0 - 65 80 1 0 0 0 0 - 67 81 1 0 0 0 0 - 69 82 1 0 0 0 0 - 71 83 1 0 0 0 0 - 73 84 1 0 0 0 0 - 75 85 1 0 0 0 0 - 77 86 1 0 0 0 0 -M CHG 5 7 1 11 2 18 1 19 1 20 1 -M END -> -nsc-289181 - -$$$$ -NSC 2912 -ROtclserve09080315263D 0 0.00000 0.0000000 28 -13600-89-0 - 19 18 0 0 0 0 0 0 0 0999 V2000 - 0.0000 0.0076 -0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 1.8176 -0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.0000 -1.8024 -0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.8100 0.0076 -0.0051 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.8100 0.0076 0.0051 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.0051 0.0076 1.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0051 0.0076 -1.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7480 2.4266 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7480 2.4266 0.7437 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.7437 -2.4114 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7437 -2.4114 -0.7480 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.4211 -0.7383 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4169 0.7534 -0.7527 O 0 5 0 0 0 0 0 0 0 0 0 0 - -2.4211 -0.7383 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4169 0.7534 0.7527 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.6774 -0.6758 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9069 -0.3422 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6774 -0.6758 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9069 -0.3422 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 8 2 0 0 0 0 - 2 9 1 0 0 0 0 - 3 10 2 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 2 0 0 0 0 - 4 13 1 0 0 0 0 - 5 14 2 0 0 0 0 - 5 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 6 17 1 0 0 0 0 - 7 18 1 0 0 0 0 - 7 19 1 0 0 0 0 -M CHG 8 2 1 3 1 4 1 5 1 9 -1 11 -1 13 -1 15 -1 -M END -> -NSC-2912 - -$$$$ - - -ISIS- 08200214203D - - 8 12 0 0 0 0 0 0 0 0999 V2000 - -4.8101 -7.9679 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2088 -5.8448 0.0772 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5314 -6.3114 0.7122 N 0 3 1 0 0 0 0 0 0 0 0 0 - -1.7244 -2.6901 -0.0228 N 0 3 1 0 0 0 0 0 0 0 0 0 - -3.0312 -4.8146 2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1211 -3.7181 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9053 -2.4080 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3476 -0.5957 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 1 1 1 0 0 0 - 2 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 6 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 1 0 0 0 - 4 8 1 6 0 0 0 - 4 6 1 0 0 0 0 - 8 2 1 0 0 0 0 - 7 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 1 2 1 0 0 0 0 -M CHG 3 2 -4 3 1 4 1 -M END -> -NSC-2918 - -$$$$ -299 -rtcorina 08199617233D -Corina 1.7 0002 26.07.1996 - 22 22 - 0.0135 1.3375 0.4567 N 0 0 0 - -0.0815 0.1355 -0.1453 C 0 0 0 - 1.1436 2.1274 0.2601 C 0 0 0 - -1.2545 -0.7638 0.1485 C 0 0 0 - 0.7770 -0.2225 -0.9235 O 0 0 0 - 1.0223 3.5227 0.1741 C 0 0 0 - 2.3965 1.5385 0.1540 C 0 0 0 - -0.3012 4.1605 0.2918 C 0 0 0 - 2.1640 4.3039 -0.0233 C 0 0 0 - 3.5153 2.3229 -0.0408 C 0 0 0 - -1.3020 3.4749 0.3613 O 0 0 0 - -0.4014 5.5040 0.3222 O 0 0 0 - 3.3988 3.7012 -0.1321 C 0 0 0 - 5.1089 4.8745 -0.4287 I 0 0 0 - -0.7069 1.6543 1.0237 H 0 0 0 - -2.1791 -0.2570 -0.1280 H 0 0 0 - -1.1591 -1.6850 -0.4264 H 0 0 0 - -1.2738 -0.9999 1.2125 H 0 0 0 - 2.4958 0.4654 0.2244 H 0 0 0 - 2.0789 5.3785 -0.0910 H 0 0 0 - 4.4876 1.8599 -0.1227 H 0 0 0 - -1.2698 5.9224 0.3994 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 15 1 0 - 2 4 1 0 - 2 5 2 0 - 3 6 2 0 - 3 7 1 0 - 4 16 1 0 - 4 17 1 0 - 4 18 1 0 - 6 8 1 0 - 6 9 1 0 - 7 10 2 0 - 7 19 1 0 - 8 11 2 0 - 8 12 1 0 - 9 13 2 0 - 9 20 1 0 - 10 13 1 0 - 10 21 1 0 - 12 22 1 0 - 13 14 1 0 -> -NSC-299 - -$$$$ - - -ISIS- 03070316103D - - 14 14 0 0 0 0 0 0 0 0999 V2000 - 0.0135 1.3375 0.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0815 0.1355 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1436 2.1274 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2545 -0.7638 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7770 -0.2225 -0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0223 3.5227 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3965 1.5385 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3012 4.1605 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1640 4.3039 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5153 2.3229 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3020 3.4749 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4014 5.5040 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3988 3.7012 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1089 4.8745 -0.4287 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 2 0 0 0 0 - 8 11 2 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 10 13 1 0 0 0 0 - 13 14 1 0 0 0 0 -M END -> -NSC-299a - -$$$$ - - -ISIS- 04090310533D - - 14 14 0 0 0 0 0 0 0 0999 V2000 - -3.8157 -17.3958 0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8815 -18.2603 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9981 -16.8268 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7295 -18.9096 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2647 -18.5183 -0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0860 -15.8190 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0952 -17.2490 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0429 -15.3647 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2652 -15.2622 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2889 -16.6854 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7645 -15.8543 0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1139 -14.3998 0.2708 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.3720 -15.6905 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6286 -15.1578 -0.2667 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 2 0 0 0 0 - 8 11 2 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 10 13 1 0 0 0 0 - 13 14 1 0 0 0 0 -M CHG 1 12 -1 -M END -> -NSC-299b - -$$$$ - - -ISIS- 09040210303D - - 28 31 0 0 0 0 0 0 0 0999 V2000 - 2.8658 -4.7526 0.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7138 -5.2544 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0642 -3.8089 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1220 -6.9346 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1007 -2.4977 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7992 -4.2377 -0.0077 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3544 -7.9107 1.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3327 -7.5013 3.1931 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2600 -1.8021 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4393 -2.5804 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4912 -9.8411 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0684 -9.0464 4.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4390 -0.4045 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6940 -2.0300 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2611 -11.1923 3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0944 -9.6099 5.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6968 0.1409 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8315 -0.6499 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6157 -11.6849 4.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8623 -10.9400 5.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5753 0.2434 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5681 -2.6588 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5790 -11.3005 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4239 -8.9322 6.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8049 1.2214 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8138 -0.2052 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4381 -12.7232 4.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8473 -11.4275 6.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 14 2 0 0 0 0 - 11 15 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 16 2 0 0 0 0 - 13 17 1 0 0 0 0 - 13 21 1 0 0 0 0 - 14 18 1 0 0 0 0 - 14 22 1 0 0 0 0 - 15 19 1 0 0 0 0 - 15 23 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 24 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 25 1 0 0 0 0 - 18 26 1 0 0 0 0 - 19 20 2 0 0 0 0 - 19 27 1 0 0 0 0 - 20 28 1 0 0 0 0 -M END -> -NSC-2a - -$$$$ -#137372/203372 -BBtclserve11129918172D 0 0.00000 0.00000137372 -24261-38-9 - 44 48 0 0 0 0 0 0 0 0 2 V2000 - 2.8660 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4261 -0.4558 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4261 -0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4261 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4261 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4261 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5439 0.6440 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5601 -1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2921 -1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5601 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2921 1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9261 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 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3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1541 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7741 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4142 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1742 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3503 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1972 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9703 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 0.9400 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0 0 - 7 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 13 16 1 0 0 0 0 - 7 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 17 25 1 0 0 0 0 - 6 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 3 27 1 0 0 0 0 - 2 28 1 0 0 0 0 - 1 29 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 4 32 1 0 0 0 0 - 5 33 1 0 0 0 0 - 8 34 1 0 0 0 0 - 8 35 1 0 0 0 0 - 8 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 12 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 14 40 1 0 0 0 0 - 14 41 1 0 0 0 0 - 15 42 1 0 0 0 0 - 16 43 1 0 0 0 0 - 18 44 1 0 0 0 0 - 19 45 1 0 0 0 0 - 22 46 1 0 0 0 0 - 22 47 1 0 0 0 0 - 22 48 1 0 0 0 0 - 23 49 1 0 0 0 0 - 23 50 1 0 0 0 0 - 23 51 1 0 0 0 0 - 24 52 1 0 0 0 0 - 25 53 1 0 0 0 0 - 26 54 1 0 0 0 0 - 27 55 1 0 0 0 0 - 28 56 1 0 0 0 0 - 28 57 1 0 0 0 0 - 28 58 1 0 0 0 0 -M CHG 1 21 1 -M END -> -NSC-3090 - -$$$$ -NSC 31762 -ROtclserve09080321093D 0 0.00000 0.00000 27971 - - 40 42 0 0 0 0 0 0 0 0999 V2000 - -3.9623 -1.1620 1.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9506 -1.8448 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6770 -1.5066 0.0317 I 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6690 3.0041 -0.0169 I 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6842 -0.8602 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6733 -1.7754 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3971 0.5036 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0766 0.9492 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3276 -1.3350 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0486 0.0531 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3201 -0.3595 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5042 0.0317 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2349 -0.7374 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3740 -0.7112 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6299 0.0508 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0533 -1.1659 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1909 -1.4327 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5603 -0.3236 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4969 -1.2985 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2398 -2.4410 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7102 -2.2570 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4346 -0.0603 -2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4123 1.4054 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8982 -2.8317 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9739 0.4008 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2305 -0.3736 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.3396 0.3232 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5604 0.3580 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.6567 -0.3112 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0574 -0.3572 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3393 -1.5516 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7476 -2.0882 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2735 -2.7722 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6694 -3.2208 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9093 -2.2383 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4927 -3.3148 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0966 0.1643 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2974 0.8356 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4688 -0.3930 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6178 1.5806 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 2 0 0 0 0 - 5 7 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 21 2 0 0 0 0 - 2 17 2 0 0 0 0 - 1 19 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 13 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 23 1 0 0 0 0 - 9 10 1 0 0 0 0 - 16 22 1 0 0 0 0 - 8 10 2 0 0 0 0 - 16 20 1 0 0 0 0 - 14 16 1 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 11 12 2 0 0 0 0 - 9 21 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 18 2 0 0 0 0 - 14 18 1 0 0 0 0 - 6 24 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 15 28 1 0 0 0 0 - 18 29 1 0 0 0 0 - 19 30 1 0 0 0 0 - 19 31 1 0 0 0 0 - 19 32 1 0 0 0 0 - 20 33 1 0 0 0 0 - 20 34 1 0 0 0 0 - 20 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 22 39 1 0 0 0 0 - 23 40 1 0 0 0 0 -M END -> -NSC-31762 - -$$$$ - - ACD/Labs0817041055 - - 40 42 0 0 0 0 0 0 0 0 1 V2000 - 9.0919 -9.4248 -0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3763 -9.3525 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5917 -11.3107 -1.9766 I 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2992 -7.7569 2.7972 I 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5937 -10.3397 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2968 -10.4756 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5937 -9.5642 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2721 -8.9180 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9468 -9.8246 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9611 -9.0391 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6312 -8.6978 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5817 -7.5571 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9041 -8.4664 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1024 -7.0767 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7928 -6.1817 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5652 -7.1706 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1334 -8.7493 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0598 -5.9462 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2206 -10.9719 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2826 -6.9424 -3.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6193 -9.9558 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6910 -6.0030 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8922 -9.4363 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2995 -11.0771 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9383 -8.5381 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4539 -9.7677 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5989 -7.7415 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9750 -5.2945 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2259 -4.8746 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8231 -10.9697 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0979 -11.4433 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8369 -11.6540 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3428 -7.0510 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4900 -7.7911 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8139 -5.8226 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6135 -10.5563 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2354 -4.8745 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8898 -6.1904 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7503 -6.1122 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3822 -8.5235 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 2 0 0 0 0 - 5 7 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 21 2 0 0 0 0 - 2 17 2 0 0 0 0 - 1 19 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 13 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 23 1 0 0 0 0 - 9 10 1 0 0 0 0 - 16 22 1 0 0 0 0 - 8 10 2 0 0 0 0 - 16 20 1 0 0 0 0 - 14 16 1 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 11 12 2 0 0 0 0 - 9 21 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 18 2 0 0 0 0 - 14 18 1 0 0 0 0 - 6 24 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 15 28 1 0 0 0 0 - 18 29 1 0 0 0 0 - 19 30 1 0 0 0 0 - 19 31 1 0 0 0 0 - 19 32 1 0 0 0 0 - 20 33 1 0 0 0 0 - 20 34 1 0 0 0 0 - 20 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 22 39 1 0 0 0 0 - 23 40 1 0 0 0 0 -M END -> -NSC-31762a - -$$$$ - - ACD/Labs0817041100 - - 23 25 0 0 0 0 0 0 0 0 1 V2000 - 9.1124 -9.3796 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0253 -9.0838 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9206 -11.0184 -3.8036 I 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9207 -8.2895 2.0966 I 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1926 -10.1826 -2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7434 -10.1737 -2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5280 -9.6453 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3899 -9.0922 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5772 -9.6152 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9320 -9.0718 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0173 -8.8527 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0823 -7.7508 2.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0712 -8.4841 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1695 -6.9984 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1915 -6.2785 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3989 -6.9551 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9534 -8.5669 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2407 -5.9065 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2955 -10.9995 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7608 -6.4478 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0974 -9.6007 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6754 -5.9077 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9755 -9.6599 -0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 2 0 0 0 0 - 5 7 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 8 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 21 2 0 0 0 0 - 2 17 2 0 0 0 0 - 1 19 1 0 0 0 0 - 1 17 1 0 0 0 0 - 1 13 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 23 1 0 0 0 0 - 9 10 1 0 0 0 0 - 16 22 1 0 0 0 0 - 8 10 2 0 0 0 0 - 16 20 1 0 0 0 0 - 14 16 1 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 11 12 2 0 0 0 0 - 9 21 1 0 0 0 0 - 12 15 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 18 2 0 0 0 0 - 14 18 1 0 0 0 0 -M END -> -NSC-31762b - -$$$$ -NSC 320860 -ROtclserve09110307453D 0 0.00000 0.00000174607 - - 22 23 0 0 0 0 0 0 0 0999 V2000 - 3.0286 0.3524 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0286 -0.3524 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7883 -0.9067 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7883 0.9068 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4799 0.9057 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2094 -0.3696 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1292 -0.6775 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0552 -1.1696 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7178 0.2041 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0141 1.3812 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0141 -1.3812 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7178 -0.2041 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0552 1.1696 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1292 0.6775 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2094 0.3696 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4799 -0.9057 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6852 -0.7343 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6852 0.7343 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4208 -1.7822 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4208 1.7822 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4484 -1.6750 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4484 1.6750 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 16 2 0 0 0 0 - 3 15 1 0 0 0 0 - 9 17 1 0 0 0 0 - 2 17 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 12 1 0 0 0 0 - 2 8 2 0 0 0 0 - 2 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 1 18 1 0 0 0 0 - 1 13 2 0 0 0 0 - 1 16 1 0 0 0 0 - 6 8 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 11 12 2 0 0 0 0 - 14 15 1 0 0 0 0 - 12 18 1 0 0 0 0 - 13 15 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 18 22 1 0 0 0 0 -M END -> -NSC-320860 - -$$$$ - - -ISIS- 11260309513D - - 16 17 0 0 0 0 0 0 0 0999 V2000 - 9.0011 -5.4693 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9439 -6.1741 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7608 -6.7284 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1842 -4.9149 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4926 -4.9160 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7702 -6.1913 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9173 -6.9913 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2547 -5.6176 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9584 -4.4429 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9866 -7.2029 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6903 -6.0258 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0277 -4.6563 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1819 -5.4521 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4524 -6.7274 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2873 -6.5560 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6577 -5.0874 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 14 2 0 0 0 0 - 3 13 1 0 0 0 0 - 8 15 1 0 0 0 0 - 2 15 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 11 1 0 0 0 0 - 2 7 2 0 0 0 0 - 2 5 1 0 0 0 0 - 1 16 1 0 0 0 0 - 1 12 2 0 0 0 0 - 1 14 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 10 11 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 1 0 0 0 0 -M END -> -NSC-320860a - -$$$$ -331916 -rtcorina 08209612353D -Corina 1.7 0002 26.07.1996 - 45 47 - -0.1511 1.4190 0.4314 N 0 0 0 - -0.1911 0.1165 0.4882 C 0 0 0 - 1.0388 2.0574 0.2224 C 0 0 0 - -1.4713 -0.5704 0.7131 C 0 0 0 - 1.2467 3.5065 0.1339 C 0 0 0 - 2.2145 1.4886 0.0684 N 0 0 0 - -2.6523 0.1709 0.8670 C 0 0 0 - -1.5199 -1.9675 0.7691 C 0 0 0 - 2.6106 3.6994 -0.0838 C 0 0 0 - 0.3869 4.6242 0.2222 C 0 0 0 - 3.1888 2.4732 -0.1220 N 0 0 0 - -2.6187 1.5268 0.8086 O 0 0 0 - -3.8544 -0.4876 1.0787 C 0 0 0 - -2.7239 -2.6053 0.9803 C 0 0 0 - 3.1057 4.9686 -0.2103 N 0 3 0 - -0.9632 4.4551 0.4373 N 0 0 0 - 0.9288 5.8993 0.0883 C 0 0 0 - -5.3197 0.4235 1.2701 Cl 0 0 0 - -3.8877 -1.8682 1.1371 C 0 0 0 - -2.7831 -4.3389 1.0490 Cl 0 0 0 - 4.5392 5.1654 -0.4394 C 0 0 0 - 2.2861 6.0486 -0.1268 C 0 0 0 - -1.5561 5.7986 0.4753 C 0 0 0 - 4.8133 5.2141 -1.9439 C 0 0 0 - 2.8144 7.3087 -0.2576 N 0 0 0 - -3.0632 5.6844 0.7125 C 0 0 0 - 0.7161 -0.4573 0.3701 H 0 0 0 - -0.6158 -2.5455 0.6467 H 0 0 0 - 4.1344 2.3050 -0.2579 H 0 0 0 - -3.4341 2.0357 0.9150 H 0 0 0 - -1.3325 3.9984 -0.3831 H 0 0 0 - 0.2912 6.7686 0.1518 H 0 0 0 - -4.8264 -2.3760 1.3022 H 0 0 0 - 4.8549 6.1031 0.0180 H 0 0 0 - 5.0949 4.3394 0.0046 H 0 0 0 - -1.1035 6.3727 1.2839 H 0 0 0 - -1.3748 6.3028 -0.4739 H 0 0 0 - 4.4250 4.3103 -2.4134 H 0 0 0 - 4.3224 6.0868 -2.3745 H 0 0 0 - 5.8877 5.2799 -2.1155 H 0 0 0 - 2.0365 7.9513 -0.2509 H 0 0 0 - 3.3463 7.4886 0.5807 H 0 0 0 - -3.2445 5.1802 1.6618 H 0 0 0 - -3.5032 6.6813 0.7408 H 0 0 0 - -3.5158 5.1103 -0.0960 H 0 0 0 - 1 2 2 0 - 1 3 1 0 - 2 4 1 0 - 2 27 1 0 - 3 5 1 0 - 3 6 2 0 - 4 7 2 0 - 4 8 1 0 - 5 9 2 0 - 5 10 1 0 - 6 11 1 0 - 7 12 1 0 - 7 13 1 0 - 8 14 2 0 - 8 28 1 0 - 9 15 1 0 - 9 11 1 0 - 10 16 1 0 - 10 17 2 0 - 11 29 1 0 - 12 30 1 0 - 13 18 1 0 - 13 19 2 0 - 14 20 1 0 - 14 19 1 0 - 15 21 1 0 - 15 22 2 0 - 16 23 1 0 - 16 31 1 0 - 17 22 1 0 - 17 32 1 0 - 19 33 1 0 - 21 24 1 0 - 21 34 1 0 - 21 35 1 0 - 22 25 1 0 - 23 26 1 0 - 23 36 1 0 - 23 37 1 0 - 24 38 1 0 - 24 39 1 0 - 24 40 1 0 - 25 41 1 0 - 25 42 1 0 - 26 43 1 0 - 26 44 1 0 - 26 45 1 0 -> -NSC-331916 - -$$$$ - - ACD/Labs0320040845 - - 38 38 0 0 0 0 0 0 0 0 2 V2000 - 14.0280 -27.0191 -0.6605 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 17.2666 -24.4694 1.1594 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.4464 -26.9803 0.8106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8930 -26.9226 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0542 -25.7316 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6331 -25.6836 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3550 -24.2770 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4833 -22.9942 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9244 -23.1287 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2773 -28.1672 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0941 -29.4858 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7101 -28.2255 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3652 -30.8642 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9819 -29.6213 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8134 -30.9307 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7970 -22.9516 -1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4558 -24.0264 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8077 -23.7601 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4393 -22.5660 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5343 -24.9458 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0478 -21.8395 1.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3210 -27.1081 1.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5651 -24.2007 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0039 -21.8943 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8480 -27.0923 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3054 -29.4426 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0104 -31.8932 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7709 -29.6748 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2521 -32.0104 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8070 -23.3831 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5459 -22.0767 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9505 -24.9814 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7145 -25.9657 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8003 -25.1992 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9626 -21.9248 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5212 -20.8605 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2330 -27.1452 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8951 -28.0356 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 2 0 0 0 0 - 2 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 5 2 0 0 0 0 - 4 12 1 0 0 0 0 - 8 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 5 22 1 0 0 0 0 - 10 12 1 0 0 0 0 - 16 17 1 0 0 0 0 - 11 13 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 14 2 0 0 0 0 - 18 20 1 0 0 0 0 - 18 19 2 0 0 0 0 - 17 18 1 0 0 0 0 - 7 23 1 0 0 0 0 - 8 24 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 13 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 15 29 1 0 0 0 0 - 16 30 1 0 0 0 0 - 16 31 1 0 0 0 0 - 17 32 1 0 0 0 0 - 20 33 1 0 0 0 0 - 20 34 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 -M CHG 2 1 -1 2 1 -M END -> -NSC-3337a - -$$$$ - - ACD/Labs0320040917 - - 38 38 0 0 0 0 0 0 0 0 2 V2000 - 14.0280 -27.0191 -0.6605 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 17.2666 -24.4694 1.1594 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.4464 -26.9803 0.8106 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8930 -26.9226 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0542 -25.7316 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6331 -25.6836 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3550 -24.2770 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4833 -22.9942 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9244 -23.1287 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2773 -28.1672 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0941 -29.4858 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7101 -28.2255 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3652 -30.8642 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9819 -29.6213 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8134 -30.9307 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5265 -23.2222 -1.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1853 -24.2970 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5372 -24.0306 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1688 -22.8366 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2638 -25.2163 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0478 -21.8395 1.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3210 -27.1081 1.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5651 -24.2007 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0039 -21.8943 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.8480 -27.0923 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3054 -29.4426 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0104 -31.8932 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7709 -29.6748 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2521 -32.0104 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5365 -23.6536 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2754 -22.0767 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6800 -25.2520 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4440 -26.2362 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7295 -25.9994 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4329 -20.8653 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5212 -20.8605 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2330 -27.1452 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8951 -28.0356 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10 11 2 0 0 0 0 - 2 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 5 2 0 0 0 0 - 4 12 1 0 0 0 0 - 8 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 5 22 1 0 0 0 0 - 10 12 1 0 0 0 0 - 16 17 1 0 0 0 0 - 11 13 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 14 2 0 0 0 0 - 18 20 1 0 0 0 0 - 18 19 2 0 0 0 0 - 17 18 1 0 0 0 0 - 7 23 1 0 0 0 0 - 8 24 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 13 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 15 29 1 0 0 0 0 - 16 30 1 0 0 0 0 - 16 31 1 0 0 0 0 - 17 32 1 0 0 0 0 - 20 33 1 0 0 0 0 - 20 34 1 0 0 0 0 - 21 35 1 0 0 0 0 - 21 36 1 0 0 0 0 - 22 37 1 0 0 0 0 - 22 38 1 0 0 0 0 -M CHG 2 1 -1 2 1 -M END -M END -> -NSC-3337b - -$$$$ -#29512/NSC 33617 -ROtclserve09080321282D 0 0.00000 0.00000 29512 - - 54 53 0 0 0 0 0 0 0 0999 V2000 - 5.0942 0.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4572 2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5942 2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0375 3.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7397 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6026 1.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8852 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3048 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4419 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7481 0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0307 -0.0286 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4503 -1.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5874 -1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0070 -2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1441 -2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1677 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9958 -1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0748 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9736 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2467 -2.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9841 2.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7205 2.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.4293 2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4679 1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2512 3.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7293 4.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8238 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4813 1.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4703 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8610 2.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8720 2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5770 1.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3254 -1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4769 -0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5682 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2770 -0.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3156 -1.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0605 -1.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0277 -3.1863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1791 -2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2703 -1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9792 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0179 -3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4261 0.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8012 0.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8401 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1628 -2.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8612 -2.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5005 -1.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6337 -0.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4467 -0.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5884 -3.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3729 -3.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0818 -2.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 10 11 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 2 5 1 0 0 0 0 - 8 9 1 0 0 0 0 - 18 20 1 0 0 0 0 - 2 4 1 0 0 0 0 - 7 8 1 0 0 0 0 - 18 19 1 0 0 0 0 - 7 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 17 18 1 0 0 0 0 - 16 17 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 22 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 24 1 0 0 0 0 - 4 25 1 0 0 0 0 - 4 26 1 0 0 0 0 - 4 27 1 0 0 0 0 - 5 28 1 0 0 0 0 - 5 29 1 0 0 0 0 - 6 30 1 0 0 0 0 - 6 31 1 0 0 0 0 - 7 32 1 0 0 0 0 - 8 33 1 0 0 0 0 - 8 34 1 0 0 0 0 - 9 35 1 0 0 0 0 - 9 36 1 0 0 0 0 - 9 37 1 0 0 0 0 - 13 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 14 40 1 0 0 0 0 - 15 41 1 0 0 0 0 - 15 42 1 0 0 0 0 - 15 43 1 0 0 0 0 - 16 44 1 0 0 0 0 - 16 45 1 0 0 0 0 - 17 46 1 0 0 0 0 - 17 47 1 0 0 0 0 - 18 48 1 0 0 0 0 - 19 49 1 0 0 0 0 - 19 50 1 0 0 0 0 - 19 51 1 0 0 0 0 - 20 52 1 0 0 0 0 - 20 53 1 0 0 0 0 - 20 54 1 0 0 0 0 -M END -> -NSC-33617 - -$$$$ -3432 -ROtclserve11150008182D 0 0.00000 0.00000 3400 -1271-86-9 - 23 32 0 0 0 0 0 0 0 0 3 V2000 - 3.0996 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3592 -2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6796 -2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2596 -1.6957 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 2.6796 -1.2342 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 2.2596 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0996 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3592 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6796 0.4884 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.6796 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5456 1.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5456 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4117 1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4676 2.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0690 1.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1656 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5456 3.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9256 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1017 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9486 1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7217 2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 7 10 2 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 20 1 0 0 0 0 - 15 21 1 0 0 0 0 - 15 22 1 0 0 0 0 - 15 23 1 0 0 0 0 -M CHG 3 5 -1 6 2 11 -1 -M RAD 1 11 2 -M END -> -NSC-3432 - -$$$$ - - ACD/Labs0125051815 - - 98104 0 0 0 0 0 0 0 0 2 V2000 - 6.1213 -9.3464 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1213 -10.0880 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1213 -11.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8919 -10.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8875 -15.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8875 -11.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6966 -10.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6596 -15.1117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6596 -11.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9175 -10.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6895 -10.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8829 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6832 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0834 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4828 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6832 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8829 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8575 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4573 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6578 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0579 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6578 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8575 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0602 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4604 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2599 -9.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8604 -10.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0602 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2599 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6895 -10.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9957 -11.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3822 -11.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3822 -12.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9957 -12.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6895 -12.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6589 -11.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0601 -11.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8585 -11.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4584 -11.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6589 -12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8585 -12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0591 -11.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4593 -11.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2588 -11.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8615 -11.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0591 -12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2588 -12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6596 -12.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9669 -13.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3533 -13.0978 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40 2 0 0 0 0 - 18 74 1 0 0 0 0 - 11 30 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 15 1 0 0 0 0 - 6 9 2 0 0 0 0 - 4 21 1 0 0 0 0 - 3 45 1 0 0 0 0 - 6 37 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 2 0 0 0 0 - 5 55 1 0 0 0 0 - 8 53 1 0 0 0 0 - 10 11 2 0 0 0 0 - 27 29 2 0 0 0 0 - 20 21 1 0 0 0 0 - 10 14 1 0 0 0 0 - 9 48 1 0 0 0 0 - 19 72 1 0 0 0 0 - 19 23 2 0 0 0 0 - 22 23 1 0 0 0 0 - 21 22 2 0 0 0 0 - 24 26 2 0 0 0 0 - 26 27 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 68 1 0 0 0 0 - 24 60 1 0 0 0 0 - 25 28 2 0 0 0 0 - 74 76 2 0 0 0 0 - 74 75 2 0 0 0 0 - 50 51 2 0 0 0 0 - 48 49 2 0 0 0 0 - 70 71 1 0 0 0 0 - 58 59 1 0 0 0 0 - 49 52 1 0 0 0 0 - 46 64 1 0 0 0 0 - 48 50 1 0 0 0 0 - 57 70 1 0 0 0 0 - 46 47 1 0 0 0 0 - 50 89 1 0 0 0 0 - 51 53 1 0 0 0 0 - 41 78 1 0 0 0 0 - 45 47 2 0 0 0 0 - 57 59 2 0 0 0 0 - 43 46 2 0 0 0 0 - 42 43 1 0 0 0 0 - 42 44 2 0 0 0 0 - 52 53 2 0 0 0 0 - 43 69 1 0 0 0 0 - 56 57 1 0 0 0 0 - 44 45 1 0 0 0 0 - 55 58 2 0 0 0 0 - 52 86 1 0 0 0 0 - 54 56 2 0 0 0 0 - 54 55 1 0 0 0 0 - 64 65 2 0 0 0 0 - 68 72 2 0 0 0 0 - 78 81 1 0 0 0 0 - 69 73 2 0 0 0 0 - 78 80 2 0 0 0 0 - 60 63 1 0 0 0 0 - 74 77 1 0 0 0 0 - 60 61 2 0 0 0 0 - 59 82 1 0 0 0 0 - 78 79 2 0 0 0 0 - 60 62 2 0 0 0 0 - 89 90 1 0 0 0 0 - 64 67 1 0 0 0 0 - 64 66 2 0 0 0 0 - 82 84 2 0 0 0 0 - 82 83 2 0 0 0 0 - 87 88 1 0 0 0 0 - 82 85 1 0 0 0 0 - 94 96 2 0 0 0 0 - 94 95 2 0 0 0 0 - 92 93 1 0 0 0 0 - 94 97 1 0 0 0 0 -M CHG 2 1 -1 2 1 -M END -> -NSC-35615a - -$$$$ -357905 -ROtclserve11150013412D 0 0.00000 0.000001724029 - - 32 33 0 0 0 0 0 0 0 0 1 V2000 - 10.5687 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5687 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0687 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0687 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4851 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4851 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0687 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2587 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6887 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3962 1.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0224 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2340 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0508 -1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8400 -1.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6777 -1.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3800 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6887 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7587 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 5 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 6 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 4 12 1 0 0 0 0 - 10 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 17 1 0 0 0 0 - 2 18 1 0 0 0 0 - 1 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 6 21 1 0 0 0 0 - 8 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 9 24 1 0 0 0 0 - 9 25 1 0 0 0 0 - 12 26 1 0 0 0 0 - 14 27 1 0 0 0 0 - 16 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 -M END -> -NSC-357905 - -$$$$ -NSC 36920 -ROtclserve09080322123D 0 0.00000 0.0000000 321 -6963-61-7 - 16 17 0 0 0 0 0 0 0 0999 V2000 - -1.1804 2.6476 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1834 1.2936 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0251 0.5719 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3247 0.6187 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0413 -0.8363 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3234 0.9143 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3393 -0.7071 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2552 -1.2794 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2307 -1.4270 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0638 -0.1680 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5331 -1.3469 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4186 -0.1877 -0.0057 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.4520 -0.2027 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1831 2.9329 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5476 -2.2042 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7871 -1.4734 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 6 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 3 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 1 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 11 16 1 0 0 0 0 -M CHG 1 12 1 -M END -> -NSC-36920 - -$$$$ - - ACD/Labs0315041327 - - 13 14 0 0 0 0 0 0 0 0 2 V2000 - 7.6048 -6.8734 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6014 -8.3996 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9635 -9.2130 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3150 -9.1602 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8887 -10.8002 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4269 -8.8271 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2986 -10.6546 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3500 -11.2996 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5481 -11.4660 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2614 -10.0469 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9530 -11.3757 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7884 -10.0692 -0.0064 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.9532 -10.0861 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 6 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 12 13 3 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 -M CHG 1 12 1 -M END -> -NSC-36920a - -$$$$ -37572 -rtcorina 08199618073D -Corina 1.7 0002 26.07.1996 - 25 27 - 0.0021 -0.0041 0.0020 Cl 0 0 0 - -0.0215 1.7317 0.0116 C 0 0 0 - 1.1680 2.4385 0.0040 C 0 0 0 - -1.2301 2.4061 0.0210 C 0 0 0 - 1.1522 3.8197 0.0116 C 0 0 0 - -1.2518 3.7868 0.0281 C 0 0 0 - -0.0590 4.4989 0.0268 C 0 0 0 - -0.0780 5.8962 0.0345 N 0 0 0 - -0.7985 7.0976 0.0479 N 0 0 0 - 0.6171 7.1298 0.0404 O 0 0 0 - -2.0222 7.7723 0.0632 C 0 0 0 - -2.0510 9.1608 0.0709 C 0 0 0 - -3.2121 7.0555 0.0648 C 0 0 0 - -3.2619 9.8251 0.0856 C 0 0 0 - -4.4198 7.7248 0.0795 C 0 0 0 - -4.4455 9.1085 0.0930 C 0 0 0 - -5.9656 9.9467 0.1125 Cl 0 0 0 - 2.1096 1.9098 -0.0075 H 0 0 0 - -2.1571 1.8519 0.0224 H 0 0 0 - 2.0810 4.3709 0.0060 H 0 0 0 - -2.1952 4.3125 0.0347 H 0 0 0 - -1.1274 9.7206 0.0659 H 0 0 0 - -3.1926 5.9757 0.0543 H 0 0 0 - -3.2849 10.9048 0.0916 H 0 0 0 - -5.3452 7.1680 0.0804 H 0 0 0 - 1 2 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 18 1 0 - 4 6 2 0 - 4 19 1 0 - 5 7 2 0 - 5 20 1 0 - 6 7 1 0 - 6 21 1 0 - 7 8 1 0 - 8 9 1 0 - 8 10 1 0 - 9 11 1 0 - 9 10 1 0 - 11 12 2 0 - 11 13 1 0 - 12 14 1 0 - 12 22 1 0 - 13 15 2 0 - 13 23 1 0 - 14 16 2 0 - 14 24 1 0 - 15 16 1 0 - 15 25 1 0 - 16 17 1 0 -> -NSC-37572 - -$$$$ -#188938/378692 -ROtclserve11150013522D 0 0.00000 0.00000188938 -999-99-9 - 32 36 0 0 0 0 0 0 0 0 2 V2000 - 6.0793 1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9454 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3159 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3251 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0571 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4805 1.9495 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 7.1058 2.8879 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 8.8891 -0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1479 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7242 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4962 -0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1407 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7782 -2.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6868 1.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4539 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9498 -0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7813 -2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9699 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9876 -3.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2256 -0.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8251 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6351 -1.5625 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 4.5151 0.3774 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 6.8967 -0.6244 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 7.4764 1.5392 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 - 8.6011 -1.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2537 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0951 -0.8578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8445 -2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7281 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 3 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 13 2 0 0 0 0 - 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0 0 - 2.4859 -2.4334 -2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9542 -4.2294 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0804 -3.3478 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6147 -1.5489 -1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4092 -2.0048 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1537 -1.5493 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7777 -1.5143 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8757 -0.3878 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2284 0.8195 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1037 -0.3041 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8381 0.8771 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6425 -0.2313 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1205 2.1506 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9798 1.0218 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7100 2.1927 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8211 3.3236 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1385 4.5114 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0426 3.4192 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7533 4.5520 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7159 4.5770 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0973 4.5434 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0163 3.4362 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6923 2.2088 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7877 3.3549 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9722 1.0299 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0992 2.1736 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6435 -0.2208 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8258 0.9004 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1022 -0.2869 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2145 0.8500 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7855 -1.4957 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8704 -0.3562 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1594 -1.5235 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3885 -2.0050 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0329 -3.3380 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6045 -1.5600 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8931 -4.2215 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4620 -2.4465 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1081 -3.7769 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8363 -4.4623 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4254 -2.0787 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6984 -5.2758 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8585 -3.7048 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8727 -0.5029 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.6735 -2.4891 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2220 -2.4214 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.9543 -0.4306 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7987 1.7185 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8974 3.3027 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6855 5.4192 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9666 3.4648 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2339 5.4915 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1905 5.5174 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6350 5.4572 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9434 3.4760 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8611 3.3401 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7757 1.7530 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2388 -2.4077 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9473 -0.3936 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6865 -2.4617 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9158 -3.6856 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8811 -0.5209 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6185 -5.2610 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4112 -2.1010 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7795 -4.4688 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 - 36 38 1 0 0 0 0 - 1 3 1 0 0 0 0 - 14 16 1 0 0 0 0 - 2 4 2 0 0 0 0 - 15 18 1 0 0 0 0 - 14 15 2 0 0 0 0 - 35 37 1 0 0 0 0 - 1 33 1 0 0 0 0 - 17 19 1 0 0 0 0 - 18 19 2 0 0 0 0 - 36 37 2 0 0 0 0 - 16 17 2 0 0 0 0 - 34 36 1 0 0 0 0 - 12 13 1 0 0 0 0 - 3 5 2 0 0 0 0 - 33 35 2 0 0 0 0 - 7 20 1 0 0 0 0 - 18 20 1 0 0 0 0 - 11 13 2 0 0 0 0 - 21 23 2 0 0 0 0 - 2 35 1 0 0 0 0 - 20 22 2 0 0 0 0 - 6 22 1 0 0 0 0 - 3 6 1 0 0 0 0 - 5 13 1 0 0 0 0 - 19 21 1 0 0 0 0 - 5 7 2 0 0 0 0 - 3 4 2 0 0 0 0 - 4 42 1 0 0 0 0 - 9 12 2 0 0 0 0 - 21 24 1 0 0 0 0 - 32 34 1 0 0 0 0 - 10 11 1 0 0 0 0 - 23 26 1 0 0 0 0 - 8 9 1 0 0 0 0 - 22 23 1 0 0 0 0 - 8 10 2 0 0 0 0 - 26 27 2 0 0 0 0 - 31 33 1 0 0 0 0 - 25 27 1 0 0 0 0 - 24 25 2 0 0 0 0 - 28 30 2 0 0 0 0 - 31 34 2 0 0 0 0 - 30 31 1 0 0 0 0 - 28 29 1 0 0 0 0 - 29 32 2 0 0 0 0 - 46 47 1 0 0 0 0 - 39 41 2 0 0 0 0 - 40 41 1 0 0 0 0 - 38 40 2 0 0 0 0 - 37 39 1 0 0 0 0 - 42 43 2 0 0 0 0 - 45 47 2 0 0 0 0 - 42 44 1 0 0 0 0 - 44 46 2 0 0 0 0 - 43 45 1 0 0 0 0 - 8 48 1 0 0 0 0 - 9 49 1 0 0 0 0 - 10 50 1 0 0 0 0 - 11 51 1 0 0 0 0 - 12 52 1 0 0 0 0 - 14 53 1 0 0 0 0 - 15 54 1 0 0 0 0 - 16 55 1 0 0 0 0 - 17 56 1 0 0 0 0 - 24 57 1 0 0 0 0 - 25 58 1 0 0 0 0 - 26 59 1 0 0 0 0 - 27 60 1 0 0 0 0 - 28 61 1 0 0 0 0 - 29 62 1 0 0 0 0 - 30 63 1 0 0 0 0 - 32 64 1 0 0 0 0 - 38 65 1 0 0 0 0 - 39 66 1 0 0 0 0 - 40 67 1 0 0 0 0 - 41 68 1 0 0 0 0 - 43 69 1 0 0 0 0 - 44 70 1 0 0 0 0 - 45 71 1 0 0 0 0 - 46 72 1 0 0 0 0 - 47 73 1 0 0 0 0 -M END -> -NSC-38989 - -$$$$ -39 -rtcorina 08199617233D -Corina 1.7 0002 26.07.1996 - 29 30 - -0.0187 1.5258 0.0104 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - 1.3220 2.0204 0.0003 O 0 0 0 - -0.7475 2.0250 -1.2105 C 0 0 0 - 0.7309 -0.5033 1.2229 C 0 0 0 - -0.4041 3.2405 -1.7715 C 0 0 0 - -1.7560 1.2644 -1.7727 C 0 0 0 - 0.0344 -0.7495 2.3910 C 0 0 0 - 2.0955 -0.7203 1.1728 C 0 0 0 - -1.0728 3.6985 -2.8916 C 0 0 0 - -2.4245 1.7223 -2.8924 C 0 0 0 - 0.7031 -1.2075 3.5111 C 0 0 0 - 2.7639 -1.1782 2.2925 C 0 0 0 - -2.0845 2.9407 -3.4505 C 0 0 0 - 2.0680 -1.4195 3.4626 C 0 0 0 - -0.5289 1.8773 0.9072 H 0 0 0 - -1.0205 -0.3814 0.0098 H 0 0 0 - 0.5123 -0.3556 -0.8948 H 0 0 0 - 1.7367 1.6872 -0.8072 H 0 0 0 - 0.3865 3.8327 -1.3347 H 0 0 0 - -2.0212 0.3124 -1.3371 H 0 0 0 - -1.0321 -0.5839 2.4290 H 0 0 0 - 2.6389 -0.5325 0.2586 H 0 0 0 - -0.8049 4.6487 -3.3295 H 0 0 0 - -3.2120 1.1280 -3.3318 H 0 0 0 - 0.1590 -1.3992 4.4241 H 0 0 0 - 3.8298 -1.3481 2.2533 H 0 0 0 - -2.6071 3.2986 -4.3252 H 0 0 0 - 2.5905 -1.7769 4.3377 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 16 1 0 - 2 5 1 0 - 2 17 1 0 - 2 18 1 0 - 3 19 1 0 - 4 6 2 0 - 4 7 1 0 - 5 8 2 0 - 5 9 1 0 - 6 10 1 0 - 6 20 1 0 - 7 11 2 0 - 7 21 1 0 - 8 12 1 0 - 8 22 1 0 - 9 13 2 0 - 9 23 1 0 - 10 14 2 0 - 10 24 1 0 - 11 14 1 0 - 11 25 1 0 - 12 15 2 0 - 12 26 1 0 - 13 15 1 0 - 13 27 1 0 - 14 28 1 0 - 15 29 1 0 -> -NSC-39 - -$$$$ -NSC 3929 -ROtclserve09080315412D 0 0.00000 0.00000 3897 - - 26 29 0 0 0 0 0 0 0 0999 V2000 - -1.3095 0.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6775 0.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7155 -0.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1105 -0.1250 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 - 0.4864 -0.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5534 0.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2764 -0.4699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1834 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5534 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8105 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8105 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6775 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3635 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9915 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9915 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7155 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4864 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7768 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1833 1.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2775 1.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1918 -0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0588 1.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3637 0.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4586 -0.1935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3728 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8677 -1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 8 10 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 12 2 0 0 0 0 - 4 5 1 0 0 0 0 - 8 9 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 9 1 0 0 0 0 - 5 17 2 0 0 0 0 - 10 11 2 0 0 0 0 - 9 12 1 0 0 0 0 - 13 14 2 0 0 0 0 - 16 17 1 0 0 0 0 - 15 16 2 0 0 0 0 - 14 15 1 0 0 0 0 - 1 18 1 0 0 0 0 - 8 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 14 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 17 26 1 0 0 0 0 -M CHG 2 4 2 7 -1 -M END -> -NSC-3929 - -$$$$ -404717 -rtcorina 11059621153D -Corina 1.7 0002 26.07.1996 - 23 24 - -0.0144 1.2138 0.0087 N 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.1074 1.8820 0.0016 C 0 0 0 - 1.3150 3.3556 0.0075 C 0 0 0 - 2.5007 1.3632 -0.0079 C 0 0 0 - 2.6183 3.5260 -0.0032 N 0 0 0 - 0.2753 4.4058 0.0216 C 0 0 0 - 2.9012 0.0400 -0.0123 N 0 0 0 - 3.2718 2.4285 -0.0117 N 0 0 0 - 0.6400 5.7538 0.0256 C 0 0 0 - -1.0766 4.0546 0.0253 C 0 0 0 - 4.2800 -0.2824 -0.0214 O 0 0 0 - -0.3357 6.7289 0.0388 C 0 0 0 - -2.0416 5.0397 0.0385 C 0 0 0 - -1.6730 6.3738 0.0486 C 0 0 0 - -0.8287 -0.4989 0.0073 H 0 0 0 - 2.2377 -0.6676 -0.0091 H 0 0 0 - 1.6834 6.0323 0.0187 H 0 0 0 - -1.3656 3.0140 0.0174 H 0 0 0 - 4.3414 -1.2474 -0.0232 H 0 0 0 - -0.0552 7.7718 0.0419 H 0 0 0 - -3.0873 4.7696 0.0410 H 0 0 0 - -2.4328 7.1413 0.0597 H 0 0 0 - 1 2 1 0 - 1 3 2 0 - 2 16 1 0 - 3 4 1 0 - 3 5 1 0 - 4 6 2 0 - 4 7 1 0 - 5 8 1 0 - 5 9 2 0 - 6 9 1 0 - 7 10 2 0 - 7 11 1 0 - 8 12 1 0 - 8 17 1 0 - 10 13 1 0 - 10 18 1 0 - 11 14 2 0 - 11 19 1 0 - 12 20 1 0 - 13 15 2 0 - 13 21 1 0 - 14 15 1 0 - 14 22 1 0 - 15 23 1 0 -> -NSC-404717 - -$$$$ -#35493/NSC 40705 -ROtclserve09080322582D 0 0.00000 0.0000000 353 -999-99-9 - 44 48 0 0 0 0 0 0 0 0999 V2000 - 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.5000 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4071 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4071 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7891 -0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7891 -0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.5000 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7891 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7891 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4071 0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4071 0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6859 -1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6913 -1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5103 1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5048 1.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2554 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6540 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4917 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1629 -1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4917 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1629 -1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7045 1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0333 1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7045 1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0333 1.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 5 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 7 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 13 23 2 0 0 0 0 - 14 24 2 0 0 0 0 - 15 25 1 0 0 0 0 - 19 26 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 25 30 2 0 0 0 0 - 26 31 2 0 0 0 0 - 27 32 2 0 0 0 0 - 14 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 18 25 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 4 33 1 0 0 0 0 - 4 34 1 0 0 0 0 - 15 35 1 0 0 0 0 - 15 36 1 0 0 0 0 - 16 37 1 0 0 0 0 - 16 38 1 0 0 0 0 - 17 39 1 0 0 0 0 - 17 40 1 0 0 0 0 - 28 41 1 0 0 0 0 - 28 42 1 0 0 0 0 - 29 43 1 0 0 0 0 - 29 44 1 0 0 0 0 -M END -> -NSC-40705_overlap_ - -$$$$ -416 -BBtclserve11129916382D 0 0.00000 0.00000 415 -5337-16-6 - 37 38 0 0 0 0 0 0 0 0 2 V2000 - 5.7564 -0.6762 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5844 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7415 -0.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7712 -0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7564 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6454 0.6526 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5053 -1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0851 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8903 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6224 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7063 0.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3017 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9890 1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4462 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3283 -2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0703 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4437 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8903 -3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6224 -3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2108 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9391 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3476 2.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9741 1.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7564 -3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2108 1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7153 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1110 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6912 3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3178 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7564 -4.6762 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.6763 3.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8903 -5.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6224 -5.1762 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.0200 4.4090 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0051 4.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3786 5.1762 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 8 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 2 0 0 0 0 - 11 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 13 22 2 0 0 0 0 - 13 23 1 0 0 0 0 - 18 24 2 0 0 0 0 - 20 25 1 0 0 0 0 - 20 26 1 0 0 0 0 - 21 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 23 30 2 0 0 0 0 - 24 31 1 0 0 0 0 - 29 32 2 0 0 0 0 - 31 33 2 0 0 0 0 - 31 34 1 0 0 0 0 - 32 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 35 37 1 0 0 0 0 - 19 24 1 0 0 0 0 - 30 32 1 0 0 0 0 -M CHG 4 31 1 34 -1 35 1 37 -1 -M END -> -NSC-416 - -$$$$ -#38157/NSC 43701 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3.0620 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5719 1.2891 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7171 1.5065 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0123 3.8652 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1575 3.6478 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8536 1.8749 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7084 2.0923 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4378 4.4509 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5830 4.2336 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2791 2.4607 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1339 2.6780 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8632 5.0367 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0085 4.8193 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7046 3.0465 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5594 3.2638 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2887 5.6225 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4339 5.4051 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.1300 3.6322 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9848 3.8496 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.7142 6.2082 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 - 30 31 1 0 0 0 0 - 43 44 1 0 0 0 0 - 40 41 1 0 0 0 0 - 32 33 1 0 0 0 0 - 31 32 1 0 0 0 0 - 29 30 1 0 0 0 0 - 42 43 1 0 0 0 0 - 41 42 1 0 0 0 0 - 27 29 1 0 0 0 0 - 44 45 1 0 0 0 0 - 3 46 1 0 0 0 0 - 4 47 1 0 0 0 0 - 5 48 1 0 0 0 0 - 6 49 1 0 0 0 0 - 7 50 1 0 0 0 0 - 9 51 1 0 0 0 0 - 10 52 1 0 0 0 0 - 10 53 1 0 0 0 0 - 10 54 1 0 0 0 0 - 11 55 1 0 0 0 0 - 11 56 1 0 0 0 0 - 12 57 1 0 0 0 0 - 12 58 1 0 0 0 0 - 13 59 1 0 0 0 0 - 13 60 1 0 0 0 0 - 14 61 1 0 0 0 0 - 14 62 1 0 0 0 0 - 15 63 1 0 0 0 0 - 15 64 1 0 0 0 0 - 16 65 1 0 0 0 0 - 16 66 1 0 0 0 0 - 17 67 1 0 0 0 0 - 17 68 1 0 0 0 0 - 18 69 1 0 0 0 0 - 18 70 1 0 0 0 0 - 19 71 1 0 0 0 0 - 19 72 1 0 0 0 0 - 20 73 1 0 0 0 0 - 20 74 1 0 0 0 0 - 21 75 1 0 0 0 0 - 21 76 1 0 0 0 0 - 22 77 1 0 0 0 0 - 22 78 1 0 0 0 0 - 23 79 1 0 0 0 0 - 23 80 1 0 0 0 0 - 24 81 1 0 0 0 0 - 24 82 1 0 0 0 0 - 25 83 1 0 0 0 0 - 25 84 1 0 0 0 0 - 26 85 1 0 0 0 0 - 26 86 1 0 0 0 0 - 27 87 1 0 0 0 0 - 28 88 1 0 0 0 0 - 28 89 1 0 0 0 0 - 29 90 1 0 0 0 0 - 29 91 1 0 0 0 0 - 30 92 1 0 0 0 0 - 30 93 1 0 0 0 0 - 31 94 1 0 0 0 0 - 31 95 1 0 0 0 0 - 32 96 1 0 0 0 0 - 32 97 1 0 0 0 0 - 33 98 1 0 0 0 0 - 33 99 1 0 0 0 0 - 34100 1 0 0 0 0 - 34101 1 0 0 0 0 - 35102 1 0 0 0 0 - 35103 1 0 0 0 0 - 36104 1 0 0 0 0 - 36105 1 0 0 0 0 - 37106 1 0 0 0 0 - 37107 1 0 0 0 0 - 38108 1 0 0 0 0 - 38109 1 0 0 0 0 - 39110 1 0 0 0 0 - 39111 1 0 0 0 0 - 40112 1 0 0 0 0 - 40113 1 0 0 0 0 - 41114 1 0 0 0 0 - 41115 1 0 0 0 0 - 42116 1 0 0 0 0 - 42117 1 0 0 0 0 - 43118 1 0 0 0 0 - 43119 1 0 0 0 0 - 44120 1 0 0 0 0 - 44121 1 0 0 0 0 - 45122 1 0 0 0 0 - 45123 1 0 0 0 0 - 45124 1 0 0 0 0 -M END -> -NSC-43701 - -$$$$ -NSC 44 -ROtclserve09080314562D 0 0.00000 0.00000 44 - - 20 20 0 0 0 0 0 0 0 0999 V2000 - -0.0005 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5805 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5294 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0805 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0505 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5205 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6105 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8194 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1305 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0294 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1492 0.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7355 0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0893 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6635 -0.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1305 0.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5218 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1305 -0.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0294 -0.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7418 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 10 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 6 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 2 3 0 0 0 - 8 11 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 13 1 0 0 0 0 - 5 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 11 20 1 0 0 0 0 -M END -> -NSC-44 - -$$$$ -#4397/NSC 4436 -ROtclserve09080315483D 0 0.00000 0.00000 4397 - - 28 30 0 0 0 0 0 0 0 0999 V2000 - -1.6487 0.7454 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7606 -1.4123 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6462 -0.7466 0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7603 1.4124 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0989 1.0718 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6998 -0.3364 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6136 1.7509 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6919 0.3434 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0886 -1.0648 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3807 0.4549 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3937 -0.4652 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6112 -1.7532 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3019 1.1238 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8981 1.7546 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7660 -0.2406 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2535 -1.0185 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8945 2.6919 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6280 1.8989 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7554 0.2492 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2386 1.0304 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2863 -1.1131 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8844 -1.7467 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7627 0.2122 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3440 0.8496 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7887 -0.2314 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3614 -0.8642 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6217 -1.9030 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8933 -2.6935 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 12 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 11 1 0 0 0 0 - 3 10 1 0 0 0 0 - 1 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 8 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 13 1 0 0 0 0 - 5 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 7 18 1 0 0 0 0 - 8 19 1 0 0 0 0 - 8 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 12 28 1 0 0 0 0 -M END -> -NSC-4436 - -$$$$ -4714 -rtcorina 11059618353D -Corina 1.7 0002 26.07.1996 - 33 34 - -0.0184 1.5028 0.0103 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - -1.1179 -0.8347 0.0082 C 0 0 0 - 1.1353 -0.7978 -0.0191 C 0 0 0 - -0.6075 -2.2264 -0.0041 C 0 0 0 - -2.4480 -0.4050 0.0228 C 0 0 0 - 0.7844 -2.1358 -0.0209 C 0 0 0 - -1.3440 -3.4139 -0.0038 C 0 0 0 - -3.5885 -1.1910 0.0299 C 0 0 0 - -0.5465 -4.6925 -0.0187 C 0 0 0 - -2.7228 -3.5520 0.0090 C 0 0 0 - -4.8932 -0.4369 0.0458 C 0 0 0 - -3.7002 -2.5715 0.0241 C 0 0 0 - -5.7074 -0.8003 -1.1975 C 0 0 0 - -5.6838 -0.8120 1.3008 C 0 0 0 - 1.0042 1.8801 0.0026 H 0 0 0 - -0.5455 1.8639 -0.8728 H 0 0 0 - -0.5286 1.8543 0.9071 H 0 0 0 - 2.1491 -0.4258 -0.0326 H 0 0 0 - -2.6045 0.6636 0.0297 H 0 0 0 - 1.4715 -2.9689 -0.0356 H 0 0 0 - -1.2262 -5.5447 -0.0171 H 0 0 0 - 0.0732 -4.7238 -0.9149 H 0 0 0 - 0.0902 -4.7339 0.8650 H 0 0 0 - -3.0866 -4.5688 0.0066 H 0 0 0 - -4.6935 0.6346 0.0489 H 0 0 0 - -4.7141 -2.9435 0.0324 H 0 0 0 - -5.1442 -0.5331 -2.0916 H 0 0 0 - -5.9071 -1.8718 -1.2007 H 0 0 0 - -6.6511 -0.2549 -1.1861 H 0 0 0 - -6.6275 -0.2666 1.3123 H 0 0 0 - -5.8835 -1.8836 1.2977 H 0 0 0 - -5.1038 -0.5531 2.1866 H 0 0 0 - 1 2 1 0 - 1 16 1 0 - 1 17 1 0 - 1 18 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 6 1 0 - 4 7 2 0 - 4 19 1 0 - 5 8 2 0 - 5 7 1 0 - 6 9 2 0 - 6 20 1 0 - 7 21 1 0 - 8 10 1 0 - 8 11 1 0 - 9 12 1 0 - 9 13 1 0 - 10 22 1 0 - 10 23 1 0 - 10 24 1 0 - 11 13 2 0 - 11 25 1 0 - 12 14 1 0 - 12 15 1 0 - 12 26 1 0 - 13 27 1 0 - 14 28 1 0 - 14 29 1 0 - 14 30 1 0 - 15 31 1 0 - 15 32 1 0 - 15 33 1 0 -> -NSC-4714 - -$$$$ -NSC 477 -ROtclserve09080315012D 0 0.00000 0.0000000 4 -5395-84-6 - 23 24 0 0 0 0 0 0 0 0999 V2000 - 2.0902 -0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0878 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0853 -0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2788 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8968 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2788 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8968 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5878 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5878 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5878 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5878 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1756 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1756 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9754 1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2002 -1.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5016 2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6356 2.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4984 1.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6740 -2.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5400 -2.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6772 -1.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 2 0 0 0 0 - 11 15 2 0 0 0 0 - 9 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 13 23 1 0 0 0 0 -M END -> -NSC-477 - -$$$$ -NSC 48 -ROtclserve09080314572D 0 0.00000 0.00000 48 - - 41 42 0 0 0 0 0 0 0 0999 V2000 - -1.1035 -1.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1184 1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3674 -0.0815 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 - 0.3745 -1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3745 1.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8595 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5985 1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8595 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5985 -1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5964 -0.0674 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -3.3355 2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8255 2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3634 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8534 -2.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6475 -2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1374 -2.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5865 2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0764 2.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6015 -0.0815 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -4.5328 -0.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4555 2.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4979 3.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8253 3.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7619 2.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8257 1.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5263 -3.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4836 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8531 -1.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7898 -2.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8537 -3.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7677 -3.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8104 -3.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1377 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0738 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1371 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7492 3.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7066 2.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0763 1.5269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0128 2.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0765 3.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5379 -0.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 9 2 0 0 0 0 - 3 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 2 7 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 8 2 0 0 0 0 - 5 6 2 0 0 0 0 - 6 17 1 0 0 0 0 - 6 19 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 15 1 0 0 0 0 - 8 19 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 13 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 10 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 12 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 12 25 1 0 0 0 0 - 13 26 1 0 0 0 0 - 13 27 1 0 0 0 0 - 14 28 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 30 1 0 0 0 0 - 15 31 1 0 0 0 0 - 15 32 1 0 0 0 0 - 16 33 1 0 0 0 0 - 16 34 1 0 0 0 0 - 16 35 1 0 0 0 0 - 17 36 1 0 0 0 0 - 17 37 1 0 0 0 0 - 18 38 1 0 0 0 0 - 18 39 1 0 0 0 0 - 18 40 1 0 0 0 0 - 19 41 1 0 0 0 0 -M CHG 3 3 2 10 -1 19 -1 -M END -> -NSC-48 - -$$$$ -5 -ROtclserve11150008142D 0 0.00000 0.00000 7 - - 26 28 0 0 0 0 0 0 0 0 1 V2000 - 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 2 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 7 12 1 0 0 0 0 - 4 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 3 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 11 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 23 1 0 0 0 0 - 16 24 1 0 0 0 0 - 17 25 1 0 0 0 0 - 17 26 1 0 0 0 0 -M END -> -NSC-5 - -$$$$ -#4956/NSC 5009 -ROtclserve09080315553D 0 0.00000 0.00000 4956 - - 62 64 0 0 0 0 0 0 0 0999 V2000 - -15.1107 -3.0226 -1.2077 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 0.1508 -1.9955 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3333 0.2656 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0774 3.6003 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0343 2.9572 -2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5403 3.1341 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4489 1.8460 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9640 2.0240 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9110 1.3702 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3837 -0.9346 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0827 -2.1058 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0412 -0.8589 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4820 -3.2289 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4194 -2.0371 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1900 -3.2094 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7187 1.4629 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0288 1.4656 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0560 0.3015 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5572 -0.8817 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6090 0.3306 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9062 -0.8154 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7938 2.6195 0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2434 3.7716 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5813 3.6538 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1487 2.6808 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0804 3.1038 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4138 -2.1772 -0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0913 -0.9801 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7523 -0.2398 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1360 -3.4495 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0873 -4.1479 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5355 4.4671 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6777 3.3265 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3547 3.6407 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6346 1.3453 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3264 1.6610 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8637 -0.0802 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0622 -4.1308 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7511 -4.0883 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2896 2.3468 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6400 0.3706 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3769 -1.6757 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6756 4.6891 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1610 3.7950 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1717 4.5110 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1490 2.7363 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6637 3.6304 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7378 3.4070 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6162 1.6990 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0907 3.2368 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5690 2.3331 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5331 4.0427 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8521 -1.2710 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3637 -0.3259 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2564 0.6509 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9915 0.0511 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4800 -0.8940 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1739 -3.2618 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6702 -4.0862 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5230 -5.1432 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0514 -4.2321 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6529 -3.5658 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8 9 1 0 0 0 0 - 18 19 1 0 0 0 0 - 7 9 2 0 0 0 0 - 17 22 1 0 0 0 0 - 2 19 2 0 0 0 0 - 17 20 1 0 0 0 0 - 6 8 2 0 0 0 0 - 2 14 1 0 0 0 0 - 5 7 1 0 0 0 0 - 4 6 1 0 0 0 0 - 16 18 1 0 0 0 0 - 3 18 2 0 0 0 0 - 4 5 2 0 0 0 0 - 3 12 1 0 0 0 0 - 3 9 1 0 0 0 0 - 11 13 1 0 0 0 0 - 16 17 2 0 0 0 0 - 10 12 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 27 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 14 2 0 0 0 0 - 30 31 1 0 0 0 0 - 28 29 1 0 0 0 0 - 22 23 1 0 0 0 0 - 27 30 1 0 0 0 0 - 20 21 2 0 0 0 0 - 19 21 1 0 0 0 0 - 27 28 1 0 0 0 0 - 22 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 23 24 1 0 0 0 0 - 4 32 1 0 0 0 0 - 5 33 1 0 0 0 0 - 6 34 1 0 0 0 0 - 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0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7378 1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2378 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7378 3.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2378 4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2378 4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7378 3.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2378 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9836 -0.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0135 -0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7206 -0.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6865 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9453 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2382 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2723 -1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9319 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6730 -3.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8204 -2.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4011 -3.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5466 -4.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3366 -0.9325 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0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 17 22 1 0 0 0 0 - 2 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 5 24 1 0 0 0 0 - 3 25 1 0 0 0 0 - 4 26 1 0 0 0 0 - 5 27 1 0 0 0 0 - 6 28 1 0 0 0 0 - 11 29 1 0 0 0 0 - 12 30 1 0 0 0 0 - 13 31 1 0 0 0 0 - 14 32 1 0 0 0 0 - 15 33 1 0 0 0 0 - 18 34 1 0 0 0 0 - 19 35 1 0 0 0 0 - 20 36 1 0 0 0 0 - 21 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 23 39 1 0 0 0 0 - 24 40 1 0 0 0 0 -M END -> -NSC-5038 - -$$$$ - - -ISIS- 06110218332D - - 40 44 0 0 0 0 0 0 0 0999 V2000 - 2.0628 -3.0452 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 - 1.8039 -4.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8380 -4.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5792 -5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2863 -5.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7948 -2.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6268 -2.2864 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - 4.0536 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3170 -0.0967 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 - 2.8170 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3170 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8170 2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8170 2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3170 1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8170 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5628 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5927 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2998 -1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2657 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5245 -3.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8174 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8515 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5111 -4.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2522 -5.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3996 -3.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0197 -5.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1258 -6.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9908 -3.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9370 1.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1270 3.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5070 3.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6970 1.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5070 0.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1393 -1.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7041 -1.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1234 -3.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9779 -4.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4131 -3.9496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1099 -4.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6906 -6.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 1 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 6 1 1 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 10 15 1 0 0 0 0 - 8 16 2 0 0 0 0 - 1 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 17 22 1 0 0 0 0 - 2 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 5 24 1 0 0 0 0 - 3 25 1 0 0 0 0 - 4 26 1 0 0 0 0 - 5 27 1 0 0 0 0 - 6 28 1 1 0 0 0 - 11 29 1 0 0 0 0 - 12 30 1 0 0 0 0 - 13 31 1 0 0 0 0 - 14 32 1 0 0 0 0 - 15 33 1 0 0 0 0 - 18 34 1 0 0 0 0 - 19 35 1 0 0 0 0 - 20 36 1 0 0 0 0 - 21 37 1 0 0 0 0 - 22 38 1 0 0 0 0 - 23 39 1 0 0 0 0 - 24 40 1 0 0 0 0 -M END -> -NSC-5038s - -$$$$ -5063 -BBtclserve11129916412D 0 0.00000 0.00000 4997 -10329-15-4 - 36 38 0 0 0 0 0 0 0 0 1 V2000 - 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3302 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7943 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7943 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3924 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3924 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 6 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 11 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 15 17 2 0 0 0 0 - 16 18 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 2 0 0 0 0 - 21 24 1 0 0 0 0 - 22 25 1 0 0 0 0 - 22 26 2 0 0 0 0 - 23 27 1 0 0 0 0 - 24 28 2 0 0 0 0 - 25 29 2 0 0 0 0 - 27 30 2 0 0 0 0 - 29 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 31 33 1 0 0 0 0 - 32 34 1 0 0 0 0 - 33 35 2 0 0 0 0 - 34 36 2 0 0 0 0 - 10 12 1 0 0 0 0 - 17 18 1 0 0 0 0 - 28 30 1 0 0 0 0 - 35 36 1 0 0 0 0 -M END -> -NSC-5063 - -$$$$ -5360 -rtcorina 08199617293D -Corina 1.7 0002 26.07.1996 - 46 49 - 0.0021 -0.0041 0.0020 B 0 6 0 - 0.9338 -0.5859 1.1237 C 0 0 0 - -0.9296 0.5778 -1.1197 C 0 0 0 - -0.9433 0.5998 1.1005 C 0 0 0 - 1.2009 0.8435 -0.5541 C 0 0 0 - 2.1602 -1.1292 0.7905 C 0 0 0 - 0.5299 -0.5497 2.4455 C 0 0 0 - -0.9147 0.0246 -2.3862 C 0 0 0 - -1.7692 1.6398 -0.8390 C 0 0 0 - -2.3008 0.3432 1.0609 C 0 0 0 - -0.4170 1.3835 2.1106 C 0 0 0 - 2.0094 0.3271 -1.5491 C 0 0 0 - 1.4444 2.1087 -0.0526 C 0 0 0 - 2.9807 -1.6416 1.7783 C 0 0 0 - 1.3502 -1.0619 3.4330 C 0 0 0 - -1.7352 0.5370 -3.3741 C 0 0 0 - -2.5894 2.1520 -1.8265 C 0 0 0 - -3.1333 0.8750 2.0282 C 0 0 0 - -1.2492 1.9151 3.0776 C 0 0 0 - 3.0652 1.0734 -2.0388 C 0 0 0 - 2.4998 2.8548 -0.5422 C 0 0 0 - 2.5747 -1.6101 3.0991 C 0 0 0 - -2.5706 1.6021 -3.0949 C 0 0 0 - -2.6080 1.6628 3.0350 C 0 0 0 - 3.3118 2.3361 -1.5338 C 0 0 0 - -0.1868 -1.0857 -0.4021 H 0 0 0 - 2.4774 -1.1538 -0.2416 H 0 0 0 - -0.4263 -0.1208 2.7064 H 0 0 0 - -0.2619 -0.8076 -2.6044 H 0 0 0 - -1.7844 2.0689 0.1519 H 0 0 0 - -2.7113 -0.2724 0.2742 H 0 0 0 - 0.6444 1.5801 2.1442 H 0 0 0 - 1.8167 -0.6596 -1.9437 H 0 0 0 - 0.8098 2.5141 0.7215 H 0 0 0 - 3.9387 -2.0668 1.5178 H 0 0 0 - 1.0348 -1.0332 4.4656 H 0 0 0 - -1.7230 0.1053 -4.3639 H 0 0 0 - -3.2455 2.9813 -1.6072 H 0 0 0 - -4.1942 0.6752 1.9968 H 0 0 0 - -0.8381 2.5271 3.8668 H 0 0 0 - 3.6974 0.6696 -2.8158 H 0 0 0 - 2.6898 3.8432 -0.1507 H 0 0 0 - 3.2154 -2.0107 3.8707 H 0 0 0 - -3.2113 2.0026 -3.8667 H 0 0 0 - -3.2583 2.0785 3.7904 H 0 0 0 - 4.1367 2.9190 -1.9161 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 26 1 0 - 2 6 2 0 - 2 7 1 0 - 3 8 2 0 - 3 9 1 0 - 4 10 2 0 - 4 11 1 0 - 5 12 2 0 - 5 13 1 0 - 6 14 1 0 - 6 27 1 0 - 7 15 2 0 - 7 28 1 0 - 8 16 1 0 - 8 29 1 0 - 9 17 2 0 - 9 30 1 0 - 10 18 1 0 - 10 31 1 0 - 11 19 2 0 - 11 32 1 0 - 12 20 1 0 - 12 33 1 0 - 13 21 2 0 - 13 34 1 0 - 14 22 2 0 - 14 35 1 0 - 15 22 1 0 - 15 36 1 0 - 16 23 2 0 - 16 37 1 0 - 17 23 1 0 - 17 38 1 0 - 18 24 2 0 - 18 39 1 0 - 19 24 1 0 - 19 40 1 0 - 20 25 2 0 - 20 41 1 0 - 21 25 1 0 - 21 42 1 0 - 22 43 1 0 - 23 44 1 0 - 24 45 1 0 - 25 46 1 0 -> -NSC-5360 - -$$$$ - - -ISIS- 09180209343D - - 46 49 0 0 0 0 0 0 0 0999 V2000 - 5.5421 -2.6038 0.4750 B 0 6 0 0 0 0 0 0 0 0 0 0 - 7.0669 -1.6527 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0174 -3.5549 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2957 -1.2696 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6426 -4.1299 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0596 -2.3580 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4110 -0.1081 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1948 -4.6259 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4986 -3.3164 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7955 -0.5385 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5879 -0.8265 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8210 -5.3237 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4313 -4.2780 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4019 -1.5209 2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7530 0.7288 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8525 -5.4631 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1567 -4.1533 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5772 0.6360 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3738 0.3436 -3.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7928 -6.6671 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4027 -5.6211 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7471 0.0212 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3372 -5.2287 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8676 1.0753 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5854 -6.8167 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9008 -2.4605 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7928 -3.5690 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6373 0.4393 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5968 -4.8099 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1369 -2.4716 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7862 -0.8824 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7655 -1.3976 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1999 -5.2129 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2891 -3.3470 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1821 -2.0741 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0264 1.9328 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2076 -6.3049 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7520 -3.9660 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4047 1.2057 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3801 0.6906 -3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9317 -7.6044 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0161 -5.7382 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7941 0.6748 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2932 -5.8824 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7004 1.9860 -4.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3414 -7.8647 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 26 1 0 0 0 0 - 2 6 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 8 2 0 0 0 0 - 3 9 1 0 0 0 0 - 4 10 2 0 0 0 0 - 4 11 1 0 0 0 0 - 5 12 2 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 27 1 0 0 0 0 - 7 15 2 0 0 0 0 - 7 28 1 0 0 0 0 - 8 16 1 0 0 0 0 - 8 29 1 0 0 0 0 - 9 17 2 0 0 0 0 - 9 30 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 31 1 0 0 0 0 - 11 19 2 0 0 0 0 - 11 32 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 33 1 0 0 0 0 - 13 21 2 0 0 0 0 - 13 34 1 0 0 0 0 - 14 22 2 0 0 0 0 - 14 35 1 0 0 0 0 - 15 22 1 0 0 0 0 - 15 36 1 0 0 0 0 - 16 23 2 0 0 0 0 - 16 37 1 0 0 0 0 - 17 23 1 0 0 0 0 - 17 38 1 0 0 0 0 - 18 24 2 0 0 0 0 - 18 39 1 0 0 0 0 - 19 24 1 0 0 0 0 - 19 40 1 0 0 0 0 - 20 25 2 0 0 0 0 - 20 41 1 0 0 0 0 - 21 25 1 0 0 0 0 - 21 42 1 0 0 0 0 - 22 43 1 0 0 0 0 - 23 44 1 0 0 0 0 - 24 45 1 0 0 0 0 - 25 46 1 0 0 0 0 -M CHG 1 1 -2 -M END -> -NSC-5360a - -$$$$ -NSC 54232 -ROtclserve09090301392D 0 0.00000 0.0000000 457 -999-99-9 - 67 78 0 0 0 0 0 0 0 0999 V2000 - 5.3386 0.2720 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1476 -0.3157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1476 -0.3157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5296 -0.3157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5296 -0.3157 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.4726 0.7720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.2046 0.7720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.8386 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5826 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8386 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1630 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8386 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0946 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0246 0.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7515 3.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5073 -4.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6886 -2.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2161 -3.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0438 -2.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6061 -3.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9886 -2.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8979 -4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0960 -0.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9007 3.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0246 2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4595 4.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 8 2 0 0 0 0 - 2 9 1 0 0 0 0 - 3 10 2 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 2 0 0 0 0 - 4 13 1 0 0 0 0 - 5 14 2 0 0 0 0 - 5 15 1 0 0 0 0 - 6 16 2 0 0 0 0 - 6 17 1 0 0 0 0 - 7 18 2 0 0 0 0 - 7 19 1 0 0 0 0 - 8 20 1 0 0 0 0 - 9 21 2 0 0 0 0 - 10 22 1 0 0 0 0 - 11 23 2 0 0 0 0 - 12 24 1 0 0 0 0 - 13 25 2 0 0 0 0 - 14 26 1 0 0 0 0 - 15 27 2 0 0 0 0 - 16 28 1 0 0 0 0 - 16 29 1 0 0 0 0 - 17 30 2 0 0 0 0 - 19 31 2 0 0 0 0 - 20 32 1 0 0 0 0 - 20 33 2 0 0 0 0 - 22 34 1 0 0 0 0 - 22 35 2 0 0 0 0 - 24 36 1 0 0 0 0 - 24 37 2 0 0 0 0 - 26 38 1 0 0 0 0 - 26 39 2 0 0 0 0 - 28 40 2 0 0 0 0 - 29 41 1 0 0 0 0 - 29 42 2 0 0 0 0 - 40 43 1 0 0 0 0 - 10 12 1 0 0 0 0 - 8 14 1 0 0 0 0 - 18 28 1 0 0 0 0 - 21 33 1 0 0 0 0 - 23 35 1 0 0 0 0 - 34 36 2 0 0 0 0 - 25 37 1 0 0 0 0 - 32 38 2 0 0 0 0 - 27 39 1 0 0 0 0 - 31 40 1 0 0 0 0 - 30 42 1 0 0 0 0 - 41 43 2 0 0 0 0 - 9 44 1 0 0 0 0 - 11 45 1 0 0 0 0 - 13 46 1 0 0 0 0 - 15 47 1 0 0 0 0 - 17 48 1 0 0 0 0 - 18 49 1 0 0 0 0 - 19 50 1 0 0 0 0 - 21 51 1 0 0 0 0 - 23 52 1 0 0 0 0 - 25 53 1 0 0 0 0 - 27 54 1 0 0 0 0 - 30 55 1 0 0 0 0 - 31 56 1 0 0 0 0 - 32 57 1 0 0 0 0 - 33 58 1 0 0 0 0 - 34 59 1 0 0 0 0 - 35 60 1 0 0 0 0 - 36 61 1 0 0 0 0 - 37 62 1 0 0 0 0 - 38 63 1 0 0 0 0 - 39 64 1 0 0 0 0 - 41 65 1 0 0 0 0 - 42 66 1 0 0 0 0 - 43 67 1 0 0 0 0 -M CHG 6 2 1 3 1 4 1 5 1 6 1 7 1 -M END -> -NSC-54232 - -$$$$ - - -ISIS- 11250320032D - - 29 30 0 0 0 0 0 0 0 0999 V2000 - 6.4414 -6.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8594 -9.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6633 -8.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5250 -8.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0741 -7.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4684 -7.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3301 -8.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3697 -5.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6831 -6.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8475 -6.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6370 -7.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4738 -6.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9504 -7.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7893 -6.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7383 -7.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8133 -5.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4753 -5.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8437 -4.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5057 -3.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7992 -3.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4611 -3.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7546 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4210 -2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7137 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1272 -7.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3296 -6.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2748 -5.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1899 -6.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2294 -6.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 17 18 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 26 2 0 0 0 0 - 1 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 5 28 1 0 0 0 0 - 6 7 2 0 0 0 0 - 13 15 1 0 0 0 0 - 12 14 1 0 0 0 0 - 8 9 2 0 0 0 0 - 12 13 2 0 0 0 0 - 8 10 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 13 1 0 0 0 0 - 10 11 2 0 0 0 0 - 9 12 1 0 0 0 0 - 26 27 1 0 0 0 0 - 23 24 1 0 0 0 0 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0 0 0 - 3.7321 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2321 1.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2321 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6660 -4.2568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5301 -3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4362 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5301 -2.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4362 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -4.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9561 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8622 -3.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2863 -3.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1324 -3.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9022 -2.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9490 -1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 -0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 4.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 -1.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4434 -4.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9944 -2.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4434 -1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9490 -4.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3979 -4.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 14 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 17 19 1 0 0 0 0 - 8 20 2 0 0 0 0 - 8 21 2 0 0 0 0 - 9 22 1 0 0 0 0 - 22 23 2 0 0 0 0 - 12 23 1 0 0 0 0 - 24 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 27 28 1 0 0 0 0 - 6 28 1 0 0 0 0 - 25 29 2 0 0 0 0 - 29 30 1 0 0 0 0 - 28 30 2 0 0 0 0 - 27 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 5 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 3 34 1 0 0 0 0 - 1 35 1 0 0 0 0 - 1 36 1 0 0 0 0 - 1 37 1 0 0 0 0 - 4 38 1 0 0 0 0 - 7 39 1 0 0 0 0 - 10 40 1 0 0 0 0 - 11 41 1 0 0 0 0 - 13 42 1 0 0 0 0 - 15 43 1 0 0 0 0 - 16 44 1 0 0 0 0 - 17 45 1 0 0 0 0 - 19 46 1 0 0 0 0 - 22 47 1 0 0 0 0 - 23 48 1 0 0 0 0 - 26 49 1 0 0 0 0 - 29 50 1 0 0 0 0 - 30 51 1 0 0 0 0 - 33 52 1 0 0 0 0 - 34 53 1 0 0 0 0 -M END -> -nsc-5494 - -$$$$ -NSC 58384 -ROtclserve09090302263D 0 0.00000 0.00000 49122 - - 50 53 0 0 0 0 0 0 0 0999 V2000 - -0.4872 -2.5324 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9284 0.1089 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3667 -1.2212 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9793 2.5889 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 1.7057 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1959 1.9666 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2253 0.3582 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0640 0.9895 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1301 -0.6483 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5785 -0.3541 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6482 -1.9156 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2808 -2.1322 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9019 -0.2341 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0229 -1.3137 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2866 -0.4670 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4396 -1.0864 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7274 -1.7683 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2529 0.6419 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7222 0.9591 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6174 1.9947 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6919 1.3764 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0552 2.7252 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7878 -2.7862 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5967 2.4140 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9385 3.7441 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0275 3.1324 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2414 1.0693 -1.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2015 -2.0719 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2482 -4.1680 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4336 -4.4301 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3531 -5.1370 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4124 1.0412 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3948 1.2546 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6787 3.2261 -0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3228 -2.7066 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8706 -3.1002 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3845 0.3933 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9794 2.2378 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4165 4.5445 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8179 2.6874 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4468 1.6000 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5456 -2.4471 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7472 -1.1625 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3781 -2.8256 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6543 -6.0411 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9941 1.8105 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5119 1.1647 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8337 0.4390 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0632 3.9285 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6317 3.4039 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 11 35 1 0 0 0 0 - 12 36 1 0 0 0 0 - 19 37 1 0 0 0 0 - 20 38 1 0 0 0 0 - 25 39 1 0 0 0 0 - 26 40 1 0 0 0 0 - 27 41 1 0 0 0 0 - 28 42 1 0 0 0 0 - 28 43 1 0 0 0 0 - 28 44 1 0 0 0 0 - 31 45 1 0 0 0 0 - 32 46 1 0 0 0 0 - 32 47 1 0 0 0 0 - 33 48 1 0 0 0 0 - 34 49 1 0 0 0 0 - 34 50 1 0 0 0 0 -M END -> -NSC-58384 - -$$$$ - - -ISIS- 11260311033D - - 34 37 0 0 0 0 0 0 0 0999 V2000 - 4.9827 -6.7440 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0885 -4.4415 -0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9576 -5.6010 0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0046 -2.2795 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6728 -3.0494 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9370 -2.8220 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2191 -4.2241 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6937 -3.6738 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0079 -5.1015 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2705 -4.8451 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5878 -6.2063 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3957 -6.3951 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6212 -4.7405 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3875 -5.6816 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4141 -4.9435 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6624 -5.4835 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0298 -6.0779 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4556 -3.9869 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3558 -4.1256 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6202 -3.1807 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8105 -2.8879 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9703 -2.0887 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8489 -6.9653 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0636 -1.9420 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2429 -1.1612 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4044 -0.8715 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8801 -2.7478 -0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7448 -6.3426 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4476 -8.1698 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4142 -8.3983 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2279 -9.0146 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0479 -3.6287 0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8539 -3.4427 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3579 -1.7240 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M END -> -NSC-58384a - -$$$$ -NSC 59 -ROtclserve09080314573D 0 0.00000 0.00000 59 - - 27 29 0 0 0 0 0 0 0 0999 V2000 - 1.2999 -2.7229 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6483 -2.3752 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3268 -1.7714 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0367 -1.0728 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6906 -0.4268 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0635 -0.0720 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2610 0.6181 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3865 1.2979 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1684 1.8636 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4093 2.1808 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7114 0.3200 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5908 1.1533 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9412 0.8702 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4235 -0.2377 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5563 -1.0682 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2046 -0.7920 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6805 1.6996 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0203 -3.7624 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3980 -3.1488 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7153 -2.0544 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0856 -0.8161 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2154 2.0180 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6231 1.5146 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4813 -0.4553 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9386 -1.9320 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5292 -1.4382 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9556 1.6999 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 10 2 0 0 0 0 - 8 17 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 16 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 1 18 1 0 0 0 0 - 2 19 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 14 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 17 27 1 0 0 0 0 -M END -> -NSC-59 - -$$$$ -NSC 59409 -ROtclserve09090302423D 0 0.00000 0.00000 49818 - - 31 32 0 0 0 0 0 0 0 0999 V2000 - -4.0742 -2.0433 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0207 -2.3666 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3262 -1.3532 0.1342 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.1301 -2.3155 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0848 -1.3985 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1091 -2.3570 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4040 -1.4898 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7827 -0.5278 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4596 -0.5777 -2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0287 -0.2317 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6403 1.1763 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1929 -0.7035 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5635 2.0740 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3516 1.6113 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1957 3.3845 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9974 2.9256 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9142 3.8085 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2483 0.0420 1.5008 N 0 5 0 0 0 0 0 0 0 0 0 0 - 12.7708 0.3666 0.6121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3578 -2.9900 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8501 -3.0673 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3751 -1.5253 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5194 0.1847 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6949 0.0969 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5641 1.7440 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6324 0.9209 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9070 4.0783 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0015 3.2625 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6324 4.8363 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0165 -0.4021 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7190 -0.5669 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 10 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 16 17 1 0 0 0 0 - 11 13 2 0 0 0 0 - 10 11 1 0 0 0 0 - 4 6 2 0 0 0 0 - 12 18 1 0 0 0 0 - 15 17 2 0 0 0 0 - 11 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 2 0 0 0 0 - 4 5 1 0 0 0 0 - 10 12 2 0 0 0 0 - 8 9 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 8 2 0 0 0 0 - 7 9 2 0 0 0 0 - 4 20 1 0 0 0 0 - 6 21 1 0 0 0 0 - 7 22 1 0 0 0 0 - 8 23 1 0 0 0 0 - 9 24 1 0 0 0 0 - 13 25 1 0 0 0 0 - 14 26 1 0 0 0 0 - 15 27 1 0 0 0 0 - 16 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 18 30 1 0 0 0 0 - 19 31 1 0 0 0 0 -M CHG 2 3 1 18 -1 -M END -> -NSC-59409 - -$$$$ - - ACD/Labs0315041434 - - 18 20 0 0 0 0 0 0 0 0 2 V2000 - 4.2585 -17.9241 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4459 -18.2885 0.5784 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2287 -17.1463 0.1513 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7039 -18.2309 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6279 -17.1973 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1007 -18.2777 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4330 -17.3002 -1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9684 -16.2159 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3686 -16.2722 -2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4369 -15.8822 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8746 -14.2952 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1247 -16.4140 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8341 -13.2834 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3272 -13.8049 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2486 -11.8063 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7264 -12.3235 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6930 -11.3284 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9351 -15.5737 1.6916 N 0 5 0 0 0 0 0 0 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 10 1 0 0 0 0 - 1 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 16 17 1 0 0 0 0 - 11 13 2 0 0 0 0 - 10 11 1 0 0 0 0 - 4 6 2 0 0 0 0 - 12 18 1 0 0 0 0 - 15 17 2 0 0 0 0 - 11 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 2 0 0 0 0 - 4 5 1 0 0 0 0 - 10 12 2 0 0 0 0 - 8 9 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 8 2 0 0 0 0 - 7 9 2 0 0 0 0 -M CHG 2 3 1 18 -1 -M END -> -NSC-59409a - -$$$$ -NSC 60092 -ROtclserve09090302503D 0 0.00000 0.00000 50341 - -131140 0 0 0 0 0 0 0 0999 V2000 - -1.9260 -0.3841 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7510 -1.8695 -1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2453 -0.0277 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0303 0.2243 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8481 1.5523 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3913 0.0294 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4804 0.5383 4.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6681 0.2211 1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5263 0.7649 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5006 -0.4406 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6128 -1.0034 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4894 -1.6397 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2870 0.6850 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2138 -0.5417 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1935 -1.7468 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.1496 0.0380 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0527 -1.2045 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9639 -2.4487 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0110 -3.8217 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7755 -1.7191 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6216 -2.3578 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9060 -4.4552 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7256 -3.7344 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7155 -1.7619 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0847 -0.5466 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7159 -2.4450 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3465 -4.4065 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5145 -3.7884 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7179 3.5291 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5586 4.2156 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8130 2.1807 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6136 3.6038 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6964 1.5666 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7704 4.3673 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6221 2.2111 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8634 0.4004 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9526 3.7507 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8584 1.5837 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0211 2.3526 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3367 1.6837 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8461 1.3831 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6657 0.4141 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0911 0.7499 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9123 -0.2180 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5876 -0.5199 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8138 0.4245 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0603 1.3511 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0633 -0.2121 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2721 0.7419 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2786 -4.5954 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1821 -5.8586 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4003 -6.0312 -3.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2085 -6.6977 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5479 -2.2382 3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7731 -1.3214 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4973 -4.4602 -2.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 - -7.9719 0.3346 3.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.9953 1.8103 3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 - -9.3361 -0.2949 3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8957 -0.0598 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.6769 0.5472 -3.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4893 1.6797 -2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8023 4.1409 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 - -9.6436 1.4006 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 - -9.1667 1.2398 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1430 1.7009 2.1707 O 0 0 0 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-3.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2459 -5.3409 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2098 -6.3142 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0011 -6.6414 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1460 -7.7353 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8031 -1.4958 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1106 -2.5474 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0489 -3.1042 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2492 -0.5463 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2374 -3.8458 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2031 -0.1860 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.7641 2.3309 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2151 1.8924 4.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0235 2.2587 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 - -10.1049 0.2258 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.3194 -1.3462 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.5558 -0.2128 4.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0584 -0.6373 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5093 0.4826 -4.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8156 2.6755 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 - 6.3481 -5.4178 0.9336 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8957 -5.7391 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6123 -3.9460 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5135 -9.7185 2.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8096 -5.9476 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9991 -4.7127 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6186 -6.4391 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4213 -7.7134 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7374 -8.1726 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0208 -3.8908 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3979 -5.6416 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7519 -7.3914 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1829 -4.3210 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5865 -6.1275 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0813 -7.7961 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9537 -8.9650 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2336 -7.2246 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2734 -7.8104 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9514 -9.5363 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1029 -8.9540 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5491 -7.3764 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9313 -6.4453 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4703 -7.9263 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0807 -9.5244 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2160 -9.0252 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8146 -2.2387 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9124 -1.7682 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5901 -3.5172 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8944 -2.5169 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5100 -4.2950 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9888 -1.9915 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7716 -3.8183 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2088 -5.4665 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9974 -2.7047 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8394 -4.5206 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9509 -3.9619 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0712 -4.6570 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1576 -5.9313 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4284 -7.8348 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2949 -6.4962 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5874 -8.3450 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5921 -7.5847 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3388 -5.7677 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1117 -3.9452 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4788 -6.3394 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2217 -4.4816 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7178 -9.5884 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6159 -10.8512 -3.2093 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8758 -10.2878 -3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7817 -12.0668 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9359 -9.5397 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5676 -5.3732 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1149 -9.5810 -2.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8852 -6.6826 0.0774 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.5599 -7.4308 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7615 -5.7570 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2116 -3.4639 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0132 -2.2870 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9984 -2.5670 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9171 -1.4874 -1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1639 -4.2705 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2532 -2.6643 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1490 -6.6202 2.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0384 -0.4535 -0.3382 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.1273 0.3126 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9289 -0.0386 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1631 -2.1451 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3734 -8.6195 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6125 -5.4946 1.0803 C 0 0 3 0 0 0 0 0 0 0 0 0 - 15.7088 -5.1721 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9703 -6.5362 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7097 -8.1024 1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7388 -9.5801 1.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40 65 1 0 0 0 0 - 37 38 2 0 0 0 0 - 14 17 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 12 64 1 0 0 0 0 - 14 16 2 0 0 0 0 - 15 59 1 0 0 0 0 - 16 54 1 0 0 0 0 - 12 15 2 0 0 0 0 - 36 69 1 0 0 0 0 - 36 38 1 0 0 0 0 - 7 8 2 0 0 0 0 - 11 53 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 19 2 0 0 0 0 - 17 18 1 0 0 0 0 - 6 70 2 0 0 0 0 - 1 19 1 0 0 0 0 - 5 30 2 0 0 0 0 - 3 24 1 0 0 0 0 - 2 25 2 0 0 0 0 - 1 35 1 0 0 0 0 - 3 35 1 0 0 0 0 - 4 37 1 0 0 0 0 - 4 24 1 0 0 0 0 - 11 14 1 0 0 0 0 - 7 56 1 0 0 0 0 - 10 11 2 0 0 0 0 - 18 49 1 0 0 0 0 - 7 9 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 22 2 0 0 0 0 - 9 10 1 0 0 0 0 - 8 12 1 0 0 0 0 - 34 37 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 24 2 0 0 0 0 - 21 22 1 0 0 0 0 - 9 13 2 0 0 0 0 - 8 63 1 0 0 0 0 - 20 23 1 0 0 0 0 - 28 30 1 0 0 0 0 - 33 36 2 0 0 0 0 - 23 25 1 0 0 0 0 - 28 29 2 0 0 0 0 - 27 55 1 0 0 0 0 - 26 50 1 0 0 0 0 - 25 27 1 0 0 0 0 - 26 27 2 0 0 0 0 - 28 62 1 0 0 0 0 - 32 35 2 0 0 0 0 - 29 66 1 0 0 0 0 - 29 31 1 0 0 0 0 - 32 34 1 0 0 0 0 - 30 32 1 0 0 0 0 - 31 34 2 0 0 0 0 - 31 33 1 0 0 0 0 - 44 74 1 0 0 0 0 - 41 43 2 0 0 0 0 - 38 39 1 0 0 0 0 - 39 46 1 0 0 0 0 - 71 73 1 0 0 0 0 - 40 42 1 0 0 0 0 - 39 40 2 0 0 0 0 - 45 47 1 0 0 0 0 - 44 47 2 0 0 0 0 - 71 72 1 0 0 0 0 - 46 48 2 0 0 0 0 - 45 48 1 0 0 0 0 - 43 44 1 0 0 0 0 - 66 68 1 0 0 0 0 - 43 75 1 0 0 0 0 - 42 45 2 0 0 0 0 - 41 70 1 0 0 0 0 - 41 42 1 0 0 0 0 - 50 51 1 0 0 0 0 - 66 67 1 0 0 0 0 - 47 71 1 0 0 0 0 - 46 61 1 0 0 0 0 - 50 52 1 0 0 0 0 - 59 60 2 0 0 0 0 - 56 58 1 0 0 0 0 - 56 57 1 0 0 0 0 -M END -> -NSC-60092a - -$$$$ -#5941/NSC 6025 -ROtclserve09080316073D 0 0.00000 0.0000000 59 -999-99-9 - 26 27 0 0 0 0 0 0 0 0999 V2000 - -0.2232 0.7012 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2497 0.7378 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1966 0.6646 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0485 2.0779 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1392 -0.4891 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9359 0.1162 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4480 -0.0462 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8722 -1.8404 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9605 0.9665 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2199 -1.1792 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7844 1.6513 -0.1474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4890 -0.9567 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9124 -2.7495 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2686 0.5197 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5280 -1.6260 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2207 -2.3078 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5521 -0.7773 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1495 -2.1860 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7390 1.9798 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4199 -1.8421 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5111 -0.6116 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7033 -3.8051 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0690 1.1838 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7499 -2.6380 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0331 -3.0186 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5741 -1.1265 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 12 16 2 0 0 0 0 - 14 17 2 0 0 0 0 - 13 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 23 1 0 0 0 0 - 15 24 1 0 0 0 0 - 16 25 1 0 0 0 0 - 17 26 1 0 0 0 0 -M END -> -NSC-6025 - -$$$$ -#5942/NSC 6026 -ROtclserve09080316073D 0 0.00000 0.0000000 59 -999-99-9 - 26 27 0 0 0 0 0 0 0 0999 V2000 - -0.0286 -0.9418 0.2065 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0483 -1.2426 -1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0089 -0.6409 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0700 -2.3119 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5647 -0.1081 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5686 -0.0084 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1736 0.4966 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1754 -0.0809 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7283 -0.6564 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5864 1.3513 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3904 1.1333 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3923 0.5558 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9044 0.0565 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7625 2.0641 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9986 1.1650 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9210 1.4171 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6984 0.4718 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7020 -0.5574 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7153 -1.7194 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6814 1.8567 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8658 1.6063 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8696 0.5767 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8103 -0.4496 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7765 3.1264 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9492 1.6628 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8398 1.9741 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 14 2 0 0 0 0 - 11 15 2 0 0 0 0 - 13 16 2 0 0 0 0 - 12 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 13 23 1 0 0 0 0 - 14 24 1 0 0 0 0 - 15 25 1 0 0 0 0 - 16 26 1 0 0 0 0 -M END -> -NSC-6026 - -$$$$ -#206981/608972 -BBtclserve11129919352D 0 0.00000 0.00000206981 -999-99-9 - 20 22 0 0 0 0 0 0 0 0 3 V2000 - 0.6875 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 0.5000 -2.3500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -2.3500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0625 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 3.4375 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 4.8125 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1875 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 10.5000 -2.3500 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 - 5.5000 -4.3500 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 7.5625 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 8.9375 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 10.3125 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 1 8 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 10 1 0 0 0 0 - 1 11 1 0 0 0 0 - 13 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 7 11 2 0 0 0 0 -M CHG 8 1 3 2 -1 10 -1 12 -1 13 3 14 -1 15 -1 16 -2 -M CHG 4 17 3 18 -1 19 -1 20 -1 -M END -> -NSC-608972 - -$$$$ -61557 -rtcorina 11059619003D -Corina 1.7 0002 26.07.1996 -114117 - -0.0157 1.3095 0.0092 C 0 0 0 - 0.0021 -0.0041 0.0020 N 0 0 0 - 1.1560 -0.7023 -0.0128 C 0 0 0 - 2.3752 -0.1511 -0.0214 N 0 0 0 - 2.5360 1.1504 -0.0160 C 0 0 0 - 1.3041 2.0125 0.0004 C 0 0 0 - 1.6927 3.2585 0.0030 N 0 0 0 - 3.0931 3.2978 -0.0104 N 0 0 0 - 3.5903 1.9865 -0.0208 N 0 5 0 - 1.0755 -2.0473 -0.0187 N 0 0 0 - -1.1743 1.9944 0.0185 O 0 0 0 - -2.4392 1.2815 0.0207 C 0 0 0 - -2.5233 0.3960 1.2656 C 0 0 0 - -3.5744 2.2725 0.0316 C 0 0 0 - -3.4162 3.5111 -0.5609 C 0 0 0 - -4.4576 4.4203 -0.5510 C 0 0 0 - -5.6572 4.0905 0.0512 C 0 0 0 - -5.8158 2.8512 0.6431 C 0 0 0 - -4.7761 1.9406 0.6293 C 0 0 0 - 2.0228 -2.3945 -0.0297 H 0 0 0 - 0.6778 -2.3179 0.8682 H 0 0 0 - -2.5077 0.6603 -0.8723 H 0 0 0 - -3.4729 -0.1393 1.2673 H 0 0 0 - -1.7022 -0.3209 1.2578 H 0 0 0 - -2.4548 1.0171 2.1586 H 0 0 0 - -2.4788 3.7688 -1.0314 H 0 0 0 - -4.3337 5.3885 -1.0133 H 0 0 0 - -6.4705 4.8010 0.0596 H 0 0 0 - -6.7531 2.5936 1.1139 H 0 0 0 - -4.9013 0.9711 1.0884 H 0 0 0 - 14.7196 19.6339 12.9845 C 0 0 0 - 14.7404 18.1041 12.9761 C 0 0 0 - 13.3050 17.5745 12.9869 C 0 0 0 - 13.3257 16.0446 12.9785 C 0 0 0 - 11.9476 15.5362 12.9890 N 0 3 0 - 11.9675 14.0673 12.9809 C 0 0 0 - 10.5321 13.5378 12.9917 C 0 0 0 - 10.5529 12.0079 12.9833 C 0 0 0 - 9.1175 11.4783 12.9942 C 0 0 0 - 11.2600 16.0099 14.1976 C 0 0 0 - 12.0000 15.5031 15.4371 C 0 0 0 - 11.2839 15.9965 16.6959 C 0 0 0 - 12.0238 15.4897 17.9354 C 0 0 0 - 11.2371 16.0228 11.7988 C 0 0 0 - 11.9532 15.5294 10.5400 C 0 0 0 - 11.2132 16.0362 9.3005 C 0 0 0 - 11.9294 15.5428 8.0417 C 0 0 0 - 15.7422 20.0112 12.9768 H 0 0 0 - 14.1924 19.9950 12.1014 H 0 0 0 - 14.2094 19.9854 13.8813 H 0 0 0 - 15.2506 17.7525 12.0793 H 0 0 0 - 15.2676 17.7430 13.8591 H 0 0 0 - 12.7948 17.9260 13.8837 H 0 0 0 - 12.7778 17.9356 12.1039 H 0 0 0 - 13.8359 15.6931 12.0817 H 0 0 0 - 13.8529 15.6836 13.8616 H 0 0 0 - 12.4777 13.7158 12.0841 H 0 0 0 - 12.4947 13.7063 13.8639 H 0 0 0 - 10.0219 13.8893 13.8885 H 0 0 0 - 10.0049 13.8988 12.1087 H 0 0 0 - 11.0631 11.6564 12.0865 H 0 0 0 - 11.0801 11.6468 13.8664 H 0 0 0 - 9.1323 10.3885 12.9882 H 0 0 0 - 8.6073 11.8299 13.8910 H 0 0 0 - 8.5903 11.8394 12.1111 H 0 0 0 - 11.2452 17.0998 14.2036 H 0 0 0 - 10.2374 15.6326 14.2053 H 0 0 0 - 12.0148 14.4132 15.4311 H 0 0 0 - 13.0226 15.8804 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23.0157 31.7701 24.3125 C 0 0 0 - 21.8201 31.4259 24.9145 C 0 0 0 - 21.6763 30.1847 25.5063 C 0 0 0 - 22.7269 29.2867 25.4926 C 0 0 0 - 31.8883 29.3514 24.8341 H 0 0 0 - 29.5841 25.0112 24.8336 H 0 0 0 - 28.2371 25.0440 25.7314 H 0 0 0 - 25.0108 28.0338 23.9912 H 0 0 0 - 25.0590 28.3911 27.0221 H 0 0 0 - 24.0550 27.2226 26.1306 H 0 0 0 - 25.8277 27.0623 26.1213 H 0 0 0 - 25.0023 31.1425 23.8322 H 0 0 0 - 23.1280 32.7397 23.8502 H 0 0 0 - 20.9983 32.1266 24.9228 H 0 0 0 - 20.7422 29.9158 25.9770 H 0 0 0 - 22.6134 28.3157 25.9516 H 0 0 0 - 1 2 1 0 - 1 6 2 0 - 1 11 1 0 - 2 3 2 0 - 3 4 1 0 - 3 10 1 0 - 4 5 2 0 - 5 9 1 0 - 5 6 1 0 - 6 7 1 0 - 7 8 2 0 - 8 9 1 0 - 10 20 1 0 - 10 21 1 0 - 11 12 1 0 - 12 13 1 0 - 12 14 1 0 - 12 22 1 0 - 13 23 1 0 - 13 24 1 0 - 13 25 1 0 - 14 15 2 0 - 14 19 1 0 - 15 16 1 0 - 15 26 1 0 - 16 17 2 0 - 16 27 1 0 - 17 18 1 0 - 17 28 1 0 - 18 19 2 0 - 18 29 1 0 - 19 30 1 0 - 31 32 1 0 - 31 48 1 0 - 31 49 1 0 - 31 50 1 0 - 32 33 1 0 - 32 51 1 0 - 32 52 1 0 - 33 34 1 0 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V2000 - 9.9075 -19.4921 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0464 -21.0881 1.2135 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3479 -21.9918 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6049 -21.3821 2.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6569 -19.8098 3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2609 -18.7044 2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5661 -17.2050 3.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0644 -17.2233 3.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7110 -18.8399 3.9497 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.3799 -23.6229 1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6047 -18.6036 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3177 -19.4094 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5313 -20.7916 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0159 -18.1542 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4424 -16.5064 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2486 -15.3651 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6197 -15.8520 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1919 -17.4881 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3849 -18.6452 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5236 -18.1120 19.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6431 -17.9090 20.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8605 -17.1852 18.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9905 -16.9834 18.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2344 -16.2812 17.3090 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.4442 -16.0884 17.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6567 -15.3572 15.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7756 -15.1591 16.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9938 -14.4304 14.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9796 -14.6700 16.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6607 -13.5180 18.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4409 -11.8336 18.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1220 -10.6815 19.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5385 -17.3896 15.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7694 -19.0704 16.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0779 -20.2212 14.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3088 -21.9020 15.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0788 -10.3450 32.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1714 -11.9454 32.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3058 -12.9299 32.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3959 -12.3618 34.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3973 -10.7779 34.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2146 -9.6890 33.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4701 -8.1736 34.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6922 -8.2142 35.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3269 -9.8332 35.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3469 -14.5879 32.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9238 -9.3578 31.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7604 -10.0496 30.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7590 -11.4249 31.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6158 -8.7105 30.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1547 -7.0837 30.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0984 -5.8499 29.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5024 -6.2305 28.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9668 -7.8605 29.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0181 -9.0986 29.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 1 11 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 9 1 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26.07.1996 - 22 20 - 0.0021 -0.0041 0.0020 Te 0 4 0 - 0.2901 -0.0131 2.3746 Cl 0 5 0 - -0.2859 0.0050 -2.3705 Cl 0 5 0 - -0.0256 2.0331 0.0132 O 0 3 0 - 2.0161 0.2419 -0.2416 O 0 3 0 - 0.2858 -2.3771 -0.0415 Cl 0 5 0 - 2.0978 1.5149 -0.9598 C 0 0 0 - 1.3482 2.4752 0.0025 C 0 0 0 - 0.4551 -0.0184 3.7346 H 0 0 0 - -0.4509 0.0102 -3.7306 H 0 0 0 - -0.4165 2.3114 -0.8263 H 0 0 0 - 2.3882 0.3894 0.6387 H 0 0 0 - 0.4484 -3.7372 -0.0664 H 0 0 0 - 3.1303 1.8221 -1.0812 H 0 0 0 - 1.5864 1.4513 -1.9137 H 0 0 0 - 1.4085 3.4979 -0.3646 H 0 0 0 - 1.7696 2.4086 1.0036 H 0 0 0 - 8.1303 8.4979 8.7346 H 0 3 0 - 13.5323 14.5068 14.6136 N 0 0 0 - 13.5460 13.4979 14.6081 H 0 0 0 - 14.4947 14.8099 14.6061 H 0 0 0 - 13.1303 14.7961 13.7346 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 6 1 0 - 2 9 1 0 - 3 10 1 0 - 4 8 1 0 - 4 11 1 0 - 5 7 1 0 - 5 12 1 0 - 6 13 1 0 - 7 8 1 0 - 7 14 1 0 - 7 15 1 0 - 8 16 1 0 - 8 17 1 0 - 19 20 1 0 - 19 21 1 0 - 19 22 1 0 -> -NSC-618654 - -$$$$ -630298 -rtcorina 11049615373D -Corina 1.7 0002 26.07.1996 - 48 49 - 0.2347 1.9671 -0.0333 C 0 0 0 - 0.5203 0.4783 -0.1705 C 0 0 0 - 1.9943 0.1081 -0.1689 C 0 0 0 - 2.8174 1.0429 -0.0573 N 0 3 0 - 2.5126 2.2332 0.0505 C 0 0 0 - 1.3021 2.7426 0.0691 N 0 0 0 - -1.1669 2.5205 -0.0213 C 0 0 0 - -1.5981 2.8483 -1.4522 C 0 0 0 - -3.5953 3.5220 -0.3905 O 0 0 0 - -2.9998 3.4016 -1.4402 C 0 0 0 - -3.5916 3.7628 -2.5959 N 0 0 0 - -4.8451 4.3843 -2.5757 C 0 0 0 - -5.7738 4.1104 -3.5715 C 0 0 0 - -5.4390 3.1601 -4.6557 N 0 3 0 - -6.2073 3.0044 -5.5879 O 0 0 0 - -4.3952 2.5337 -4.6157 O 0 5 0 - -7.0100 4.7254 -3.5487 C 0 0 0 - -7.3238 5.6132 -2.5357 C 0 0 0 - -6.4014 5.8883 -1.5432 C 0 0 0 - -5.1653 5.2717 -1.5569 C 0 0 0 - 3.5530 3.1236 0.1634 N 0 0 0 - 3.3001 4.4491 0.2856 C 0 0 0 - 3.0880 5.5605 0.3880 N 0 0 0 - 2.4447 -1.3244 -0.2960 C 0 0 0 - 3.9732 -1.3833 -0.2629 C 0 0 0 - 4.4773 -0.8057 1.0612 C 0 0 0 - 4.4305 -2.8376 -0.3919 C 0 0 0 - 0.0336 -0.0429 0.6538 H 0 0 0 - 0.0783 0.1276 -1.1031 H 0 0 0 - -1.8461 1.7806 0.4023 H 0 0 0 - -1.1945 3.4271 0.5832 H 0 0 0 - -0.9190 3.5882 -1.8758 H 0 0 0 - -1.5706 1.9416 -2.0567 H 0 0 0 - -3.1486 3.5919 -3.4418 H 0 0 0 - -7.7325 4.5132 -4.3230 H 0 0 0 - -8.2913 6.0929 -2.5201 H 0 0 0 - -6.6492 6.5823 -0.7538 H 0 0 0 - -4.4471 5.4830 -0.7785 H 0 0 0 - 4.4685 2.8032 0.1556 H 0 0 0 - 2.0407 -1.9071 0.5319 H 0 0 0 - 2.0856 -1.7359 -1.2393 H 0 0 0 - 4.3772 -0.8006 -1.0908 H 0 0 0 - 4.0733 -1.3884 1.8890 H 0 0 0 - 5.5662 -0.8476 1.0847 H 0 0 0 - 4.1515 0.2304 1.1531 H 0 0 0 - 5.5194 -2.8796 -0.3684 H 0 0 0 - 4.0265 -3.4203 0.4359 H 0 0 0 - 4.0714 -3.2491 -1.3352 H 0 0 0 - 1 2 1 0 - 1 6 2 0 - 1 7 1 0 - 2 3 1 0 - 2 28 1 0 - 2 29 1 0 - 3 4 2 0 - 3 24 1 0 - 4 5 2 0 - 5 21 1 0 - 5 6 1 0 - 7 8 1 0 - 7 30 1 0 - 7 31 1 0 - 8 10 1 0 - 8 32 1 0 - 8 33 1 0 - 9 10 2 0 - 10 11 1 0 - 11 12 1 0 - 11 34 1 0 - 12 13 1 0 - 12 20 2 0 - 13 14 1 0 - 13 17 2 0 - 14 15 2 0 - 14 16 1 0 - 17 18 1 0 - 17 35 1 0 - 18 19 2 0 - 18 36 1 0 - 19 20 1 0 - 19 37 1 0 - 20 38 1 0 - 21 22 1 0 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-0.9847 H 0 0 0 - -1.7539 0.8798 -1.2141 H 0 0 0 - -0.8494 -0.2697 2.1809 H 0 0 0 - 0.8248 0.3686 -2.1259 H 0 0 0 - 1.9511 0.7114 -1.0145 H 0 0 0 - -5.9333 0.8070 0.5806 H 0 0 0 - -4.3541 -2.8529 0.2756 H 0 0 0 - 6.9702 7.1088 7.1809 Cl 0 5 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 6 1 0 - 1 7 1 0 - 2 17 1 0 - 2 18 1 0 - 3 19 1 0 - 3 20 1 0 - 4 21 1 0 - 4 22 1 0 - 5 23 1 0 - 5 24 1 0 - 6 8 1 0 - 6 10 1 0 - 6 25 1 0 - 7 26 1 0 - 7 27 1 0 - 8 9 2 0 - 9 11 1 0 - 10 11 2 0 - 11 12 1 0 - 12 13 2 0 - 12 16 1 0 - 13 14 1 0 - 13 28 1 0 - 14 15 2 0 - 15 16 1 0 - 16 29 1 0 -> -NSC-631447 - -$$$$ - - ACD/Labs0121031803 - - 17 17 0 0 0 0 0 0 0 0 2 V2000 - 15.5998 -14.2367 -0.1911 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0102 -12.3961 -1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1892 -16.0772 1.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3373 -13.6496 1.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8622 -14.8237 -1.5667 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1614 -13.0021 1.0987 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.0380 -15.4713 -1.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7201 -11.5495 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1687 -11.5422 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6971 -13.8911 1.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4755 -12.9879 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6571 -13.4424 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4034 -12.5461 0.0672 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0192 -13.3713 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3501 -14.7649 1.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9498 -14.8644 1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6726 -10.4411 9.0958 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 10 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 16 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 -M CHG 4 1 -4 6 1 13 1 17 -1 -M END -> -NSC-631447a - -$$$$ -631477 -rtcorina 11049615383D -Corina 1.7 0002 26.07.1996 - 58 60 - 1.8672 5.7689 1.3843 N 0 0 0 - 1.5040 4.1637 -2.3462 N 0 0 0 - 2.5604 3.4347 -2.8989 C 0 0 0 - 3.3772 2.6642 -2.0810 C 0 0 0 - 4.4203 1.9448 -2.6298 C 0 0 0 - 4.6524 1.9910 -3.9935 C 0 0 0 - 3.8408 2.7579 -4.8104 C 0 0 0 - 2.7921 3.4746 -4.2676 C 0 0 0 - 5.9647 1.0854 -4.6801 Cl 0 0 0 - 2.8639 5.3086 2.2490 C 0 0 0 - 4.2007 5.4035 1.8833 C 0 0 0 - 5.1835 4.9478 2.7396 C 0 0 0 - 4.8377 4.3970 3.9613 C 0 0 0 - 3.5070 4.3008 4.3279 C 0 0 0 - 2.5201 4.7607 3.4779 C 0 0 0 - 6.0758 3.8251 5.0354 Cl 0 0 0 - 1.6853 4.9660 -0.4807 Ru 0 8 0 - 3.0688 6.9304 -1.5321 C 0 0 0 - 4.0488 5.8662 -1.1856 C 0 0 0 - 3.3893 7.9954 -2.0711 O 0 0 0 - 5.2578 5.9639 -1.4288 O 0 0 0 - 1.8034 6.6435 -1.2133 O 0 3 0 - 3.5099 4.7929 -0.5882 O 0 3 0 - 1.5662 3.2886 0.2525 O 0 3 0 - 0.2875 2.9508 0.4473 C 0 0 0 - -0.6937 4.0073 0.0806 C 0 0 0 - -0.1396 5.1381 -0.3820 O 0 3 0 - -0.0429 1.8470 0.8950 O 0 0 0 - -1.9166 3.8558 0.1921 O 0 0 0 - 1.2595 6.4676 1.6730 H 0 0 0 - 0.6845 4.2879 -2.8501 H 0 0 0 - 3.1967 2.6281 -1.0168 H 0 0 0 - 5.0558 1.3460 -1.9944 H 0 0 0 - 4.0244 2.7924 -5.8741 H 0 0 0 - 2.1557 4.0689 -4.9065 H 0 0 0 - 4.4711 5.8330 0.9299 H 0 0 0 - 6.2229 5.0211 2.4556 H 0 0 0 - 3.2400 3.8702 5.2817 H 0 0 0 - 1.4819 4.6901 3.7668 H 0 0 0 - 1.0434 7.2487 -1.3524 H 0 0 0 - 4.0172 4.0181 -0.2535 H 0 0 0 - 2.3338 2.7184 0.4735 H 0 0 0 - -0.6374 5.9494 -0.6346 H 0 0 0 - 12.7389 16.1345 10.3302 C 0 0 0 - 12.7576 14.7506 10.3226 C 0 0 0 - 13.9620 14.0752 10.3075 C 0 0 0 - 15.1554 14.7861 10.2998 C 0 0 0 - 15.1336 16.1747 10.3075 C 0 0 0 - 13.9260 16.8451 10.3227 C 0 0 0 - 11.2229 16.9803 10.3420 Cl 0 0 0 - 16.3757 14.1053 10.2849 N 0 0 0 - 11.8295 14.1984 10.3289 H 0 0 0 - 13.9760 12.9954 10.3019 H 0 0 0 - 16.0600 16.7299 10.3020 H 0 0 0 - 13.9084 17.9249 10.3287 H 0 0 0 - 17.0998 14.8080 10.2817 H 0 0 0 - 16.4473 13.6193 11.1663 H 0 0 0 - 22.0998 22.9249 16.1663 H 0 3 0 - 1 10 1 0 - 1 17 1 0 - 1 30 1 0 - 2 3 1 0 - 2 17 1 0 - 2 31 1 0 - 3 4 1 0 - 3 8 2 0 - 4 5 2 0 - 4 32 1 0 - 5 6 1 0 - 5 33 1 0 - 6 7 2 0 - 6 9 1 0 - 7 8 1 0 - 7 34 1 0 - 8 35 1 0 - 10 11 1 0 - 10 15 2 0 - 11 12 2 0 - 11 36 1 0 - 12 13 1 0 - 12 37 1 0 - 13 14 2 0 - 13 16 1 0 - 14 15 1 0 - 14 38 1 0 - 15 39 1 0 - 17 22 1 0 - 17 23 1 0 - 17 24 1 0 - 17 27 1 0 - 18 19 1 0 - 18 20 2 0 - 18 22 1 0 - 19 21 2 0 - 19 23 1 0 - 22 40 1 0 - 23 41 1 0 - 24 25 1 0 - 24 42 1 0 - 25 26 1 0 - 25 28 2 0 - 26 29 2 0 - 26 27 1 0 - 27 43 1 0 - 44 45 1 0 - 44 49 2 0 - 44 50 1 0 - 45 46 2 0 - 45 52 1 0 - 46 47 1 0 - 46 53 1 0 - 47 48 2 0 - 47 51 1 0 - 48 49 1 0 - 48 54 1 0 - 49 55 1 0 - 51 56 1 0 - 51 57 1 0 -> -NSC-631477 - -$$$$ -631480 -rtcorina 11049615383D -Corina 1.7 0002 26.07.1996 - 52 52 - 0.0021 -0.0041 0.0020 Ru 0 8 0 - -0.0278 2.1957 0.0141 Cl 0 3 0 - 0.0319 -2.2038 -0.0101 Cl 0 3 0 - -1.5385 -0.0336 1.5723 Cl 0 3 0 - 1.5426 0.0255 -1.5683 Cl 0 3 0 - -1.4526 -0.0159 -1.4253 N 0 3 0 - -1.3295 -0.8232 -2.4609 C 0 0 0 - -2.2957 -0.8590 -3.4481 C 0 0 0 - -3.4039 -0.0325 -3.3392 C 0 0 0 - -3.4986 0.8023 -2.2365 C 0 0 0 - -2.4948 0.7798 -1.2865 C 0 0 0 - -4.4796 -0.0414 -4.3946 C 0 0 0 - 1.4567 0.0078 1.4294 N 0 3 0 - 1.3557 -0.8139 2.4560 C 0 0 0 - 2.3228 -0.8343 3.4428 C 0 0 0 - 3.4081 0.0231 3.3432 C 0 0 0 - 3.4799 0.8723 2.2498 C 0 0 0 - 2.4769 0.8330 1.2994 C 0 0 0 - 4.4837 0.0318 4.3986 C 0 0 0 - 1.2575 2.6699 0.0044 H 0 0 0 - 0.0504 -2.6674 1.2790 H 0 0 0 - -2.4978 -0.9583 1.2535 H 0 0 0 - 1.1981 0.9395 -2.5288 H 0 0 0 - -0.4632 -1.4635 -2.5386 H 0 0 0 - -2.1891 -1.5220 -4.2939 H 0 0 0 - -4.3476 1.4595 -2.1194 H 0 0 0 - -2.5631 1.4239 -0.4223 H 0 0 0 - -5.2578 0.6731 -4.1263 H 0 0 0 - -4.0475 0.2362 -5.3561 H 0 0 0 - -4.9114 -1.0397 -4.4650 H 0 0 0 - 0.5071 -1.4782 2.5265 H 0 0 0 - 2.2342 -1.5092 4.2813 H 0 0 0 - 4.3108 1.5535 2.1401 H 0 0 0 - 2.5276 1.4882 0.4424 H 0 0 0 - 5.2423 0.7700 4.1383 H 0 0 0 - 4.0444 0.2870 5.3630 H 0 0 0 - 4.9425 -0.9551 4.4581 H 0 0 0 - 10.2423 7.6699 10.3630 H 0 3 0 - 16.1883 16.6057 16.2810 C 0 0 0 - 16.2071 15.2235 16.2734 C 0 0 0 - 17.4266 14.5646 16.2582 C 0 0 0 - 18.5870 15.3239 16.2513 C 0 0 0 - 18.4898 16.7022 16.2596 C 0 0 0 - 17.3120 17.2954 16.2740 N 0 0 0 - 17.4899 13.0590 16.2500 C 0 0 0 - 15.2423 17.1266 16.2883 H 0 0 0 - 15.2833 14.6641 16.2796 H 0 0 0 - 19.5544 14.8440 16.2398 H 0 0 0 - 19.3888 17.3007 16.2542 H 0 0 0 - 18.5318 12.7391 16.2383 H 0 0 0 - 17.0004 12.6699 17.1429 H 0 0 0 - 16.9831 12.6788 15.3630 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 6 1 0 - 1 13 1 0 - 2 20 1 0 - 3 21 1 0 - 4 22 1 0 - 5 23 1 0 - 6 7 1 0 - 6 11 2 0 - 7 8 2 0 - 7 24 1 0 - 8 9 1 0 - 8 25 1 0 - 9 10 2 0 - 9 12 1 0 - 10 11 1 0 - 10 26 1 0 - 11 27 1 0 - 12 28 1 0 - 12 29 1 0 - 12 30 1 0 - 13 14 1 0 - 13 18 2 0 - 14 15 2 0 - 14 31 1 0 - 15 16 1 0 - 15 32 1 0 - 16 17 2 0 - 16 19 1 0 - 17 18 1 0 - 17 33 1 0 - 18 34 1 0 - 19 35 1 0 - 19 36 1 0 - 19 37 1 0 - 39 40 1 0 - 39 44 2 0 - 39 46 1 0 - 40 41 2 0 - 40 47 1 0 - 41 42 1 0 - 41 45 1 0 - 42 43 2 0 - 42 48 1 0 - 43 44 1 0 - 43 49 1 0 - 45 50 1 0 - 45 51 1 0 - 45 52 1 0 -> -NSC-631480 - -$$$$ -NSC 631997 -ROtclserve09120304393D 0 0.00000 0.00000218951 - - 44 47 0 0 0 0 0 0 0 0999 V2000 - 2.8088 3.3949 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8822 4.0883 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9811 4.3658 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0289 3.9641 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9034 3.2464 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8239 2.9745 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4281 2.0938 -1.1835 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6161 1.7131 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1355 2.1906 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9632 2.8443 1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9675 1.9138 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8813 0.9649 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0981 1.6362 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2054 0.9314 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1831 -0.3942 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0607 -1.0725 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8981 -0.4424 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3742 -1.0902 -0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5363 -0.4165 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5106 0.1484 -0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6425 -1.2076 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3968 -0.6218 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6542 -2.5530 0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5450 -3.2680 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5702 -4.5274 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7563 -5.2319 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9182 -4.6852 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8971 -3.4302 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7125 -2.7227 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3585 -2.7476 -0.8568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7270 3.1816 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6570 4.4220 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8374 4.9145 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1342 4.1943 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6283 0.9899 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8618 2.7386 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0143 1.8128 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1283 2.7151 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3759 -2.0596 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4947 -3.0251 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3368 -4.9553 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7761 -6.2111 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8450 -5.2363 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6961 -1.7437 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 7 8 2 0 0 0 0 - 24 25 2 0 0 0 0 - 12 13 1 0 0 0 0 - 17 21 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 27 2 0 0 0 0 - 9 11 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 5 10 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 16 2 0 0 0 0 - 14 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 12 17 2 0 0 0 0 - 15 18 1 0 0 0 0 - 21 23 1 0 0 0 0 - 23 24 1 0 0 0 0 - 21 22 2 0 0 0 0 - 19 20 3 0 0 0 0 - 18 19 1 0 0 0 0 - 28 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 24 29 1 0 0 0 0 - 5 6 2 0 0 0 0 - 28 30 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 31 1 0 0 0 0 - 2 32 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 34 1 0 0 0 0 - 11 35 1 0 0 0 0 - 11 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 13 38 1 0 0 0 0 - 18 39 1 0 0 0 0 - 23 40 1 0 0 0 0 - 25 41 1 0 0 0 0 - 26 42 1 0 0 0 0 - 27 43 1 0 0 0 0 - 29 44 1 0 0 0 0 -M END -> -NSC-631997 - -$$$$ - - -ISIS- 04130419423D - - 44 47 0 0 0 0 0 0 0 0999 V2000 - 6.4607 1.1677 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6831 1.6211 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8458 0.9941 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8145 -0.0682 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5755 -0.5716 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3992 0.0808 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9119 -0.5754 0.3114 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1690 -1.9321 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5391 -2.2483 1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5174 -1.6108 1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8719 -3.4095 2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6345 -2.6651 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4177 -1.9938 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3104 -2.6986 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3327 -4.0242 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4551 -4.7025 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6177 -4.0724 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1416 -4.7202 -0.3966 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.0145 -4.0465 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9848 -3.4816 -0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8733 -4.8376 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9126 -4.2518 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8616 -6.1830 0.1548 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.0608 -6.8980 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0860 -8.1574 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2721 -8.8619 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4340 -8.3152 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4129 -7.0602 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2283 -6.3527 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8743 -6.3776 -0.8568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5559 1.6511 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7461 2.4589 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8030 1.3705 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7327 -0.5340 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9696 -4.3163 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8112 -3.2112 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0754 -3.5407 3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3875 -0.9149 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1399 -5.6896 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0211 -6.6551 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1790 -8.5853 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2919 -9.8411 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3608 -8.8663 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2119 -5.3737 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 7 8 2 0 0 0 0 - 24 25 2 0 0 0 0 - 12 13 1 0 0 0 0 - 17 21 1 0 0 0 0 - 27 28 1 0 0 0 0 - 26 27 2 0 0 0 0 - 9 11 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 2 0 0 0 0 - 5 10 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 16 2 0 0 0 0 - 14 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 12 17 2 0 0 0 0 - 15 18 1 0 0 0 0 - 21 23 1 0 0 0 0 - 23 24 1 0 0 0 0 - 21 22 2 0 0 0 0 - 19 20 3 0 0 0 0 - 18 19 1 0 0 0 0 - 28 29 2 0 0 0 0 - 25 26 1 0 0 0 0 - 24 29 1 0 0 0 0 - 5 6 2 0 0 0 0 - 28 30 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 31 1 0 0 0 0 - 2 32 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 34 1 0 0 0 0 - 11 35 1 0 0 0 0 - 11 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 13 38 1 0 0 0 0 - 18 39 1 0 0 0 0 - 23 40 1 0 0 0 0 - 25 41 1 0 0 0 0 - 26 42 1 0 0 0 0 - 27 43 1 0 0 0 0 - 29 44 1 0 0 0 0 -M END -> -NSC-631997a - -$$$$ - - ACD/Labs0413041944 - - 30 33 0 0 0 0 0 0 0 0 2 V2000 - 7.7888 -12.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6369 -11.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6369 -10.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7888 -9.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9406 -10.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9406 -11.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0924 -12.0477 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 11.2442 -11.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3960 -12.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5478 -11.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5478 -10.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2442 -8.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2442 -7.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0924 -6.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0924 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2442 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3960 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3960 -6.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5478 -4.7327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6996 -9.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6996 -12.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6996 -13.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5478 -14.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3960 -13.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8514 -14.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8514 -15.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8514 -16.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2442 -10.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0924 -9.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3960 -9.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 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END -> -NSC-637661 - -$$$$ - - -ISIS- 02070510222D - - 35 36 0 0 0 0 0 0 0 0999 V2000 - -2.6387 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7727 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7727 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6387 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5048 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5048 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6387 -11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5048 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5048 -12.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3708 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6387 -7.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - -3.6387 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6387 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1387 -6.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6387 -6.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - -1.7727 -5.5000 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3708 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3708 -14.0000 0.0000 C 0 0 0 0 0 0 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5.3596 -2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7072 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6761 -3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2740 -4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8030 -5.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7980 -6.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9250 -6.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9313 -7.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8107 -8.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6400 -7.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4687 -8.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6654 -11.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1411 -10.0459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0044 -9.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5116 -8.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0105 -7.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3231 -8.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4519 -8.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3212 -10.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9986 -9.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 - -2.4318 0.5991 0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7557 0.3009 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1285 -1.0112 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4392 -1.3031 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3808 -0.2915 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0133 1.0152 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7040 1.3145 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0425 2.1141 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4059 -4.0555 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3392 0.1895 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3288 1.2584 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8831 -0.6837 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2393 1.2778 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3938 -1.8015 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7296 -2.3225 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.4054 -0.5227 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4178 2.3352 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5034 2.2381 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5608 3.0462 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8076 1.8529 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2227 -4.5854 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6354 -3.9333 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4846 -4.6280 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 5 2 0 0 0 0 - 16 21 2 0 0 0 0 - 7 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 11 12 2 0 0 0 0 - 16 17 1 0 0 0 0 - 10 23 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 11 13 1 0 0 0 0 - 15 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 18 19 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 20 2 0 0 0 0 - 20 22 1 0 0 0 0 - 20 21 1 0 0 0 0 - 6 24 1 0 0 0 0 - 6 25 1 0 0 0 0 - 7 26 1 0 0 0 0 - 15 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 18 29 1 0 0 0 0 - 19 30 1 0 0 0 0 - 21 31 1 0 0 0 0 - 22 32 1 0 0 0 0 - 22 33 1 0 0 0 0 - 22 34 1 0 0 0 0 - 23 35 1 0 0 0 0 - 23 36 1 0 0 0 0 - 23 37 1 0 0 0 0 -M END -> -NSC-642020 - -$$$$ -NSC 646793 -ROtclserve09120310032D 0 0.00000 0.00000226601 - - 68 70 0 0 0 0 0 0 0 0999 V2000 - 0.3499 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4499 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4499 0.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5499 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0999 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6499 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6499 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0999 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5499 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 1.2999 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0999 1.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0999 -0.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1999 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7500 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1999 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3499 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3499 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7500 -1.4499 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - -0.1999 -0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1999 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7500 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2999 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2999 -0.8999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8499 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8499 -2.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 -3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 -2.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5000 -3.0999 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -4.0499 -2.5499 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -3.5000 -3.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -1.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -2.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3499 -3.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.5499 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.4499 -3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4499 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5499 -3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5499 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0514 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1662 -0.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1999 1.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1513 0.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1513 0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1999 -0.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0173 -1.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2197 -1.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4486 -2.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 -3.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3513 -1.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 -1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3343 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1427 -3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7570 -3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7570 -1.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1427 -1.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1428 -2.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2427 -3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8570 -3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8571 -2.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8570 -2.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8570 -1.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2428 -1.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 23 24 1 0 0 0 0 - 6 7 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 36 2 3 0 0 0 - 5 6 1 0 0 0 0 - 1 19 1 0 0 0 0 - 22 26 2 0 0 0 0 - 8 18 1 0 0 0 0 - 7 14 2 0 0 0 0 - 2 3 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 11 2 0 0 0 0 - 8 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 17 18 2 0 0 0 0 - 24 25 2 0 0 0 0 - 1 22 1 0 0 0 0 - 9 10 1 0 0 0 0 - 22 23 1 0 0 0 0 - 15 16 2 0 0 0 0 - 9 15 1 0 0 0 0 - 11 12 1 0 0 0 0 - 16 17 1 0 0 0 0 - 19 20 3 0 0 0 0 - 10 13 2 0 0 0 0 - 10 11 1 0 0 0 0 - 27 28 2 0 0 0 0 - 33 34 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 1 0 0 0 0 - 31 32 2 0 0 0 0 - 28 29 1 0 0 0 0 - 27 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 30 33 1 0 0 0 0 - 30 31 1 0 0 0 0 - 36 37 1 0 0 0 0 - 33 35 2 0 0 0 0 - 40 43 1 0 0 0 0 - 37 38 1 0 0 0 0 - 40 42 1 0 0 0 0 - 40 41 1 0 0 0 0 - 38 39 2 0 0 0 0 - 38 41 1 0 0 0 0 - 40 44 1 0 0 0 0 - 1 45 1 0 0 0 0 - 5 46 1 0 0 0 0 - 15 47 1 0 0 0 0 - 16 48 1 0 0 0 0 - 17 49 1 0 0 0 0 - 18 50 1 0 0 0 0 - 23 51 1 0 0 0 0 - 23 52 1 0 0 0 0 - 28 53 1 0 0 0 0 - 29 54 1 0 0 0 0 - 31 55 1 0 0 0 0 - 32 56 1 0 0 0 0 - 37 57 1 0 0 0 0 - 41 58 1 0 0 0 0 - 41 59 1 0 0 0 0 - 42 60 1 0 0 0 0 - 42 61 1 0 0 0 0 - 42 62 1 0 0 0 0 - 43 63 1 0 0 0 0 - 43 64 1 0 0 0 0 - 43 65 1 0 0 0 0 - 44 66 1 0 0 0 0 - 44 67 1 0 0 0 0 - 44 68 1 0 0 0 0 -M CHG 4 21 -1 33 1 34 -1 40 1 -M END -> -NSC-646793 - -$$$$ -NSC 650723 -ROtclserve09120311212D 0 0.00000 0.00000228337 - - 74 79 0 0 0 0 0 0 0 0999 V2000 - -2.3999 0.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0499 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5999 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5000 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5000 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 -0.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.3999 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3999 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2999 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2999 -0.0749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.3999 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7500 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3499 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -0.0749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8999 1.0249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.1999 1.5749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.2999 -1.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4499 -1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1999 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4499 1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5499 2.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0999 2.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6499 2.6749 0.0000 C 0 0 0 0 0 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0 0 0 0 0 0 0 - 2.6877 1.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2835 2.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1684 -1.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4225 -1.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7862 -1.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7861 -2.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8136 -2.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6962 -0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2336 0.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9 10 1 0 0 0 0 - 11 8 1 6 0 0 0 - 32 37 1 1 0 0 0 - 8 9 1 0 0 0 0 - 29 31 1 0 0 0 0 - 21 32 1 0 0 0 0 - 19 20 1 0 0 0 0 - 28 6 1 6 0 0 0 - 17 35 1 1 0 0 0 - 18 29 1 0 0 0 0 - 17 21 1 0 0 0 0 - 9 17 1 0 0 0 0 - 22 32 1 0 0 0 0 - 6 7 1 1 0 0 0 - 29 30 2 0 0 0 0 - 26 22 1 6 0 0 0 - 6 10 1 0 0 0 0 - 24 25 1 0 0 0 0 - 1 2 1 0 0 0 0 - 28 1 1 6 0 0 0 - 5 6 1 0 0 0 0 - 23 33 1 0 0 0 0 - 27 1 1 6 0 0 0 - 4 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 32 23 1 6 0 0 0 - 4 5 1 0 0 0 0 - 23 24 1 1 0 0 0 - 16 36 1 1 0 0 0 - 16 17 1 0 0 0 0 - 16 22 1 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.6991 0.0241 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 - -10.3048 -0.8285 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.9182 1.2044 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 - -9.3125 2.0571 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 - -11.5042 1.7330 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 - -12.1099 0.8803 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 - -13.9910 4.3533 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 - -13.5633 3.4350 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 - -14.1690 2.5824 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14 15 2 0 0 0 0 - 20 21 1 0 0 0 0 - 13 14 1 0 0 0 0 - 12 13 1 0 0 0 0 - 19 23 2 0 0 0 0 - 19 20 1 0 0 0 0 - 18 19 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 14 16 1 0 0 0 0 - 10 11 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 12 1 0 0 0 0 - 34 35 1 0 0 0 0 - 8 9 1 0 0 0 0 - 33 34 1 0 0 0 0 - 6 8 1 0 0 0 0 - 32 33 1 0 0 0 0 - 31 32 1 0 0 0 0 - 21 24 1 0 0 0 0 - 21 22 2 0 0 0 0 - 6 7 2 0 0 0 0 - 22 23 1 0 0 0 0 - 24 25 2 0 0 0 0 - 4 6 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 30 2 0 0 0 0 - 24 28 1 0 0 0 0 - 2 5 1 0 0 0 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0 0 - 8.4827 -0.9780 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9524 -1.2007 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4033 -2.9253 -0.5756 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1447 -2.9002 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 - -9.5039 -0.6126 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 - -10.9491 -0.5182 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 - -11.3405 0.9105 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 - -11.5821 -0.8772 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 - -11.4474 -1.4884 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9817 -0.6924 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7227 0.8859 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.8067 -0.8237 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3837 0.1668 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5609 -1.3006 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4769 0.4091 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0255 1.0578 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1094 -0.6519 2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1730 1.6813 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0129 -1.4094 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5817 4.2671 -0.8443 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0 0 - 15.4113 12.0441 7.5574 C 0 0 0 - 17.6846 11.0514 7.5299 C 0 0 0 - 18.1885 12.3109 7.5315 C 0 0 0 - 17.3583 13.4341 7.5455 C 0 0 0 - 16.0065 13.3239 7.5582 C 0 0 0 - 15.4524 9.7585 7.5447 C 0 0 0 - 11.7049 10.1670 9.0236 N 0 3 0 - 11.5418 11.3518 10.8875 C 0 0 0 - 11.6416 12.0572 12.1055 C 0 0 0 - 10.5583 12.7153 12.5895 C 0 0 0 - 9.3359 12.7170 11.9145 C 0 0 0 - 9.1690 12.0600 10.7391 C 0 0 0 - 10.2534 11.3541 10.1768 C 0 0 0 - 10.4369 10.5989 9.0330 C 0 0 0 - 14.0346 6.9446 10.0665 H 0 0 0 - 11.0339 11.0683 5.0693 H 0 0 0 - 9.6388 6.9181 7.5833 H 0 0 0 - 13.9869 6.9735 5.0181 H 0 0 0 - 18.3488 10.1999 7.5194 H 0 0 0 - 19.2596 12.4487 7.5217 H 0 0 0 - 17.8051 14.4173 7.5463 H 0 0 0 - 15.3893 14.2101 7.5684 H 0 0 0 - 15.7657 8.7250 7.5362 H 0 0 0 - 12.5745 12.0729 12.6494 H 0 0 0 - 10.6437 13.2522 13.5226 H 0 0 0 - 8.5014 13.2550 12.3394 H 0 0 0 - 8.2127 12.0771 10.2376 H 0 0 0 - 9.6902 10.3942 8.2801 H 0 0 0 - 24.2596 19.4173 18.5226 H 0 3 0 - 1 6 1 0 - 1 9 1 0 - 1 10 1 0 - 2 7 1 0 - 2 9 2 0 - 2 11 1 0 - 3 4 1 0 - 3 8 2 0 - 3 12 1 0 - 4 5 2 0 - 4 13 1 0 - 5 6 1 0 - 5 14 1 0 - 6 7 2 0 - 7 8 1 0 - 8 15 1 0 - 16 19 1 0 - 16 39 1 0 - 17 19 1 0 - 17 40 1 0 - 18 20 1 0 - 18 25 1 0 - 19 22 1 0 - 19 23 1 0 - 19 31 1 0 - 19 20 1 0 - 20 30 2 0 - 21 32 1 0 - 21 31 1 0 - 22 41 1 0 - 23 42 1 0 - 24 26 1 0 - 24 25 2 0 - 24 30 1 0 - 25 29 1 0 - 26 27 2 0 - 26 43 1 0 - 27 28 1 0 - 27 44 1 0 - 28 29 2 0 - 28 45 1 0 - 29 46 1 0 - 30 47 1 0 - 31 38 2 0 - 32 33 2 0 - 32 37 1 0 - 33 34 1 0 - 33 48 1 0 - 34 35 2 0 - 34 49 1 0 - 35 36 1 0 - 35 50 1 0 - 36 37 2 0 - 36 51 1 0 - 37 38 1 0 - 38 52 1 0 -> -NSC-666158 - -$$$$ -NSC 666674 -ROtclserve09120316052D 0 0.00000 0.00000235444 - - 53 56 0 0 0 0 0 0 0 0999 V2000 - 0.3499 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 0.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4499 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 -0.3499 0.0000 C 0 0 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0 0 0 0 0 0 0 0 0 0 - 1.3257 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8999 1.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4741 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8757 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6489 -1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2511 -1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2511 -1.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7 17 1 0 0 0 0 - 7 8 1 0 0 0 0 - 24 6 1 6 0 0 0 - 7 25 1 1 0 0 0 - 8 9 1 0 0 0 0 - 11 12 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 10 15 2 0 0 0 0 - 10 11 1 0 0 0 0 - 8 10 1 0 0 0 0 - 26 8 1 6 0 0 0 - 13 14 2 0 0 0 0 - 13 28 1 0 0 0 0 - 12 13 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 27 2 0 0 0 0 - 19 20 2 0 0 0 0 - 19 27 1 0 0 0 0 - 19 22 1 0 0 0 0 - 19 21 1 0 0 0 0 - 28 29 1 0 0 0 0 - 6 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 18 2 0 0 0 0 - 3 4 1 0 0 0 0 - 1 9 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 23 1 1 0 0 0 - 2 6 1 0 0 0 0 - 1 30 1 0 0 0 0 - 1 31 1 0 0 0 0 - 4 32 1 0 0 0 0 - 4 33 1 0 0 0 0 - 5 34 1 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7192 -3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7192 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1093 -2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0693 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4593 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4593 -6.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6693 -6.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6693 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -6.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -7.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4593 -8.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0693 -7.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0693 -7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -6.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6493 -7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6493 -7.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -8.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -9.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6493 -9.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6493 -10.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -10.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -10.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -9.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8593 -5.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4593 -8.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8233 -9.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8233 -10.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6171 -3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6171 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8973 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6273 -3.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0441 -6.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0441 -8.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0441 -9.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0441 -10.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2792 -5.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2792 -7.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1093 -1.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2492 -11.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5452 -5.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8431 -2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9194 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0111 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0111 -4.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3311 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3311 -2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0912 -2.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0912 -1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3012 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3012 -4.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0811 -4.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0811 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8911 -1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8911 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9071 -1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9012 -2.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9012 -3.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9111 -4.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6911 -5.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40 41 2 0 0 0 0 - 26 27 1 0 0 0 0 - 25 39 2 0 0 0 0 - 60 61 1 0 0 0 0 - 25 26 1 0 0 0 0 - 59 74 1 0 0 0 0 - 55 56 2 0 0 0 0 - 42 43 2 0 0 0 0 - 36 37 2 0 0 0 0 - 35 53 1 0 0 0 0 - 24 31 1 0 0 0 0 - 60 75 1 0 0 0 0 - 24 25 1 0 0 0 0 - 22 28 1 0 0 0 0 - 1 2 1 0 0 0 0 - 61 62 2 0 0 0 0 - 61 65 1 0 0 0 0 - 35 36 1 0 0 0 0 - 34 49 1 0 0 0 0 - 21 38 2 0 0 0 0 - 1 8 1 0 0 0 0 - 1 55 1 0 0 0 0 - 15 52 1 0 0 0 0 - 34 35 2 0 0 0 0 - 10 11 2 0 0 0 0 - 21 22 1 0 0 0 0 - 9 40 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 73 1 0 0 0 0 - 14 15 2 0 0 0 0 - 10 15 1 0 0 0 0 - 12 13 2 0 0 0 0 - 6 54 1 0 0 0 0 - 11 45 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 5 42 1 0 0 0 0 - 10 44 1 0 0 0 0 - 33 48 1 0 0 0 0 - 19 51 1 0 0 0 0 - 62 63 1 0 0 0 0 - 16 17 2 0 0 0 0 - 33 34 1 0 0 0 0 - 32 37 1 0 0 0 0 - 17 18 1 0 0 0 0 - 31 32 1 0 0 0 0 - 20 50 1 0 0 0 0 - 32 33 2 0 0 0 0 - 19 27 1 0 0 0 0 - 16 20 1 0 0 0 0 - 19 20 2 0 0 0 0 - 18 27 2 0 0 0 0 - 17 21 1 0 0 0 0 - 18 23 1 0 0 0 0 - 62 73 1 0 0 0 0 - 67 77 1 0 0 0 0 - 67 70 2 0 0 0 0 - 65 66 2 0 0 0 0 - 63 64 2 0 0 0 0 - 64 72 1 0 0 0 0 - 66 76 1 0 0 0 0 - 65 69 1 0 0 0 0 - 66 67 1 0 0 0 0 - 68 70 1 0 0 0 0 - 68 69 2 0 0 0 0 - 71 73 2 0 0 0 0 - 70 78 1 0 0 0 0 - 30 47 1 0 0 0 0 - 59 64 1 0 0 0 0 - 23 28 1 0 0 0 0 - 30 31 2 0 0 0 0 - 59 60 2 0 0 0 0 - 3 57 1 0 0 0 0 - 23 24 2 0 0 0 0 - 13 42 1 0 0 0 0 - 29 46 1 0 0 0 0 - 57 69 1 0 0 0 0 - 2 3 1 0 0 0 0 - 13 14 1 0 0 0 0 - 57 58 2 0 0 0 0 - 12 16 1 0 0 0 0 - 2 4 1 0 0 0 0 - 29 30 1 0 0 0 0 - 37 40 1 0 0 0 0 - 28 29 2 0 0 0 0 -M END -> -NSC-676825a - -$$$$ -683677 -rtcorina 11059622103D -Corina 1.7 0002 26.07.1996 - 81 80 - 1.1503 -3.0945 -0.5879 Co 0 8 0 - 1.0342 -1.3866 -0.4170 O 0 3 0 - 1.1449 -4.8054 -0.7722 O 0 3 0 - 2.3004 -3.2702 0.6731 O 0 3 0 - -0.1427 -3.0008 -1.8790 N 0 0 0 - -0.2299 -3.2615 0.5789 N 0 3 0 - 2.3853 -2.8525 -1.7558 O 0 3 0 - 2.2920 -5.4841 -0.8495 C 0 0 0 - 3.4701 -3.6284 -1.7858 C 0 0 0 - 3.4553 -4.9118 -1.2928 C 0 5 0 - 3.3276 -2.4242 0.7854 C 0 0 0 - 2.1227 -0.6354 -0.2439 C 0 0 0 - 3.2794 -1.1446 0.2974 C 0 5 0 - -1.3723 -3.9055 -0.0908 C 0 0 0 - -0.9429 -4.2335 -1.5436 C 0 0 0 - 0.1913 -4.0862 1.7209 C 0 0 0 - -0.6326 -1.9306 1.0557 C 0 0 0 - 0.8703 -3.1999 2.7670 C 0 0 0 - 1.6851 -4.2374 3.9961 Cl 0 0 0 - -1.8842 -2.0580 1.9266 C 0 0 0 - -2.4000 -0.4216 2.4805 Cl 0 0 0 - 4.7349 -5.7110 -1.2759 C 0 0 0 - 4.5025 -0.2653 0.3858 C 0 0 0 - 4.8082 0.0082 1.7964 N 0 0 0 - 6.1865 0.5143 1.8393 C 0 0 0 - 3.9381 1.1174 2.2095 C 0 0 0 - 2.0634 0.8381 -0.5665 C 0 0 0 - 4.5868 -2.8985 1.4749 C 0 0 0 - 2.3044 -6.9372 -0.4314 C 0 0 0 - 4.7241 -3.1240 -2.4567 C 0 0 0 - 5.1883 -5.9387 -2.6545 N 0 0 0 - 6.5918 -6.3646 -2.5724 C 0 0 0 - 4.4277 -7.0872 -3.1648 C 0 0 0 - 0.3181 -3.1991 -2.7545 H 0 0 0 - -1.6337 -4.8245 0.4289 H 0 0 0 - -2.2207 -3.2240 -0.1070 H 0 0 0 - -1.8044 -4.3112 -2.1882 H 0 0 0 - -0.3131 -5.1094 -1.5663 H 0 0 0 - -0.6812 -4.5670 2.1632 H 0 0 0 - 0.8923 -4.8481 1.3800 H 0 0 0 - 0.1758 -1.4950 1.6429 H 0 0 0 - -0.8481 -1.2885 0.2016 H 0 0 0 - 1.6101 -2.5646 2.2800 H 0 0 0 - 0.1218 -2.5766 3.2563 H 0 0 0 - -2.6858 -2.5145 1.3460 H 0 0 0 - -1.6622 -2.6815 2.7926 H 0 0 0 - 5.4998 -5.1607 -0.7281 H 0 0 0 - 4.5580 -6.6699 -0.7886 H 0 0 0 - 5.3488 -0.7723 -0.0776 H 0 0 0 - 4.3130 0.6741 -0.1336 H 0 0 0 - 6.4614 0.7330 2.8711 H 0 0 0 - 6.8629 -0.2388 1.4349 H 0 0 0 - 6.2582 1.4243 1.2436 H 0 0 0 - 4.0782 1.3125 3.2727 H 0 0 0 - 4.1931 2.0108 1.6395 H 0 0 0 - 2.8976 0.8519 2.0228 H 0 0 0 - 3.0522 1.2783 -0.4373 H 0 0 0 - 1.7384 0.9713 -1.5983 H 0 0 0 - 1.3570 1.3285 0.1032 H 0 0 0 - 5.3220 -2.0938 1.4826 H 0 0 0 - 4.3532 -3.1871 2.4997 H 0 0 0 - 4.9930 -3.7567 0.9394 H 0 0 0 - 3.3229 -7.3217 -0.4840 H 0 0 0 - 1.9355 -7.0243 0.5906 H 0 0 0 - 1.6636 -7.5129 -1.0993 H 0 0 0 - 5.5188 -3.8614 -2.3430 H 0 0 0 - 4.5287 -2.9611 -3.5166 H 0 0 0 - 5.0307 -2.1853 -1.9953 H 0 0 0 - 6.6597 -7.2807 -1.9856 H 0 0 0 - 6.9755 -6.5469 -3.5762 H 0 0 0 - 7.1815 -5.5824 -2.0945 H 0 0 0 - 4.7974 -7.3572 -4.1540 H 0 0 0 - 4.5493 -7.9331 -2.4881 H 0 0 0 - 3.3722 -6.8236 -3.2308 H 0 0 0 - 12.9583 7.0108 10.0933 O 0 0 0 - 12.9398 8.3742 10.1008 Cl 0 0 0 - 14.2190 8.8462 10.0911 O 0 0 0 - 12.2803 8.8259 8.9961 O 0 0 0 - 12.1815 8.8967 11.4336 O 0 5 0 - 19.2190 13.8967 16.4336 H 0 3 0 - 24.2190 18.8967 21.4336 H 0 3 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 1 6 1 0 - 1 7 1 0 - 2 12 2 0 - 3 8 2 0 - 4 11 2 0 - 5 15 1 0 - 5 34 1 0 - 6 14 1 0 - 6 16 1 0 - 6 17 1 0 - 7 9 2 0 - 8 10 1 0 - 8 29 1 0 - 9 30 1 0 - 9 10 1 0 - 10 22 1 0 - 11 13 1 0 - 11 28 1 0 - 12 27 1 0 - 12 13 1 0 - 13 23 1 0 - 14 15 1 0 - 14 35 1 0 - 14 36 1 0 - 15 37 1 0 - 15 38 1 0 - 16 18 1 0 - 16 39 1 0 - 16 40 1 0 - 17 20 1 0 - 17 41 1 0 - 17 42 1 0 - 18 19 1 0 - 18 43 1 0 - 18 44 1 0 - 20 21 1 0 - 20 45 1 0 - 20 46 1 0 - 22 31 1 0 - 22 47 1 0 - 22 48 1 0 - 23 24 1 0 - 23 49 1 0 - 23 50 1 0 - 24 25 1 0 - 24 26 1 0 - 25 51 1 0 - 25 52 1 0 - 25 53 1 0 - 26 54 1 0 - 26 55 1 0 - 26 56 1 0 - 27 57 1 0 - 27 58 1 0 - 27 59 1 0 - 28 60 1 0 - 28 61 1 0 - 28 62 1 0 - 29 63 1 0 - 29 64 1 0 - 29 65 1 0 - 30 66 1 0 - 30 67 1 0 - 30 68 1 0 - 31 32 1 0 - 31 33 1 0 - 32 69 1 0 - 32 70 1 0 - 32 71 1 0 - 33 72 1 0 - 33 73 1 0 - 33 74 1 0 - 75 76 2 0 - 76 77 2 0 - 76 78 2 0 - 76 79 1 0 -> -NSC-683677 - -$$$$ - - -ISIS- 11190318452D - -161168 0 0 0 0 0 0 0 0999 V2000 - -0.0692 -6.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0919 -5.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4939 -2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6031 -11.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5761 -0.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0351 -13.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4379 -0.2222 0.0000 O 0 0 0 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0 0 3 0 0 0 0 0 0 0 0 0 - -0.8123 -8.8266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2807 -9.9748 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.8567 -5.9199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.9718 -6.9711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.7830 -7.4520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.5867 -8.7981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.1300 -9.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5381 -13.1670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7727 -13.4198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4900 -12.6142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.3486 -11.8939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7588 -12.0305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.0635 -12.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6211 -12.6297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.6192 -11.6144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.4007 -13.2006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2915 -13.3441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.1768 -11.7438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4457 -11.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 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-2.0787 -14.2521 5.5508 C 0 0 0 - -1.2980 -14.7194 6.7012 C 0 0 0 - -1.8397 -15.8265 7.4946 C 0 0 0 - -3.0756 -16.3937 7.1269 C 0 0 0 - -0.1397 -14.1599 7.0140 N 0 0 0 - 0.5739 -14.5790 8.0558 C 0 0 0 - 0.0957 -15.6812 8.8953 C 0 0 0 - -1.1226 -16.2981 8.5978 C 0 0 0 - 1.8069 -13.9754 8.3790 C 0 0 0 - 2.5150 -14.4235 9.4480 C 0 0 0 - 2.0581 -15.4722 10.2453 C 0 0 0 - 0.8794 -16.0978 9.9903 C 0 0 0 - -1.5914 -13.1439 4.7114 C 0 0 0 - -0.5315 -12.6060 4.9696 O 0 0 0 - -1.8353 -11.6239 2.8226 C 0 0 0 - -2.8425 -11.3503 1.7039 C 0 0 0 - -2.3363 -10.1994 0.8322 C 0 0 0 - -3.3034 -9.9367 -0.2419 N 0 0 0 - -2.3199 -12.7260 3.6573 N 0 0 0 - -2.8158 -8.3674 -1.0094 Co 0 8 0 - -2.3130 -6.7489 -1.8010 C 0 5 0 - -4.5989 -8.0359 -1.4648 C 0 5 0 - -1.0327 -8.6986 -0.5539 C 0 5 0 - -3.0740 -7.5038 0.6296 C 0 5 0 - -3.4890 -10.3453 -2.5957 C 0 0 0 - -3.1320 -11.0114 -1.2434 C 0 0 0 - -1.6184 -6.0804 -1.2850 N 0 0 0 - -0.3524 -9.1358 -1.2901 N 0 0 0 - -2.3316 -6.7879 0.9933 N 0 0 0 - -4.8390 -7.5426 -2.4108 N 0 0 0 - -2.5568 -9.1811 -2.6154 N 0 0 0 - -4.7051 -16.3739 5.7960 H 0 0 0 - -3.8686 -14.5406 4.4249 H 0 0 0 - -3.4839 -17.2098 7.7046 H 0 0 0 - -1.4977 -17.1120 9.2005 H 0 0 0 - 2.1863 -13.1612 7.7794 H 0 0 0 - 3.4582 -13.9547 9.6868 H 0 0 0 - 2.6553 -15.7948 11.0854 H 0 0 0 - 0.5457 -16.9082 10.6214 H 0 0 0 - -0.8731 -11.8938 2.3873 H 0 0 0 - -1.7192 -10.7290 3.4339 H 0 0 0 - -2.9585 -12.2453 1.0926 H 0 0 0 - -3.8047 -11.0805 2.1393 H 0 0 0 - -2.2203 -9.3044 1.4435 H 0 0 0 - -1.3742 -10.4693 0.3968 H 0 0 0 - -3.1652 -13.1550 3.4514 H 0 0 0 - -2.7088 -6.4747 -2.7677 H 0 0 0 - -5.3917 -8.3315 -0.7935 H 0 0 0 - -0.6746 -8.4581 0.4362 H 0 0 0 - -3.9562 -7.7121 1.2167 H 0 0 0 - -3.2831 -11.0166 -3.4215 H 0 0 0 - -4.5204 -10.0119 -2.6000 H 0 0 0 - -2.1018 -11.3579 -1.2518 H 0 0 0 - -3.8118 -11.8334 -1.0344 H 0 0 0 - -2.8969 -8.5447 -3.3207 H 0 0 0 - 8.4582 -1.0804 16.0854 H 0 3 0 - 1 2 1 0 - 1 6 2 0 - 1 34 1 0 - 2 3 2 0 - 2 35 1 0 - 3 4 1 0 - 3 15 1 0 - 4 5 2 0 - 4 7 1 0 - 5 10 1 0 - 5 6 1 0 - 6 36 1 0 - 7 8 2 0 - 8 9 1 0 - 8 11 1 0 - 9 14 1 0 - 9 10 2 0 - 10 37 1 0 - 11 12 2 0 - 11 38 1 0 - 12 13 1 0 - 12 39 1 0 - 13 14 2 0 - 13 40 1 0 - 14 41 1 0 - 15 16 2 0 - 15 21 1 0 - 17 18 1 0 - 17 21 1 0 - 17 42 1 0 - 17 43 1 0 - 18 19 1 0 - 18 44 1 0 - 18 45 1 0 - 19 20 1 0 - 19 46 1 0 - 19 47 1 0 - 20 22 1 0 - 20 28 1 0 - 21 48 1 0 - 22 23 1 0 - 22 24 1 0 - 22 25 1 0 - 22 26 1 0 - 22 33 1 0 - 23 29 3 0 - 23 49 1 0 - 24 32 3 0 - 24 50 1 0 - 25 30 3 0 - 25 51 1 0 - 26 31 3 0 - 26 52 1 0 - 27 28 1 0 - 27 33 1 0 - 27 53 1 0 - 27 54 1 0 - 28 55 1 0 - 28 56 1 0 - 33 57 1 0 -> -NSC-687936 - -$$$$ -695782 -crcorina 07259716153D -Corina 1.7 0002 26.07.1996 - 29 28 - -0.0257 2.0410 0.0133 Pt 0 6 0 - 0.0021 -0.0041 0.0020 O 0 3 0 - 2.1419 2.9743 -0.0024 Cl 0 5 0 - -1.3888 2.9357 -1.6929 Cl 0 5 0 - -0.9479 2.1436 1.9411 N 0 0 0 - -1.5499 0.7277 1.7913 C 0 0 0 - -0.4184 -0.1930 1.3208 C 0 0 0 - 0.0766 -1.0265 2.0420 O 0 0 0 - -2.0886 0.2448 3.1395 C 0 0 0 - -3.1745 1.2053 3.6284 C 0 0 0 - -3.7131 0.7224 4.9766 C 0 0 0 - -4.7990 1.6829 5.4656 C 0 0 0 - -5.3162 1.2193 6.7600 N 0 0 0 - 0.2319 -0.6365 -0.6925 H 0 0 0 - 3.4002 3.5161 -0.0115 H 0 0 0 - -2.1801 3.4551 -2.6833 H 0 0 0 - -1.7146 2.7946 1.8615 H 0 0 0 - -2.3527 0.7414 1.0541 H 0 0 0 - -2.5111 -0.7535 3.0254 H 0 0 0 - -1.2763 0.2147 3.8656 H 0 0 0 - -2.7520 2.2036 3.7425 H 0 0 0 - -3.9868 1.2353 2.9023 H 0 0 0 - -4.1356 -0.2759 4.8626 H 0 0 0 - -2.9008 0.6924 5.7028 H 0 0 0 - -4.3766 2.6812 5.5796 H 0 0 0 - -5.6114 1.7130 4.7394 H 0 0 0 - -6.0255 1.8792 7.0420 H 0 0 0 - -5.7870 0.3437 6.5873 H 0 0 0 - 8.4002 8.5161 12.0420 H 0 3 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 5 1 0 - 2 7 1 0 - 2 14 1 0 - 3 15 1 0 - 4 16 1 0 - 5 6 1 0 - 5 17 1 0 - 6 9 1 0 - 6 7 1 0 - 6 18 1 0 - 7 8 2 0 - 9 10 1 0 - 9 19 1 0 - 9 20 1 0 - 10 11 1 0 - 10 21 1 0 - 10 22 1 0 - 11 12 1 0 - 11 23 1 0 - 11 24 1 0 - 12 13 1 0 - 12 25 1 0 - 12 26 1 0 - 13 27 1 0 - 13 28 1 0 -> -NSC-695782 - -$$$$ - - -ISIS- 07280310303D - - 41 49 0 0 0 0 0 0 0 0999 V2000 - 3.5927 -3.3971 0.9559 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8474 -4.3294 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5218 -5.5920 0.7246 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.7685 -6.3491 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2549 -5.9779 -1.2326 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5263 -4.7190 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3218 -3.9733 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5488 -2.7484 -1.3782 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8867 -2.7428 -2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2851 -3.9106 -2.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7201 -0.2910 -0.9978 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7080 0.5328 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3510 1.7329 -1.2148 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.3101 2.3872 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5140 1.9637 0.2531 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7962 0.7614 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8946 0.1201 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1029 -1.0597 0.9413 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1360 -1.1330 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3655 -0.0555 1.8043 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7332 -1.8359 0.0006 Ru 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8610 -1.1116 1.2562 O 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1536 -1.3660 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4157 -2.0688 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6424 -2.4637 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6853 -2.0908 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4636 -1.4002 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2741 -1.0314 1.6808 N 0 5 0 0 0 0 0 0 0 0 0 0 - 5.4152 -2.4959 -0.9231 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.0300 -3.1422 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3400 -3.1247 -1.7479 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9978 -6.3420 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5418 -7.3537 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4590 -6.6893 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8488 -1.9088 -3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1195 2.6153 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0727 3.3389 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2315 2.4986 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0035 -1.9520 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3357 -1.1046 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3755 -3.7104 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 21 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 32 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 33 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 34 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 21 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 35 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 21 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 36 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 37 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 38 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 21 1 0 0 0 0 - 19 20 2 0 0 0 0 - 19 39 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 29 1 0 0 0 0 - 22 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 23 28 1 0 0 0 0 - 24 25 2 0 0 0 0 - 24 29 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 31 1 0 0 0 0 - 26 27 2 0 0 0 0 - 27 28 1 0 0 0 0 - 27 40 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 30 41 1 0 0 0 0 -M CHG 7 1 1 3 1 11 1 13 1 21 -4 22 1 28 -1 -M END -> -NSC-71322 - -$$$$ - - ACD/Labs1120032004 - - 48 50 0 0 0 0 0 0 0 0 1 V2000 - 25.5029 -16.0297 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5591 -17.9633 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.2390 -18.8692 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8746 -17.8633 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8254 -15.9412 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1521 -15.0235 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3898 -16.0290 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3341 -17.9630 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6557 -18.8692 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0242 -17.8634 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0679 -15.9409 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7430 -15.0229 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4463 -10.4804 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7854 -9.4866 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8503 -7.5662 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4472 -6.6823 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0437 -7.5658 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1077 -9.4871 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9872 -10.4647 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9055 -10.4653 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3386 -9.5875 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5533 -9.5864 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2320 -13.2571 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6607 -13.2576 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7097 -15.0539 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1833 -15.0537 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6047 -14.8578 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1666 -12.7848 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6367 -15.4165 2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1498 -13.6372 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.3014 -20.9544 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3278 -21.7157 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1065 -22.5443 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.2315 -21.7039 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2917 -14.8573 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7316 -12.7841 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0800 -14.2961 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2567 -15.4083 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6023 -20.9548 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5664 -21.7160 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9720 -22.3490 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4847 -21.5680 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0697 -6.4724 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8247 -6.4717 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9366 -12.3299 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9565 -12.3303 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5274 -18.7621 0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3748 -18.7626 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 1 25 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 31 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 47 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 27 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 12 1 0 0 0 0 - 7 26 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 39 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 48 1 0 0 0 0 - 11 12 2 0 0 0 0 - 11 35 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 16 2 0 0 0 0 - 15 43 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 17 44 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 22 2 0 0 0 0 - 19 45 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 46 1 0 0 0 0 - 23 26 2 0 0 0 0 - 23 45 1 0 0 0 0 - 24 25 2 0 0 0 0 - 24 46 1 0 0 0 0 - 27 28 1 0 0 0 0 - 27 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 1 0 0 0 0 - 39 42 1 0 0 0 0 -M END -> -NSC-721459a - -$$$$ -#7291/7414 -rtcorina 11059618363D -Corina 1.7 0002 26.07.1996 - 27 27 - -0.0187 1.5258 0.0104 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - 1.4167 2.0553 -0.0004 C 0 0 0 - -0.7587 2.0326 -1.2291 C 0 0 0 - 0.7421 -0.5109 1.2415 C 0 0 0 - -0.7819 3.4720 -1.2275 O 0 0 0 - -0.0703 1.6008 -2.4174 O 0 0 0 - -1.9038 3.8271 -2.0592 C 0 0 0 - -1.0680 1.6295 -3.4567 C 0 0 0 - -1.3810 4.0407 -3.4664 C 0 0 0 - -0.9774 2.9794 -4.1414 C 0 0 0 - -0.5289 1.8773 0.9072 H 0 0 0 - -1.0205 -0.3814 0.0098 H 0 0 0 - 0.5123 -0.3556 -0.8948 H 0 0 0 - 1.4019 3.1452 0.0056 H 0 0 0 - 1.9439 1.6943 0.8826 H 0 0 0 - 1.9269 1.7038 -0.8972 H 0 0 0 - -1.7784 1.6476 -1.2325 H 0 0 0 - 0.2319 -0.1594 2.1383 H 0 0 0 - 0.7568 -1.6008 1.2356 H 0 0 0 - 1.7647 -0.1336 1.2338 H 0 0 0 - -2.6369 3.0205 -2.0554 H 0 0 0 - -2.3611 4.7455 -1.6911 H 0 0 0 - -0.8740 0.8353 -4.1776 H 0 0 0 - -2.0591 1.5012 -3.0216 H 0 0 0 - -1.3397 5.0280 -3.9023 H 0 0 0 - -0.5952 3.0702 -5.1474 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 12 1 0 - 2 5 1 0 - 2 13 1 0 - 2 14 1 0 - 3 15 1 0 - 3 16 1 0 - 3 17 1 0 - 4 6 1 0 - 4 7 1 0 - 4 18 1 0 - 5 19 1 0 - 5 20 1 0 - 5 21 1 0 - 6 8 1 0 - 7 9 1 0 - 8 10 1 0 - 8 22 1 0 - 8 23 1 0 - 9 11 1 0 - 9 24 1 0 - 9 25 1 0 - 10 11 2 0 - 10 26 1 0 - 11 27 1 0 -> -NSC-7414 - -$$$$ - - -ISIS- 08100213053D - - 77 77 0 0 0 0 0 0 0 0999 V2000 - 1.9313 -10.3325 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0229 -11.3666 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8667 -9.1155 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3754 -10.5799 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0213 -13.2359 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7819 -9.5530 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6578 -12.5825 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9038 -10.5187 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6097 -13.4955 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5602 -11.9949 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0816 -12.3664 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7938 2.1008 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.8854 1.0667 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7292 3.3178 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4871 1.8534 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.8838 -0.8026 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0806 2.8803 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2047 -0.1492 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9587 1.9146 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2528 -1.0622 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3773 1.1218 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7809 0.0669 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0438 -10.8534 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.1354 -11.8874 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9792 -9.6364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7371 -11.1007 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.1338 -13.7567 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3306 -10.0738 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4547 -13.1034 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2087 -11.0396 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5028 -14.0163 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4857 -12.4657 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0309 -12.8873 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0563 -15.8950 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.1479 -16.9291 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9917 -14.6780 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2504 -16.1424 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.1463 -18.7984 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6569 -15.1155 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5328 -18.1450 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7788 -16.0812 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4847 -19.0580 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4352 -17.5574 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9566 -17.9289 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1688 -16.4159 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.2604 -17.4499 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1042 -15.1989 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8621 -16.6632 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.2588 -19.3192 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4556 -15.6363 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5797 -18.6659 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3337 -16.6021 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6278 -19.5788 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6107 -18.0282 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1559 -18.4498 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8646 -4.6575 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.9563 -5.6916 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8000 -3.4405 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4420 -4.9049 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.9546 -7.5609 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8486 -3.8780 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7245 -6.9075 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9705 -4.8437 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6763 -7.8205 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5518 -5.6365 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1482 -6.6914 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6688 -4.0534 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.7604 -5.0874 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6042 -2.8364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3621 -4.3007 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.7588 -6.9567 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9556 -3.2738 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0797 -6.3034 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8337 -4.2396 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1278 -7.2163 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2523 -5.0324 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6559 -6.0873 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 1 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 12 13 1 1 0 0 0 - 14 12 1 1 0 0 0 - 12 15 1 0 0 0 0 - 13 16 1 0 0 0 0 - 34 35 1 1 0 0 0 - 34 36 1 1 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 39 37 1 1 0 0 0 - 37 40 1 1 0 0 0 - 39 41 1 0 0 0 0 - 40 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 43 44 2 0 0 0 0 - 15 17 1 1 0 0 0 - 15 18 1 1 0 0 0 - 17 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 21 22 2 0 0 0 0 - 4 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 6 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 45 46 1 1 0 0 0 - 47 45 1 1 0 0 0 - 45 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 48 1 1 0 0 0 - 48 51 1 1 0 0 0 - 50 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 54 55 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 2 0 0 0 0 - 23 24 1 1 0 0 0 - 25 23 1 1 0 0 0 - 23 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 56 57 1 1 0 0 0 - 56 58 1 1 0 0 0 - 56 59 1 0 0 0 0 - 57 60 1 0 0 0 0 - 61 59 1 1 0 0 0 - 59 62 1 1 0 0 0 - 61 63 1 0 0 0 0 - 62 64 1 0 0 0 0 - 63 65 1 0 0 0 0 - 64 66 1 0 0 0 0 - 65 66 2 0 0 0 0 - 26 28 1 1 0 0 0 - 26 29 1 1 0 0 0 - 28 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 32 33 2 0 0 0 0 - 1 2 1 1 0 0 0 - 67 68 1 1 0 0 0 - 69 67 1 1 0 0 0 - 67 70 1 0 0 0 0 - 68 71 1 0 0 0 0 - 72 70 1 1 0 0 0 - 70 73 1 1 0 0 0 - 72 74 1 0 0 0 0 - 73 75 1 0 0 0 0 - 74 76 1 0 0 0 0 - 75 77 1 0 0 0 0 - 76 77 2 0 0 0 0 -M END -> -NSC-7414a-1 - -$$$$ - - -ISIS- 08100217162D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - -1.1292 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1333 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1333 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1375 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8375 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9917 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2417 -0.6542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.3000 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8583 0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2042 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 4 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 5 1 1 0 0 0 - 7 6 1 1 0 0 0 - 2 4 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 1 0 0 0 - 5 3 1 0 0 0 0 - 8 10 1 1 0 0 0 - 1 3 1 0 0 0 0 - 11 10 1 0 0 0 0 -M END -> -NSC-7414a - -$$$$ - - -ISIS- 08100212523D - - 88 88 0 0 0 0 0 0 0 0999 V2000 - 1.9896 1.4966 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0813 0.4626 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9250 2.7136 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3170 1.2493 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0796 -1.4067 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7236 2.2762 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5995 -0.7534 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8455 1.3104 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5513 -1.6663 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4268 0.5176 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0232 -0.5373 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9313 -10.3325 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0229 -11.3666 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8667 -9.1155 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3754 -10.5799 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.0213 -13.2359 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7819 -9.5530 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6578 -12.5825 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9038 -10.5187 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6097 -13.4955 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5602 -11.9949 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0816 -12.3664 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7938 2.1008 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.8854 1.0667 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7292 3.3178 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4871 1.8534 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.8838 -0.8026 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0806 2.8803 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2047 -0.1492 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9587 1.9146 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2528 -1.0622 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3773 1.1218 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7809 0.0669 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0438 -10.8534 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.1354 -11.8874 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9792 -9.6364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7371 -11.1007 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.1338 -13.7567 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3306 -10.0738 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4547 -13.1034 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2087 -11.0396 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5028 -14.0163 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4857 -12.4657 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0309 -12.8873 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0563 -15.8950 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.1479 -16.9291 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9917 -14.6780 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2504 -16.1424 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.1463 -18.7984 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6569 -15.1155 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5328 -18.1450 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7788 -16.0812 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4847 -19.0580 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4352 -17.5574 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9566 -17.9289 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1688 -16.4159 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.2604 -17.4499 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1042 -15.1989 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8621 -16.6632 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.2588 -19.3192 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4556 -15.6363 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5797 -18.6659 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3337 -16.6021 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6278 -19.5788 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6107 -18.0282 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1559 -18.4498 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8646 -4.6575 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.9563 -5.6916 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8000 -3.4405 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4420 -4.9049 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.9546 -7.5609 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8486 -3.8780 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7245 -6.9075 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9705 -4.8437 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6763 -7.8205 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5518 -5.6365 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1482 -6.6914 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6688 -4.0534 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.7604 -5.0874 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6042 -2.8364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3621 -4.3007 -1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.7588 -6.9567 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9556 -3.2738 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0797 -6.3034 -2.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8337 -4.2396 -2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1278 -7.2163 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2523 -5.0324 -3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6559 -6.0873 -4.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35 38 1 0 0 0 0 - 37 39 1 1 0 0 0 - 37 40 1 1 0 0 0 - 39 41 1 0 0 0 0 - 40 42 1 0 0 0 0 - 41 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 43 44 2 0 0 0 0 - 13 16 1 0 0 0 0 - 15 17 1 1 0 0 0 - 15 18 1 1 0 0 0 - 17 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 21 22 2 0 0 0 0 - 2 5 1 0 0 0 0 - 4 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 45 46 1 1 0 0 0 - 45 47 1 1 0 0 0 - 45 48 1 0 0 0 0 - 46 49 1 0 0 0 0 - 50 48 1 1 0 0 0 - 48 51 1 1 0 0 0 - 50 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 54 55 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 11 2 0 0 0 0 - 23 24 1 1 0 0 0 - 25 23 1 1 0 0 0 - 23 26 1 0 0 0 0 - 56 57 1 1 0 0 0 - 58 56 1 1 0 0 0 - 56 59 1 0 0 0 0 - 57 60 1 0 0 0 0 - 61 59 1 1 0 0 0 - 59 62 1 1 0 0 0 - 61 63 1 0 0 0 0 - 62 64 1 0 0 0 0 - 63 65 1 0 0 0 0 - 64 66 1 0 0 0 0 - 65 66 2 0 0 0 0 - 24 27 1 0 0 0 0 - 26 28 1 1 0 0 0 - 26 29 1 1 0 0 0 - 28 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 32 33 2 0 0 0 0 - 67 68 1 1 0 0 0 - 67 69 1 1 0 0 0 - 67 70 1 0 0 0 0 - 68 71 1 0 0 0 0 - 72 70 1 1 0 0 0 - 70 73 1 1 0 0 0 - 72 74 1 0 0 0 0 - 73 75 1 0 0 0 0 - 74 76 1 0 0 0 0 - 75 77 1 0 0 0 0 - 76 77 2 0 0 0 0 - 1 2 1 1 0 0 0 - 1 3 1 1 0 0 0 - 1 4 1 0 0 0 0 - 12 13 1 1 0 0 0 - 12 14 1 1 0 0 0 - 12 15 1 0 0 0 0 - 34 35 1 1 0 0 0 - 36 34 1 1 0 0 0 - 34 37 1 0 0 0 0 - 78 79 1 1 0 0 0 - 80 78 1 1 0 0 0 - 78 81 1 0 0 0 0 - 79 82 1 0 0 0 0 - 83 81 1 1 0 0 0 - 81 84 1 1 0 0 0 - 83 85 1 0 0 0 0 - 84 86 1 0 0 0 0 - 85 87 1 0 0 0 0 - 86 88 1 0 0 0 0 - 87 88 2 0 0 0 0 -M END -> -NSC-7414all - -$$$$ -743 -rtcorina 08199617243D -Corina 1.7 0002 26.07.1996 - 17 18 - -0.0167 1.3794 0.0096 N 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - -1.1964 -0.7383 0.0095 C 0 0 0 - 1.1531 -0.6669 -0.0181 N 0 0 0 - -1.1182 -2.1408 0.0013 C 0 0 0 - -2.5122 -0.4115 0.0238 N 0 0 0 - 1.1807 -1.9934 -0.0254 C 0 0 0 - 0.0767 -2.7228 -0.0132 N 0 0 0 - -2.4137 -2.5923 0.0112 N 0 0 0 - -3.2281 -1.4977 0.0248 C 0 0 0 - 2.4072 -2.6368 -0.0470 N 0 0 0 - 0.9457 1.6825 0.0021 H 0 0 0 - -0.4187 1.6688 -0.8694 H 0 0 0 - -2.6984 -3.5196 0.0087 H 0 0 0 - -4.3076 -1.5284 0.0349 H 0 0 0 - 3.1128 -1.9156 -0.0536 H 0 0 0 - 2.4960 -3.1212 0.8337 H 0 0 0 - 1 2 1 0 - 1 12 1 0 - 1 13 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 6 1 0 - 4 7 2 0 - 5 8 2 0 - 5 9 1 0 - 6 10 2 0 - 7 11 1 0 - 7 8 1 0 - 9 10 1 0 - 9 14 1 0 - 10 15 1 0 - 11 16 1 0 - 11 17 1 0 -> -NSC-743 - -$$$$ -7432 -ROtclserve11150008222D 0 0.00000 0.00000 61673 - - 53 54 0 0 0 0 0 0 0 0 1 V2000 - 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -2.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3660 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3660 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1121 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6350 5.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4081 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5611 5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5200 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1215 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6350 5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7881 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5611 5.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8291 -5.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0560 -5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9030 -5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9441 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3426 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8291 -5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6760 -5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9030 -5.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3894 -3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7879 -4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7321 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3521 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7321 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 5 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 6 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 3 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 13 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 15 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 16 22 1 0 0 0 0 - 3 23 1 0 0 0 0 - 2 24 1 0 0 0 0 - 2 25 1 0 0 0 0 - 4 26 1 0 0 0 0 - 4 27 1 0 0 0 0 - 4 28 1 0 0 0 0 - 7 29 1 0 0 0 0 - 7 30 1 0 0 0 0 - 7 31 1 0 0 0 0 - 9 32 1 0 0 0 0 - 9 33 1 0 0 0 0 - 10 34 1 0 0 0 0 - 10 35 1 0 0 0 0 - 10 36 1 0 0 0 0 - 11 37 1 0 0 0 0 - 11 38 1 0 0 0 0 - 14 39 1 0 0 0 0 - 14 40 1 0 0 0 0 - 17 41 1 0 0 0 0 - 17 42 1 0 0 0 0 - 17 43 1 0 0 0 0 - 19 44 1 0 0 0 0 - 19 45 1 0 0 0 0 - 20 46 1 0 0 0 0 - 20 47 1 0 0 0 0 - 20 48 1 0 0 0 0 - 21 49 1 0 0 0 0 - 21 50 1 0 0 0 0 - 23 51 1 0 0 0 0 - 23 52 1 0 0 0 0 - 23 53 1 0 0 0 0 -M END -> -NSC-7432 - -$$$$ - - -ISIS- 09100318032D - - 23 24 0 0 0 0 0 0 0 0999 V2000 - 6.8439 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9779 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9779 -6.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9779 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9779 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8439 -3.6125 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3439 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8439 -1.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9779 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3439 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7099 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7099 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1118 -7.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9779 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9779 -9.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1118 -8.6125 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6118 -11.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1118 -10.6125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9779 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6118 -11.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2458 -10.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2458 -9.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9779 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 5 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 6 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 3 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 13 16 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 15 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 16 22 1 0 0 0 0 - 3 23 1 0 0 0 0 -M END -> -NSC-7432a - -$$$$ -NSC 75871 -ROtclserve09090306413D 0 0.00000 0.00000 61403 - - 27 26 0 0 0 0 0 0 0 0999 V2000 - -0.2228 1.2032 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9351 0.2031 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0718 -0.7542 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4801 -0.9467 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2554 -2.0834 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5180 0.3982 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2961 -0.1813 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3519 -1.1616 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4781 1.3638 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0326 1.0425 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1394 -0.3401 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0937 1.0616 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0289 -0.4099 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2050 0.9206 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6092 -0.7037 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7853 0.6268 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9062 -1.5745 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0388 -0.6392 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8627 -1.9697 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7703 2.1885 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4232 1.5114 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7452 0.4916 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3140 -0.9517 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7921 -0.9473 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7464 0.4544 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6605 1.4486 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6994 1.8933 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 9 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 2 10 1 0 0 0 0 - 1 10 2 0 0 0 0 - 2 4 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 8 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 10 21 1 0 0 0 0 - 11 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 11 24 1 0 0 0 0 - 12 25 1 0 0 0 0 - 12 26 1 0 0 0 0 - 12 27 1 0 0 0 0 -M END -> -NSC-75871 - -$$$$ -NSC 78017 -ROtclserve09090307113D 0 0.00000 0.00000 63019 - - 29 30 0 0 0 0 0 0 0 0999 V2000 - -8.7336 -0.2628 -0.1085 I 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0383 1.2960 0.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1910 1.1277 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4246 2.4857 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6569 2.3574 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0835 1.0273 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2976 0.2817 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0492 0.3765 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3696 0.8722 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4731 0.1042 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1900 -0.9680 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3905 -1.0749 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5034 -1.2238 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3124 -1.6705 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4955 -1.7709 -0.1696 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.5836 -3.1743 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5980 3.7456 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2198 3.1314 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3270 1.9051 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3176 0.5282 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3838 -1.4575 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3795 -1.8197 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3821 -2.7054 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0161 -3.2339 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5861 -3.6135 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2143 -3.7197 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9875 3.7670 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9509 3.7680 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2577 4.6132 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 2 8 1 0 0 0 0 - 15 16 1 0 0 0 0 - 4 5 2 0 0 0 0 - 2 4 1 0 0 0 0 - 13 15 2 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 6 7 1 0 0 0 0 - 11 14 2 0 0 0 0 - 6 8 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 17 1 0 0 0 0 - 10 13 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 12 2 0 0 0 0 - 8 11 1 0 0 0 0 - 9 10 2 0 0 0 0 - 5 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 11 21 1 0 0 0 0 - 13 22 1 0 0 0 0 - 14 23 1 0 0 0 0 - 16 24 1 0 0 0 0 - 16 25 1 0 0 0 0 - 16 26 1 0 0 0 0 - 17 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 17 29 1 0 0 0 0 -M CHG 2 1 -1 15 1 -M END -> -NSC-78017 - -$$$$ -NSC 82211 -ROtclserve09090308193D 0 0.00000 0.00000 65875 - - 45 43 0 0 0 0 0 0 0 0999 V2000 - -2.2042 0.0647 -0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.9643 1.0025 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4260 -1.9418 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1862 -1.0039 0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0 - -10.9729 1.8556 0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 - -9.6123 1.8996 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.5997 0.5622 0.4398 S 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9749 1.1705 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9035 0.1446 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5848 0.6384 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6075 -0.3876 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 - -9.0720 2.9313 -0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1587 0.2556 -1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2171 -0.5517 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1785 -1.6269 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4980 -1.1307 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5531 -2.2069 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1789 -1.5954 -0.5263 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1718 -2.9940 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5277 -2.9645 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2317 -1.1949 1.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6213 -4.0572 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5922 4.6922 0.2609 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - -11.3748 1.0884 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 - -11.5304 2.5919 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9698 1.3230 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7647 2.1152 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9086 -0.0079 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.1137 -0.8001 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5922 0.6657 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8473 -1.3254 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6422 -0.5332 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.1127 2.9623 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3762 -0.5956 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2285 -0.3207 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4920 0.3374 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2103 -1.7352 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4800 -0.8922 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7435 -0.2341 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5711 -2.4454 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3076 -3.1034 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9371 -2.1738 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0743 -3.7345 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0141 -0.3437 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1679 -4.8271 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 6 0 0 0 - 1 4 1 0 0 0 0 - 1 11 1 0 0 0 0 - 1 13 1 1 0 0 0 - 4 3 1 1 0 0 0 - 4 14 1 0 0 0 0 - 4 21 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 12 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 22 2 0 0 0 0 - 5 24 1 0 0 0 0 - 5 25 1 0 0 0 0 - 8 26 1 0 0 0 0 - 8 27 1 0 0 0 0 - 9 28 1 0 0 0 0 - 9 29 1 0 0 0 0 - 10 30 1 0 0 0 0 - 11 31 1 0 0 0 0 - 11 32 1 0 0 0 0 - 12 33 1 0 0 0 0 - 13 34 1 0 0 0 0 - 14 35 1 0 0 0 0 - 14 36 1 0 0 0 0 - 15 37 1 0 0 0 0 - 16 38 1 0 0 0 0 - 16 39 1 0 0 0 0 - 17 40 1 0 0 0 0 - 17 41 1 0 0 0 0 - 20 42 1 0 0 0 0 - 20 43 1 0 0 0 0 - 21 44 1 0 0 0 0 - 22 45 1 0 0 0 0 -M CHG 1 23 -1 -M END -> -NSC-82211 - -$$$$ - - ACD/Labs1027040921 - - 48 46 0 0 0 0 0 0 0 0 1 V2000 - 13.2761 -11.2761 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7329 -10.6809 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9163 -12.6726 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3729 -12.0773 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9260 -12.3266 -4.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9755 -11.8184 -4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1440 -12.9098 -3.4614 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2401 -11.7067 -2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3664 -12.4440 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2559 -11.4675 -1.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3088 -12.2368 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1054 -10.5286 -4.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8677 -10.4109 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3402 -11.1168 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4577 -11.8776 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3440 -10.9016 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5363 -11.6302 3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6283 -10.4275 4.1142 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8770 -11.5084 4.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9455 -10.9977 5.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7814 -12.9427 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7884 -12.7928 4.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8453 -10.1703 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4759 -13.3878 4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7351 -16.0664 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1919 -15.4711 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3753 -17.4629 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8319 -16.8676 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3850 -17.1169 -4.9316 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4345 -16.6086 -4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6030 -17.7000 -3.4614 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6991 -16.4969 -2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8254 -17.2343 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7149 -16.2577 -1.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7678 -17.0271 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5644 -15.3189 -4.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3267 -15.2011 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7992 -15.9070 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9167 -16.6678 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8029 -15.6918 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9953 -16.4204 3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0872 -15.2178 4.1142 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3360 -16.2987 4.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4044 -15.7879 5.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2404 -17.7329 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2474 -17.5830 4.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4333 -14.6901 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9348 -18.1780 4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 6 0 0 0 - 1 4 1 0 0 0 0 - 1 11 1 0 0 0 0 - 1 13 1 1 0 0 0 - 4 3 1 1 0 0 0 - 4 14 1 0 0 0 0 - 4 21 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 12 2 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 19 22 2 0 0 0 0 - 12 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 25 26 1 6 0 0 0 - 25 28 1 0 0 0 0 - 25 35 1 0 0 0 0 - 25 37 1 1 0 0 0 - 28 27 1 1 0 0 0 - 28 38 1 0 0 0 0 - 28 45 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 36 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 1 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 43 46 2 0 0 0 0 - 36 47 1 0 0 0 0 - 46 48 1 0 0 0 0 -M END -> -NSC-82211m - -$$$$ - - -ISIS- 08230208532D - -120132 0 0 0 0 0 0 0 0999 V2000 - -2.9144 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1964 2.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1707 0.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.7032 -0.7493 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2560 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1964 1.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6115 -0.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.5424 -1.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6997 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4860 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8384 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5813 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1372 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6163 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1405 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7898 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2151 -1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6934 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4459 -5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1959 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11.6485 1.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0009 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5812 -3.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2997 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7788 0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0220 -4.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3727 -3.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3776 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8559 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7166 -5.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9666 -4.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6732 -2.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1572 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7124 -6.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9005 -5.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8590 -3.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2162 -0.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0517 -5.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0553 -6.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0286 1.1616 0.0000 C 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3763 -19.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4535 -21.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6813 -19.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3621 -11.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4437 -10.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8235 -13.0380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.8961 -14.6272 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5762 -12.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1265 -12.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1951 -15.1332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6339 -15.1806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.2205 -14.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6409 -14.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4447 -16.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3786 -15.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6224 -17.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6079 -16.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0122 -16.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1863 -16.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9615 -18.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1487 -17.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6166 -17.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7203 -17.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3263 -18.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4596 -18.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7704 -19.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7523 -19.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2106 -19.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0870 -20.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4930 -21.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3445 -19.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2673 -21.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0395 -19.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 49 52 2 0 0 0 0 - 50 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 53 55 1 0 0 0 0 - 54 56 1 0 0 0 0 - 55 57 1 0 0 0 0 - 55 58 2 0 0 0 0 - 56 59 1 0 0 0 0 - 56 60 2 0 0 0 0 - 22 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 24 26 1 0 0 0 0 - 25 27 1 0 0 0 0 - 25 28 2 0 0 0 0 - 26 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0 0 0 -115117 1 0 0 0 0 -115118 2 0 0 0 0 -116119 1 0 0 0 0 -116120 2 0 0 0 0 -M END -> -NSC-82577a - -$$$$ -NSC 845 -ROtclserve09080315053D 0 0.00000 0.00000 840 - - 21 21 0 0 0 0 0 0 0 0999 V2000 - 0.0185 2.6488 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0121 -1.4368 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2130 -0.6218 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2547 -0.6390 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2775 0.6879 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2436 0.7145 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0300 1.4575 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5019 -1.3975 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5654 -1.3800 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0824 -2.3298 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1721 -1.7354 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1237 -0.4337 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2235 1.2055 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2854 0.5324 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1100 1.2974 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4753 -2.3493 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3577 -0.8150 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5907 -1.5806 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9430 -1.5386 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2865 -0.7939 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4145 -2.3435 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 7 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 11 1 0 0 0 0 - 3 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 8 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 20 1 0 0 0 0 - 9 21 1 0 0 0 0 -M END -> -NSC-845 - -$$$$ - - -ISIS- 12030315233D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 5.9607 -4.2324 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9313 -8.1538 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7767 -7.3702 0.3374 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1492 -7.3868 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1711 -6.1111 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7473 -6.0855 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9717 -5.3712 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5457 -8.1160 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4092 -8.0992 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 7 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 9 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 7 1 0 0 0 0 -M END -> -NSC-845a - -$$$$ -NSC 85763 -ROtclserve09090308562D 0 0.00000 0.0000000 677 -12131-05-4 - 19 29 0 0 0 0 0 0 0 0999 V2000 - 6.0692 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0693 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5346 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5554 1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0346 -0.8526 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5346 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0350 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5138 1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0342 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5346 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9005 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9005 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7679 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1671 -1.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9007 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9999 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9356 2.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1336 2.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 13 1 0 0 0 0 - 5 14 1 0 0 0 0 - 5 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 2 0 0 0 0 - 9 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 13 14 2 0 0 0 0 - 11 15 1 0 0 0 0 - 12 15 2 0 0 0 0 - 8 16 1 0 0 0 0 - 4 18 1 0 0 0 0 - 8 19 1 0 0 0 0 -M END -> -NSC-85763 - -$$$$ - - -ISIS- 08230209282D - - 96129 0 0 0 0 0 0 0 0999 V2000 - 2.7382 -2.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0311 -1.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1848 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4386 -1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7607 -2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1848 -0.0917 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1.6690 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7257 2.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9894 1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1557 0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4136 1.1997 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 0.6842 -2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4295 -3.4425 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - -1.4253 -3.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8430 -4.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8388 -4.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4167 -3.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9989 -2.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0032 -2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4765 -4.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3650 -4.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3180 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5705 -6.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4122 -5.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3651 -4.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6596 -2.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0681 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1620 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1199 -0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8476 -1.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6175 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4304 -3.9530 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 - 14.3465 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6394 -1.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7932 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0469 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3690 -2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7932 -0.1375 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 13.2773 2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3340 2.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5978 1.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7640 0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0219 1.1539 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 12.2926 -2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1789 -3.4884 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - 10.1831 -3.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7654 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7696 -4.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1917 -3.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6095 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6052 -2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1319 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9734 -5.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9264 -6.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0379 -6.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1962 -5.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2433 -4.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9488 -2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6765 -1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4464 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4885 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7608 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9909 -2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0388 -3.9989 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0465 -12.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3394 -11.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4932 -11.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7469 -11.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0690 -12.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4932 -10.0417 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1.9773 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0340 -7.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2978 -8.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4640 -9.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7219 -8.7503 0.0000 C 0 5 3 0 0 0 0 0 0 0 0 0 - 0.9926 -12.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1211 -13.3925 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 - -1.1169 -13.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5346 -14.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5304 -14.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1083 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22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 20 25 2 0 0 0 0 - 13 26 1 0 0 0 0 - 26 27 1 0 0 0 0 - 33 34 2 3 0 0 0 - 34 35 1 0 0 0 0 - 35 36 2 3 0 0 0 - 33 37 1 0 0 0 0 - 33 38 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 38 41 1 0 0 0 0 - 38 42 1 0 0 0 0 - 38 43 1 0 0 0 0 - 37 44 1 0 0 0 0 - 44 45 1 0 0 0 0 - 45 46 1 0 0 0 0 - 46 47 1 0 0 0 0 - 47 48 2 0 0 0 0 - 48 49 1 0 0 0 0 - 49 50 2 0 0 0 0 - 46 51 2 0 0 0 0 - 45 52 1 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 55 1 0 0 0 0 - 55 56 2 0 0 0 0 - 52 57 2 0 0 0 0 - 45 58 1 0 0 0 0 - 58 59 1 0 0 0 0 - 59 60 2 0 0 0 0 - 60 61 1 0 0 0 0 - 61 62 2 0 0 0 0 - 58 63 2 0 0 0 0 - 36 37 1 0 0 0 0 - 36 38 1 0 0 0 0 - 37 38 1 0 0 0 0 - 35 38 1 0 0 0 0 - 34 38 1 0 0 0 0 - 39 40 2 3 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 3 0 0 0 - 39 43 1 0 0 0 0 - 42 43 1 0 0 0 0 - 50 51 1 0 0 0 0 - 56 57 1 0 0 0 0 - 62 63 1 0 0 0 0 - 27 28 2 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 26 31 2 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 18 19 1 0 0 0 0 - 24 25 1 0 0 0 0 - 30 31 1 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 65 66 2 3 0 0 0 - 66 67 1 0 0 0 0 - 67 68 2 3 0 0 0 - 65 69 1 0 0 0 0 - 65 70 1 0 0 0 0 - 70 71 1 0 0 0 0 - 70 72 1 0 0 0 0 - 70 73 1 0 0 0 0 - 70 74 1 0 0 0 0 - 70 75 1 0 0 0 0 - 69 76 1 0 0 0 0 - 76 77 1 0 0 0 0 - 77 78 1 0 0 0 0 - 78 79 1 0 0 0 0 - 79 80 2 3 0 0 0 - 80 81 1 0 0 0 0 - 81 82 2 3 0 0 0 - 78 83 2 3 0 0 0 - 77 84 1 0 0 0 0 - 84 85 1 0 0 0 0 - 85 86 2 3 0 0 0 - 86 87 1 0 0 0 0 - 87 88 2 3 0 0 0 - 84 89 2 3 0 0 0 - 77 90 1 0 0 0 0 - 90 91 1 0 0 0 0 - 91 92 2 3 0 0 0 - 92 93 1 0 0 0 0 - 93 94 2 3 0 0 0 - 90 95 2 3 0 0 0 - 68 69 1 0 0 0 0 - 68 70 1 0 0 0 0 - 69 70 1 0 0 0 0 - 67 70 1 0 0 0 0 - 66 70 1 0 0 0 0 - 71 72 2 3 0 0 0 - 72 73 1 0 0 0 0 - 73 74 2 3 0 0 0 - 71 75 1 0 0 0 0 - 74 75 1 0 0 0 0 - 82 83 1 0 0 0 0 - 88 89 1 0 0 0 0 - 94 95 1 0 0 0 0 - 6 11 1 0 0 0 0 -M CHG 8 5 -1 6 2 11 -1 13 1 32 -1 37 -1 38 2 43 -1 -M CHG 7 45 1 64 -1 69 -1 70 2 75 -1 77 1 96 -1 -M RAD 3 5 2 37 2 69 2 -M END -> -NSC-85764a - -$$$$ -85765 - -999-99-9 - 16 24 - 0.0000 0.0000 0.0000 C 0 5 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 Fe 0 1 0 0 0 - 0.0000 0.0000 0.0000 C 0 5 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 C 0 0 0 0 0 - 0.0000 0.0000 0.0000 B 0 1 0 0 0 - 0.0000 0.0000 0.0000 F 0 5 0 0 0 - 0.0000 0.0000 0.0000 F 0 5 0 0 0 - 0.0000 0.0000 0.0000 F 0 5 0 0 0 - 0.0000 0.0000 0.0000 F 0 5 0 0 0 - 2 1 1 0 0 0 - 3 2 2 0 0 0 - 4 3 1 0 0 0 - 5 1 1 0 0 0 - 6 1 1 0 0 0 - 7 6 1 0 0 0 - 8 6 1 0 0 0 - 9 6 1 0 0 0 - 10 6 1 0 0 0 - 11 6 1 0 0 0 - 13 12 1 0 0 0 - 14 12 1 0 0 0 - 15 12 1 0 0 0 - 16 12 1 0 0 0 - 4 5 2 0 0 0 - 4 6 1 0 0 0 - 5 6 1 0 0 0 - 3 6 1 0 0 0 - 2 6 1 0 0 0 - 7 8 1 0 0 0 - 8 9 2 0 0 0 - 9 10 1 0 0 0 - 10 11 2 0 0 0 - 7 11 1 0 0 0 -> -NSC-85765-0D - -$$$$ -NSC 85765 -ROtclserve09090308562D 0 0.00000 0.00000 68272 - - 26 34 0 0 0 0 0 0 0 0999 V2000 - -1.5499 -1.0499 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -2.7500 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1499 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3499 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5499 0.5500 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 0.0500 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1500 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1499 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 -0.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5499 2.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -2.7500 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1499 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3499 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0500 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1500 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1499 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5499 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5499 2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6499 0.5500 0.0000 B 0 2 0 0 0 0 0 0 0 0 0 0 - 1.2500 0.1500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0499 0.1500 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 2.0499 0.9499 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 1.2500 0.9499 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 20 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 12 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 15 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 17 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 19 1 0 0 0 0 - 14 15 2 0 0 0 0 - 14 18 1 0 0 0 0 - 15 16 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 22 25 1 0 0 0 0 - 22 26 1 0 0 0 0 -M CHG 7 1 -1 6 3 11 -1 22 2 24 -1 25 -1 26 -1 -M END -> -NSC-85765 - -$$$$ -NSC 8642 -ROtclserve09080316333D 0 0.00000 0.00000 8500 - - 34 36 0 0 0 0 0 0 0 0999 V2000 - -0.3497 -1.2767 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3266 1.4260 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2085 2.4401 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7279 -0.7616 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6910 0.2248 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3110 -0.3708 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3287 1.5887 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9722 1.0554 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9854 1.9930 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9494 -1.8808 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2534 -1.5037 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9303 -0.9013 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2838 0.4717 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6035 -0.1459 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6202 0.8344 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9396 0.2201 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9796 -0.8046 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3125 1.6317 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1131 -2.1857 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2873 -2.4974 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1624 -3.1408 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6790 3.3184 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7356 -0.0496 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6906 -2.9293 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0282 -2.2562 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8973 1.8782 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2638 -1.1527 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8508 -0.3809 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5981 -1.6426 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4131 2.2473 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9542 1.9103 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8477 1.7877 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4149 -4.0742 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5180 3.7992 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 13 2 0 0 0 0 - 11 14 1 0 0 0 0 - 1 6 2 0 0 0 0 - 13 15 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 11 2 0 0 0 0 - 1 12 1 0 0 0 0 - 14 15 2 0 0 0 0 - 9 22 1 0 0 0 0 - 19 21 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 8 1 0 0 0 0 - 14 16 1 0 0 0 0 - 4 5 2 0 0 0 0 - 3 7 2 0 0 0 0 - 2 13 1 0 0 0 0 - 8 9 2 0 0 0 0 - 4 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 7 9 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 5 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 15 26 1 0 0 0 0 - 17 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 17 29 1 0 0 0 0 - 18 30 1 0 0 0 0 - 18 31 1 0 0 0 0 - 18 32 1 0 0 0 0 - 21 33 1 0 0 0 0 - 22 34 1 0 0 0 0 -M END -> -NSC-8642 - -$$$$ -NSC 8666 -ROtclserve09080316333D 0 0.00000 0.00000 8524 - - 47 48 0 0 0 0 0 0 0 0999 V2000 - -3.1097 1.0838 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9696 0.1761 0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4047 -0.5842 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0570 -0.9216 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8064 0.7456 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3888 -2.2546 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7187 -2.5473 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8706 1.7390 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8695 0.0920 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6189 -1.5436 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4320 1.4258 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2142 -0.2483 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6877 1.8450 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0093 2.1800 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2780 0.5157 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.9289 1.2035 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.2123 -0.4649 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5305 -0.1149 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3102 -1.9535 -0.9394 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3241 -3.3369 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8319 -0.9124 -1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0309 -1.8348 0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9533 4.8631 2.2286 Na 0 3 0 0 0 0 0 0 0 0 0 0 - -0.0611 -4.3845 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0986 -4.4649 1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0035 -5.5335 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5070 -3.2674 0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3052 -1.5412 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3997 3.4115 -0.6535 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6117 3.6132 -2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3710 3.6120 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2216 4.3005 -0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0642 -3.5663 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1360 2.2005 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9286 0.5171 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9719 2.6074 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.3273 3.2069 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9626 1.4717 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9029 -1.4942 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2537 -0.8716 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9571 -2.0613 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9859 -6.2106 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6917 -6.0704 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0144 -5.1505 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4510 -3.1679 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3102 -1.5968 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5210 5.2151 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 9 2 0 0 0 0 - 4 6 1 0 0 0 0 - 10 12 2 0 0 0 0 - 9 11 1 0 0 0 0 - 5 8 1 0 0 0 0 - 3 28 1 0 0 0 0 - 9 12 1 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 8 29 1 0 0 0 0 - 3 5 2 0 0 0 0 - 2 15 1 0 0 0 0 - 8 11 2 0 0 0 0 - 1 2 2 0 0 0 0 - 7 10 1 0 0 0 0 - 1 5 1 0 0 0 0 - 6 27 1 0 0 0 0 - 10 19 1 0 0 0 0 - 29 30 2 0 0 0 0 - 29 31 2 0 0 0 0 - 29 32 1 0 0 0 0 - 24 27 1 0 0 0 0 - 16 18 2 0 0 0 0 - 15 17 2 0 0 0 0 - 13 14 2 0 0 0 0 - 14 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 24 26 1 0 0 0 0 - 19 20 2 0 0 0 0 - 17 18 1 0 0 0 0 - 24 25 2 0 0 0 0 - 19 22 1 0 0 0 0 - 19 21 2 0 0 0 0 - 7 33 1 0 0 0 0 - 11 34 1 0 0 0 0 - 12 35 1 0 0 0 0 - 13 36 1 0 0 0 0 - 14 37 1 0 0 0 0 - 16 38 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 40 1 0 0 0 0 - 22 41 1 0 0 0 0 - 26 42 1 0 0 0 0 - 26 43 1 0 0 0 0 - 26 44 1 0 0 0 0 - 27 45 1 0 0 0 0 - 28 46 1 0 0 0 0 - 32 47 1 0 0 0 0 -M CHG 1 23 1 -M END -> -NSC-8666 - -$$$$ -NSC 874 -ROtclserve09080315052D 0 0.00000 0.00000 869 - - 26 27 0 0 0 0 0 0 0 0999 V2000 - -2.8404 -0.7144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4664 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1034 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8294 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1034 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8294 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4664 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3424 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9795 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7045 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7045 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9795 -0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3424 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0574 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8475 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4664 1.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5182 0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5182 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4146 -0.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4664 -1.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3425 1.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3943 0.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2898 -0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3425 -1.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0574 0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8475 0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 12 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 2 3 0 0 0 - 4 15 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 2 3 0 0 0 - 10 14 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 15 2 3 0 0 0 - 2 16 1 0 0 0 0 - 3 17 1 0 0 0 0 - 5 18 1 0 0 0 0 - 6 19 1 0 0 0 0 - 7 20 1 0 0 0 0 - 8 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 11 23 1 0 0 0 0 - 13 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 15 26 1 0 0 0 0 -M END -> -NSC-874 - -$$$$ - - -ISIS- 08230210142D - - 48 54 0 0 0 0 0 0 0 0999 V2000 - -2.9687 -1.8784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.9396 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3113 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9379 -1.1549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.7496 -3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7789 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9710 -1.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3458 -4.2465 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7094 0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8682 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0147 -1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4774 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1159 -5.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9667 -5.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4786 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7288 2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8872 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6598 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8321 -3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5856 -7.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3577 -6.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8175 2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2364 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9487 -8.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7396 -1.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.8646 -2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1470 -1.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9663 -0.7466 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.1546 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1253 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9332 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5584 -3.8381 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.1948 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0360 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9189 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4268 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6633 -5.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9374 -5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3828 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1754 2.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0170 2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5640 -1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0721 -2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1936 -6.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5464 -6.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0867 3.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1406 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9554 -7.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17 22 1 0 0 0 0 - 18 23 2 0 0 0 0 - 19 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 21 24 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 1 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 4 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 6 10 1 0 0 0 0 - 7 11 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 2 0 0 0 0 - 11 18 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 19 2 0 0 0 0 - 13 20 1 0 0 0 0 - 14 21 1 0 0 0 0 - 16 22 2 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 1 1 0 0 0 - 25 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 30 28 1 1 0 0 0 - 31 28 1 1 0 0 0 - 29 32 1 0 0 0 0 - 30 33 2 0 0 0 0 - 30 34 1 0 0 0 0 - 31 35 2 0 0 0 0 - 31 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 32 38 1 0 0 0 0 - 33 39 1 0 0 0 0 - 33 40 1 0 0 0 0 - 34 41 2 0 0 0 0 - 35 42 1 0 0 0 0 - 35 39 1 0 0 0 0 - 36 43 2 0 0 0 0 - 37 44 1 0 0 0 0 - 38 45 1 0 0 0 0 - 40 46 2 0 0 0 0 - 41 46 1 0 0 0 0 - 42 47 2 0 0 0 0 - 43 47 1 0 0 0 0 - 44 48 1 0 0 0 0 - 45 48 1 0 0 0 0 -M END -> -NSC-88004a - -$$$$ - - -ISIS- 08230210202D - - 36 40 0 0 0 0 0 0 0 0999 V2000 - -2.2735 -2.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.7287 -3.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1872 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2754 -1.8466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.0289 -3.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2956 -0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1043 -2.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2261 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3849 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9647 -2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2857 -3.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9619 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2455 1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4039 1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0556 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8387 -4.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3342 2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9072 -4.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9973 -2.7763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.5421 -3.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0837 -1.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9955 -2.2216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.2420 -3.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9753 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1665 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0448 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8860 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2355 -2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9851 -4.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2328 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0254 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8670 1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3265 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1096 -5.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9367 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1781 -4.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 17 2 0 0 0 0 - 14 17 1 0 0 0 0 - 15 18 2 0 0 0 0 - 16 18 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 1 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 4 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 6 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 2 0 0 0 0 - 10 15 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 16 2 0 0 0 0 - 19 20 1 0 0 0 0 - 19 21 1 1 0 0 0 - 19 22 1 0 0 0 0 - 20 23 1 0 0 0 0 - 24 22 1 1 0 0 0 - 25 22 1 1 0 0 0 - 24 26 2 0 0 0 0 - 24 27 1 0 0 0 0 - 25 28 2 0 0 0 0 - 25 29 1 0 0 0 0 - 26 30 1 0 0 0 0 - 26 31 1 0 0 0 0 - 27 32 2 0 0 0 0 - 28 33 1 0 0 0 0 - 28 30 1 0 0 0 0 - 29 34 2 0 0 0 0 - 31 35 2 0 0 0 0 - 32 35 1 0 0 0 0 - 33 36 2 0 0 0 0 - 34 36 1 0 0 0 0 -M END -> -NSC-88006a - -$$$$ - - -ISIS- 08230210322D - -128136 0 0 0 0 0 0 0 0999 V2000 - 7.3110 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9729 2.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9070 0.1169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.5715 -1.4410 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2272 1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5723 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3232 -1.6616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.9503 -2.1269 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8376 0.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9445 0.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3740 -2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9825 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5552 -3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6065 -4.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9816 -3.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8573 -4.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1598 -7.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5021 -7.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5639 -9.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.8993 -11.2910 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - -2.2436 -8.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1014 -8.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1476 -11.5116 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.5206 -11.9769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.6332 -9.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4737 -9.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9032 -12.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4883 -12.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0844 -13.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8643 -14.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4892 -13.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6135 -14.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1098 1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5521 2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5139 -0.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.8493 -1.5952 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1936 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1514 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0976 -1.8158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.4706 -2.2810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.5832 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5237 -0.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9532 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4383 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1344 -4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8143 -4.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4392 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5635 -4.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5277 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1896 2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1236 -0.0997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.7882 -1.6577 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 13.4439 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7889 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5399 -1.8783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.1669 -2.3435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.0543 0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1612 -0.2126 0.0000 O 0 0 0 0 0 0 0 0 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47 1 0 0 0 0 - 28 48 1 0 0 0 0 - 29 49 1 0 0 0 0 - 29 50 1 0 0 0 0 - 33 51 1 0 0 0 0 - 33 52 1 0 0 0 0 - 33 53 1 0 0 0 0 -M CHG 3 3 1 4 1 12 -1 -M END -> -NSC-9103 - -$$$$ -#8998/NSC 9145 -ROtclserve09080316382D 0 0.00000 0.00000 8998 - - 65 67 0 0 0 0 0 0 0 0999 V2000 - -4.9379 0.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5479 -0.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3759 1.3635 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - -3.9679 1.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9679 -0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0679 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3039 -0.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0519 0.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4489 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4489 0.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9720 -1.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6059 -0.5544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.8899 -0.0024 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 - -3.5679 1.0705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.9379 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6979 0.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.3099 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9679 0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.5479 0.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.1979 0.7005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.9679 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2679 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2500 -1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4799 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8443 -1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4787 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2512 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6155 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0640 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7691 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2853 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9904 0.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0963 1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3912 1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1249 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0740 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8038 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4414 0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8276 1.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6727 -0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2017 0.6069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4696 2.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9679 3.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4662 2.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0188 1.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8363 2.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5170 2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7295 -0.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3426 -1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7274 -2.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5008 -2.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1138 -1.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2745 0.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3442 0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4035 1.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6018 1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0170 1.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4773 1.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4772 0.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2275 0.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6025 -0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1509 -1.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7940 -1.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3020 -0.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8136 -0.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 20 1 0 0 0 0 - 14 6 1 6 0 0 0 - 24 25 1 0 0 0 0 - 23 28 1 0 0 0 0 - 20 3 1 6 0 0 0 - 18 5 1 6 0 0 0 - 19 2 1 6 0 0 0 - 1 19 1 0 0 0 0 - 4 14 1 0 0 0 0 - 4 22 1 0 0 0 0 - 4 21 1 0 0 0 0 - 4 18 1 0 0 0 0 - 12 11 1 1 0 0 0 - 9 10 2 0 0 0 0 - 15 16 1 0 0 0 0 - 23 24 2 0 0 0 0 - 16 8 1 1 0 0 0 - 9 12 1 0 0 0 0 - 7 9 1 0 0 0 0 - 16 7 1 6 0 0 0 - 12 29 1 0 0 0 0 - 14 20 1 0 0 0 0 - 19 20 1 0 0 0 0 - 12 23 1 0 0 0 0 - 14 15 1 0 0 0 0 - 18 19 1 0 0 0 0 - 17 18 1 0 0 0 0 - 16 17 1 0 0 0 0 - 26 27 1 0 0 0 0 - 36 37 1 0 0 0 0 - 25 26 2 0 0 0 0 - 30 31 1 0 0 0 0 - 27 28 2 0 0 0 0 - 34 35 1 0 0 0 0 - 29 30 1 0 0 0 0 - 31 32 2 0 0 0 0 - 33 36 1 0 0 0 0 - 33 34 1 0 0 0 0 - 31 33 1 0 0 0 0 - 15 38 1 0 0 0 0 - 15 39 1 0 0 0 0 - 17 40 1 0 0 0 0 - 17 41 1 0 0 0 0 - 21 42 1 0 0 0 0 - 21 43 1 0 0 0 0 - 21 44 1 0 0 0 0 - 22 45 1 0 0 0 0 - 22 46 1 0 0 0 0 - 22 47 1 0 0 0 0 - 24 48 1 0 0 0 0 - 25 49 1 0 0 0 0 - 26 50 1 0 0 0 0 - 27 51 1 0 0 0 0 - 28 52 1 0 0 0 0 - 29 53 1 0 0 0 0 - 29 54 1 0 0 0 0 - 33 55 1 0 0 0 0 - 34 56 1 0 0 0 0 - 34 57 1 0 0 0 0 - 35 58 1 0 0 0 0 - 35 59 1 0 0 0 0 - 35 60 1 0 0 0 0 - 36 61 1 0 0 0 0 - 36 62 1 0 0 0 0 - 37 63 1 0 0 0 0 - 37 64 1 0 0 0 0 - 37 65 1 0 0 0 0 -M CHG 2 3 1 13 -1 -M END -> -NSC-9145 - -$$$$ -NSC 92766 -ROtclserve09090310242D 0 0.00000 0.00000 73465 - - 43 54 0 0 0 0 0 0 0 0999 V2000 - 0.2500 0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0499 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0499 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5500 0.5500 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4500 2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4500 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 0.9499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3500 0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1500 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1500 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7500 0.9499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4500 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8500 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6668 -0.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0263 -1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8833 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4500 -2.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0167 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8500 -1.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4167 -1.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8500 -0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 -0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5167 -1.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9500 -1.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1166 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 -2.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9832 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 9 2 0 0 0 0 - 3 4 2 0 0 0 0 - 3 6 1 0 0 0 0 - 3 10 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 21 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 18 1 0 0 0 0 - 6 17 1 0 0 0 0 - 6 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 26 1 0 0 0 0 - 10 27 1 0 0 0 0 - 14 18 2 0 0 0 0 - 14 21 1 0 0 0 0 - 14 25 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 19 1 0 0 0 0 - 15 21 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 22 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 10 30 1 0 0 0 0 - 22 31 1 0 0 0 0 - 26 32 1 0 0 0 0 - 26 33 1 0 0 0 0 - 26 34 1 0 0 0 0 - 27 35 1 0 0 0 0 - 27 36 1 0 0 0 0 - 27 37 1 0 0 0 0 - 28 38 1 0 0 0 0 - 28 39 1 0 0 0 0 - 28 40 1 0 0 0 0 - 29 41 1 0 0 0 0 - 29 42 1 0 0 0 0 - 29 43 1 0 0 0 0 -M END -> -NSC-92766 - -$$$$ -NSC 93003 -ROtclserve09090310292D 0 0.00000 0.00000 - - 46 46 0 0 0 0 0 0 0 0999 V2000 - 1.3585 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9865 0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3495 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6234 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6234 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3495 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9865 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4414 0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0784 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8044 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8044 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0784 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4414 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6734 -0.0139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -5.0434 0.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9334 -0.0139 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -5.0434 -0.6548 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.1254 -0.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0414 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7485 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1185 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6386 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6685 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1985 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5685 1.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3385 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7185 -0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0185 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9865 1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0514 0.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0516 -0.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9865 -1.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4414 1.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5064 0.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5066 -0.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4414 -1.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3027 -1.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0414 -0.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9957 -0.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2738 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6685 0.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0629 1.5568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3213 1.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1885 -0.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2906 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5129 0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 21 2 3 0 0 0 - 1 23 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 2 0 0 0 0 - 3 26 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 27 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 9 12 1 0 0 0 0 - 10 11 2 3 0 0 0 - 10 19 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 18 1 0 0 0 0 - 12 13 2 0 0 0 0 - 14 15 2 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 19 20 2 3 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 26 2 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 28 2 0 0 0 0 - 2 29 1 0 0 0 0 - 4 30 1 0 0 0 0 - 5 31 1 0 0 0 0 - 7 32 1 0 0 0 0 - 8 33 1 0 0 0 0 - 9 34 1 0 0 0 0 - 12 35 1 0 0 0 0 - 13 36 1 0 0 0 0 - 18 37 1 0 0 0 0 - 19 38 1 0 0 0 0 - 20 39 1 0 0 0 0 - 22 40 1 0 0 0 0 - 23 41 1 0 0 0 0 - 25 42 1 0 0 0 0 - 25 43 1 0 0 0 0 - 26 44 1 0 0 0 0 - 27 45 1 0 0 0 0 - 28 46 1 0 0 0 0 -M CHG 3 14 1 16 -1 17 -1 -M END -> -NSC-93003 - -$$$$ - - -ISIS- 08230212512D - - 69 78 0 0 0 0 0 0 0 0999 V2000 - -0.4086 -3.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7544 -4.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4096 -2.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8381 -3.9822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0112 -3.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9766 -3.1037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.8506 -4.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1749 -4.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3457 -1.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5951 -1.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1841 -3.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9368 -5.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3440 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5934 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0 0 - 7.5132 -5.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1060 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8566 -0.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2688 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5665 0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7951 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2830 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5486 1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7765 2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2657 2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9174 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1671 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1836 -12.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9794 -13.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1846 -11.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6131 -13.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.2362 -12.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7516 -12.3579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.6256 -14.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3999 -13.5769 0.0000 C 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 - 25 26 1 0 0 0 0 - 4 14 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 12 1 0 0 0 0 - 4 13 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 13 1 0 0 0 0 - 2 3 1 0 0 0 0 - 7 8 1 0 0 0 0 - 15 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 13 27 1 0 0 0 0 - 8 10 2 0 0 0 0 - 8 9 2 0 0 0 0 - 13 15 1 0 0 0 0 - 8 11 1 0 0 0 0 - 24 25 1 0 0 0 0 - 18 19 1 0 0 0 0 - 23 24 1 0 0 0 0 - 17 18 1 0 0 0 0 - 16 17 1 0 0 0 0 - 19 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 21 22 1 0 0 0 0 - 20 21 1 0 0 0 0 - 27 28 1 0 0 0 0 - 1 29 1 0 0 0 0 - 2 30 1 0 0 0 0 - 2 31 1 0 0 0 0 - 3 32 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 34 1 0 0 0 0 - 5 35 1 0 0 0 0 - 5 36 1 0 0 0 0 - 6 37 1 0 0 0 0 - 6 38 1 0 0 0 0 - 6 39 1 0 0 0 0 - 12 40 1 0 0 0 0 - 12 41 1 0 0 0 0 - 12 42 1 0 0 0 0 - 14 43 1 0 0 0 0 - 14 44 1 0 0 0 0 - 14 45 1 0 0 0 0 - 15 46 1 0 0 0 0 - 15 47 1 0 0 0 0 - 16 48 1 0 0 0 0 - 16 49 1 0 0 0 0 - 17 50 1 0 0 0 0 - 17 51 1 0 0 0 0 - 18 52 1 0 0 0 0 - 18 53 1 0 0 0 0 - 19 54 1 0 0 0 0 - 19 55 1 0 0 0 0 - 20 56 1 0 0 0 0 - 20 57 1 0 0 0 0 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-8.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7860 -9.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4870 -8.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2106 -9.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9117 -8.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6352 -8.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3362 -8.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0597 -8.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3577 -10.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9392 -10.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0409 -10.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6351 -9.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8621 -10.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2735 -9.5319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5618 -9.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9861 -9.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6849 -8.8194 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 18 19 1 0 0 0 0 - 4 7 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 8 9 1 0 0 0 0 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5 0 0 0 0 0 0 0 0 0 0 - 2.2500 -6.1500 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 3.0000 -3.8000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2000 -4.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 0.7500 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7500 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 -10.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2500 -6.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 17 18 3 0 0 0 0 - 6 19 1 0 0 0 0 - 19 20 3 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 10 12 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 -M CHG 8 5 -1 6 2 11 -1 12 2 13 -1 14 -1 18 1 20 1 -M END -> -NSC-Err_1.001 - -$$$$ -#91425/120084 -BBtclserve11129917342D 0 0.00000 0.00000 91425 -999-99-9 - 20 31 0 0 0 0 0 0 0 0 2 V2000 - 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7500 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2500 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -2.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.5000 -1.8000 0.0000 Ru 0 1 0 0 0 0 0 0 0 0 0 0 - 5.5000 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -6.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7500 -3.8000 0.0000 Ru 0 1 0 0 0 0 0 0 0 0 0 0 - 5.2500 -4.0000 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 6.7500 -4.3500 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 7.5000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -5.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -6.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 0.5000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -8.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 13 16 2 0 0 0 0 - 6 17 1 0 0 0 0 - 17 18 3 0 0 0 0 - 12 19 1 0 0 0 0 - 19 20 3 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 10 12 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 7 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 -M CHG 8 5 -1 6 3 11 -1 12 3 13 -2 14 -2 18 1 20 1 -M END -> -NSC-Err_1.002 - -$$$$ -#128017/173700 -BBtclserve11129918062D 0 0.00000 0.00000128017 -999-99-9 - 20 30 0 0 0 0 0 0 0 0 2 V2000 - 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 -2.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0000 -1.8000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 0.5000 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -7.8000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 2.2500 -6.1500 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 3.0000 -3.8000 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 4.2000 -4.0000 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 1.5000 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 -10.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 0.7500 -6.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7500 -5.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2500 -6.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 15 16 3 0 0 0 0 - 13 17 2 0 0 0 0 - 14 18 2 0 0 0 0 - 6 19 1 0 0 0 0 - 19 20 3 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 10 12 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 -M CHG 8 5 -1 6 3 11 -1 12 3 13 -2 14 -2 16 1 20 1 -M END -> -NSC-Err_1.003 - -$$$$ -#129702/176221 -BBtclserve11129918102D 0 0.00000 0.00000129702 -999-99-9 - 23 40 0 0 0 0 0 0 0 0 2 V2000 - 2.5000 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.8333 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1667 -1.8000 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 2.5000 -3.8000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8333 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -4.1500 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1.0000 -6.3500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.0000 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0000 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1667 -1.8000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 5 2 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 13 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 17 22 1 0 0 0 0 - 12 23 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 7 11 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 15 17 1 0 0 0 0 - 14 17 1 0 0 0 0 - 13 17 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 18 22 1 0 0 0 0 -M CHG 6 1 -1 6 2 7 -1 12 -1 17 2 18 -1 -M END -> -NSC-Err_1.004 - -$$$$ -#163788/290074 -BBtclserve11129918452D 0 0.00000 0.00000163788 -12184-22-4 - 13 20 0 0 0 0 0 0 0 0 2 V2000 - 1.1667 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1667 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8333 -1.8000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -3.8000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 5.8333 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 7 11 1 0 0 0 0 -M CHG 4 1 -1 7 -1 12 -1 13 -1 -M END -> -NSC-Err_1.005 - -$$$$ -#234109/667443 -BBtclserve11129920112D 0 0.00000 0.00000234109 -999-99-9 - 24 33 0 0 0 0 0 0 0 0 3 V2000 - 5.5000 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8333 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9167 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1667 -1.8000 0.0000 Mo 0 3 0 0 0 0 0 0 0 0 0 0 - 7.5000 -6.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.5000 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5833 -3.8000 0.0000 Mo 0 3 0 0 0 0 0 0 0 0 0 0 - 6.4167 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0833 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -6.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.5000 -6.1500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 10.5000 -5.8000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.1667 -7.8000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.5000 -8.1500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1.8333 -8.3500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 13 19 3 0 0 0 0 - 14 20 3 0 0 0 0 - 15 21 3 0 0 0 0 - 18 22 3 0 0 0 0 - 17 23 3 0 0 0 0 - 16 24 3 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 10 12 1 0 0 0 0 - 9 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 7 12 1 0 0 0 0 -M CHG 8 1 -1 6 1 7 -1 12 1 19 1 20 1 21 1 22 1 -M CHG 2 23 1 24 1 -M END -> -NSC-Err_1.007 - -$$$$ -#243201/686534 -BBtclserve11129920222D 0 0.00000 0.00000243201 -999-99-9 - 25 35 0 0 0 0 0 0 0 0 2 V2000 - 2.7500 0.0000 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 0.0000 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7500 -6.3500 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 0.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -2.1500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 2.5000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5000 -2.3500 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -10.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -12.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -10.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -8.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7500 -14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -16.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -14.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2500 -12.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 1 8 1 0 0 0 0 - 1 9 1 0 0 0 0 - 1 10 1 0 0 0 0 - 1 11 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 13 1 0 0 0 0 - 3 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 15 20 2 0 0 0 0 - 18 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 22 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 2 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 8 12 1 0 0 0 0 - 13 14 2 0 0 0 0 - 19 20 1 0 0 0 0 - 23 24 2 0 0 0 0 - 7 25 1 0 0 0 0 - 4 25 2 0 0 0 0 -M CHG 4 2 1 3 1 5 -1 12 -1 -M END -> -NSC-Err_1.008 - -$$$$ -#67722/85765 -BBtclserve11129917182D 0 0.00000 0.00000 67722 -999-99-9 - 16 24 0 0 0 0 0 0 0 0 2 V2000 - 1.7500 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 0.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5000 -1.8000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 - 2.5000 -3.8000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5000 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2500 0.0000 0.0000 B 0 1 0 0 0 0 0 0 0 0 0 0 - 3.5000 -2.3500 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 4.5000 -2.1500 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 5.5000 -1.8000 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 6.5000 -2.0000 0.0000 F 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 7 11 1 0 0 0 0 -M CHG 8 1 -1 6 3 7 -1 12 3 13 -1 14 -1 15 -1 16 -1 -M END -> -NSC-Err_1 - -$$$$ -4 -BBtclserve11129916382D 0 0.00000 0.00000 4 -121-66-4 - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 3.0878 1.4239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9538 1.9239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.2218 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0878 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2788 -0.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8968 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5878 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5878 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 7 8 1 0 0 0 0 -M CHG 2 1 1 2 -1 -M END -> -NSC#4 - -$$$$ -80269 -BBtclserve11129917162D 0 0.00000 0.00000 63962 -33250-29-2 - 9 10 0 0 0 0 0 0 0 0 2 V2000 - 6.0777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4899 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4899 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5388 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 2 0 0 0 0 - 7 9 2 0 0 0 0 - 5 6 1 0 0 0 0 - 8 9 1 0 0 0 0 -M CHG 1 6 1 -M END -> -NSC#80269 - -$$$$ -80296 -BBtclserve11129917162D 0 0.00000 0.00000 63986 -3210-48-8 - 16 17 0 0 0 0 0 0 0 0 2 V2000 - 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2812 -0.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2812 -2.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8690 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.2500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 7 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 15 16 2 0 0 0 0 - 11 12 2 0 0 0 0 - 13 14 2 0 0 0 0 -M CHG 2 15 1 16 -1 -M END -> -NSC#80296 - -$$$$ - - ACD/Labs0701040952 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 6.6613 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.9205 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -OO - -$$$$ - - ACD/Labs0715051619 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 7.4503 -8.2505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -9.8510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -8.7915 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 -M END -> -P1 - -$$$$ - - ACD/Labs0715051628 - - 12 9 0 0 1 0 0 0 0 0 2 V2000 - 7.4503 -8.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -9.8510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -8.7915 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.5805 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1823 -8.2054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3125 -9.8059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7133 -8.7464 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0 - 17.3125 -11.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0577 -8.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1880 -9.8059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5887 -8.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1880 -11.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 5 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 10 9 1 1 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -P2 - -$$$$ - - ACD/Labs0819041215 - - 34 40 0 0 0 0 0 0 0 0 2 V2000 - 9.0149 -9.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0149 -10.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0149 -12.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5927 -10.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4370 -10.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7714 -8.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6496 -9.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8282 -11.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7714 -13.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4296 -13.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5513 -12.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2015 -9.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6082 -8.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9011 -6.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1447 -12.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2998 -14.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2348 -9.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0914 -9.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0914 -11.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0914 -12.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6692 -11.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5134 -11.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8478 -8.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7260 -10.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9046 -12.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8478 -13.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5060 -13.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6278 -12.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2780 -9.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6846 -8.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9776 -6.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2211 -13.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3762 -14.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3112 -9.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 6 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 5 1 1 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 3 9 1 1 0 0 0 - 3 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 5 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 13 1 1 0 0 0 - 13 14 1 6 0 0 0 - 11 15 1 1 0 0 0 - 9 16 1 6 0 0 0 - 7 17 1 1 0 0 0 - 19 18 1 1 0 0 0 - 19 20 1 1 0 0 0 - 19 21 1 6 0 0 0 - 19 22 1 6 0 0 0 - 18 23 1 6 0 0 0 - 24 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 21 25 1 0 0 0 0 - 26 25 1 0 0 0 0 - 20 26 1 6 0 0 0 - 20 27 1 6 0 0 0 - 28 27 1 0 0 0 0 - 22 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 18 30 1 6 0 0 0 - 30 31 1 1 0 0 0 - 28 32 1 6 0 0 0 - 26 33 1 1 0 0 0 - 24 34 1 6 0 0 0 -M ISO 4 1 13 5 12 18 13 22 12 -M END -> -perm-inverts - -$$$$ - - ACD/Labs0705041625 - - 14 12 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7928 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1228 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7828 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5236 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8536 -7.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5136 -6.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8436 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 1 0 0 0 - 5 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 6 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 -M RAD 2 7 2 14 2 -M END -> -PESO1 - -$$$$ - - ACD/Labs0705041632 - - 35 30 0 0 0 0 0 0 0 0 2 V2000 - 2.4008 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1315 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7928 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1228 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7828 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5236 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8536 -7.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5136 -6.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8436 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2348 -15.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5648 -13.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2248 -13.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9656 -10.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2956 -15.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9556 -14.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2856 -15.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2017 -15.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5317 -13.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1917 -13.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9325 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2625 -15.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9225 -13.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2525 -15.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9875 -22.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3175 -19.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9775 -19.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7183 -16.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0483 -22.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7083 -20.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0383 -22.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 1 0 0 0 - 5 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 6 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 17 18 1 6 0 0 0 - 19 17 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 20 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 1 0 0 0 - 25 24 1 4 0 0 0 - 26 24 1 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 1 0 0 0 0 - 30 29 1 0 0 0 0 - 31 30 1 1 0 0 0 - 31 32 1 4 0 0 0 - 33 31 1 0 0 0 0 - 34 33 2 0 0 0 0 - 35 34 1 0 0 0 0 -M RAD 5 7 2 14 2 21 2 28 2 35 2 -M END -> -PESO2 - -$$$$ -Structure #1 - INChI v1.12Beta SDfile Output - - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 17.0000 0.0000 0.0000 O 0 0 0 0 1 0 0 0 0 - 33.0000 10.0000 0.0000 H 1 0 0 0 2 0 0 0 0 - 0.0000 10.0000 0.0000 H 1 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 -M END -> -Peter.ich - -$$$$ - - -ISIS- 05100410432D - - 19 18 0 0 0 0 0 0 0 0999 V2000 - 1.5208 0.3125 0.0000 Zr 0 0 0 0 0 20 0 0 0 0 0 0 - 3.3000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2042 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2125 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0667 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3833 1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5833 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9875 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4250 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7083 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6500 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0667 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8792 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9750 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5875 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6750 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 11 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 12 1 1 0 0 0 0 - 2 1 1 0 0 0 0 - 13 1 1 0 0 0 0 - 7 1 1 0 0 0 0 - 14 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 15 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 16 1 1 0 0 0 0 - 17 1 1 0 0 0 0 - 9 1 1 0 0 0 0 - 18 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 19 1 1 0 0 0 0 -M END -> -peter - -$$$$ - - -ISIS- 05100410442D - - 19 18 0 0 0 0 0 0 0 0999 V2000 - 3.6750 -1.9542 0.0000 Zr 0 0 0 0 0 20 0 0 0 0 0 0 - 5.4542 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7959 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3584 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7084 -4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3667 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0875 -2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5542 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7709 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7375 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1417 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5792 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8625 -4.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8042 -5.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0875 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2750 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7417 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8292 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 11 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 12 1 1 0 0 0 0 - 2 1 1 0 0 0 0 - 13 1 1 0 0 0 0 - 7 1 1 0 0 0 0 - 14 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 15 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 16 1 1 0 0 0 0 - 17 1 1 0 0 0 0 - 9 1 1 0 0 0 0 - 18 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 19 1 1 0 0 0 0 -M END -> -peter2 - -$$$$ - - -ISIS- 07310313272D - - 19 20 0 0 0 0 0 0 0 0999 V2000 - 2.5208 -0.2500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9250 -1.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.6792 -0.9375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2375 -0.0958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3625 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9542 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3375 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1792 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0500 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5542 -3.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7875 -0.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.3000 1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7042 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7917 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5167 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8667 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4792 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9667 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 6 1 0 0 0 0 - 3 1 1 0 0 0 0 - 11 8 1 0 0 0 0 - 11 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 6 4 1 0 0 0 0 - 12 3 1 0 0 0 0 - 1 2 1 1 0 0 0 - 13 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 14 2 1 0 0 0 0 - 1 4 1 6 0 0 0 - 12 15 1 0 0 0 0 - 8 7 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 9 5 1 0 0 0 0 - 13 18 1 0 0 0 0 - 5 2 1 0 0 0 0 - 13 19 1 0 0 0 0 -M END -> -phosphabicyclo - -$$$$ - - ACD/Labs0727051228 - - 4 3 0 0 1 0 0 0 0 0 1 V2000 - 6.6613 -7.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -7.4503 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -6.1203 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -8.7915 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 1 0 0 0 - 4 2 1 0 0 0 0 -M END -> -Phosphine - -$$$$ - - ACD/Labs0727051135 - -152152 0 0 1 0 0 0 0 0 1 V2000 - 5.6661 -1.9384 -0.4014 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4221 -3.0730 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6108 -3.6495 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1787 -4.5159 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5705 -4.8131 -3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3907 -4.2441 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8138 -3.3761 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6266 -1.6043 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7533 -3.1788 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9576 -2.5343 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0023 -3.7675 2.4093 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0099 -4.8513 3.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2412 -5.5483 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3526 -5.8077 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0818 -3.0506 3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9442 -2.1717 4.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1366 -2.2244 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9290 -4.6218 1.2218 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7342 -8.0235 -0.4014 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4903 -9.1581 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6790 -9.7346 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2468 -10.6010 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6387 -10.8982 -3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4588 -10.3292 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8820 -9.4612 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6948 -7.6894 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8215 -9.2639 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0258 -8.6193 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0704 -9.8526 2.4093 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0780 -10.9364 3.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3094 -11.6334 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4207 -11.8927 2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1499 -9.1357 3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0123 -8.2568 4.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2048 -8.3095 2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9971 -10.7069 1.2218 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6988 -2.7126 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2556 -3.9422 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5675 -4.9229 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3404 -4.6719 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7926 -3.4499 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4711 -2.4727 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8695 -4.2647 2.3025 P 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8501 -5.6145 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7222 -3.7907 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1900 -3.9483 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0345 -3.6009 -0.5029 P 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4976 -3.3650 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4140 -2.1335 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6606 -4.4015 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3067 -5.1727 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0486 -5.7244 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1440 -5.1800 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7086 -8.3401 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2654 -9.5697 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5772 -10.5504 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3502 -10.2994 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8023 -9.0773 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4809 -8.1002 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8792 -9.8922 2.3025 P 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8598 -11.2420 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7320 -9.4182 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1997 -9.5758 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0442 -9.2284 -0.5029 P 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5073 -8.9925 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4238 -7.7610 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6703 -10.0290 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3165 -10.8002 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0584 -11.3519 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1537 -10.8075 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6696 -16.1785 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4307 -15.5284 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4740 -15.6752 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9964 -14.3749 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0396 -14.5219 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8009 -13.8717 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7340 -16.0771 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5278 -17.1545 -1.0057 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1163 -17.5383 -1.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2388 -18.4413 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1923 -18.2643 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4041 -22.7243 1.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1652 -22.0742 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2085 -22.2210 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7309 -20.9207 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7741 -21.0677 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5354 -20.4175 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4685 -22.6229 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2623 -23.7003 -1.0057 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8508 -24.0841 -1.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9733 -24.9871 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9268 -24.8101 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9133 -15.9758 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5609 -15.4455 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0742 -16.6631 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7648 -17.0264 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7401 -15.7567 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9551 -18.1054 0.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2920 -15.8010 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2777 -14.1758 -1.8706 P 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8298 -14.8154 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5611 -17.5385 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0561 -17.2998 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0995 -14.2789 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5051 -23.2506 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1527 -22.7204 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6660 -23.9379 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3565 -24.3012 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3318 -23.0316 -2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5469 -25.3802 0.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8837 -23.0758 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8694 -21.4506 -1.8706 P 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4215 -22.0903 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1530 -24.8133 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6478 -24.5746 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6912 -21.5537 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3178 -30.4419 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0064 -29.6268 -0.7338 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5684 -29.9720 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8515 -30.3809 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7040 -30.4561 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5796 -29.0604 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6304 -29.8833 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8483 -30.0280 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7266 -28.6293 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8627 -29.1100 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0341 -28.5393 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6866 -35.1195 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3752 -34.3043 -0.7338 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9372 -34.6495 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2203 -35.0585 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0728 -35.1336 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9484 -33.7380 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9992 -34.5609 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2171 -34.7055 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0954 -33.3068 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2315 -33.7875 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4029 -33.2168 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -28.2231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -29.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -31.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -28.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -31.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -29.8236 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -29.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3564 -32.8668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6864 -33.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6864 -35.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0758 -33.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0758 -36.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4171 -34.4673 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2769 -34.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 2 0 0 0 0 - 1 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 1 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 15 17 1 0 0 0 0 - 6 7 1 0 0 0 0 - 11 18 2 0 0 0 0 - 15 16 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 12 1 0 0 0 0 - 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0 0 0 - 72 77 1 0 0 0 0 - 71 72 1 0 0 0 0 - 72 74 2 0 0 0 0 - 78 79 1 0 0 0 0 - 75 76 2 0 0 0 0 - 73 75 1 0 0 0 0 - 77 78 1 0 0 0 0 - 74 76 1 0 0 0 0 - 79 80 1 0 0 0 0 - 78 81 1 0 0 0 0 - 82 84 2 0 0 0 0 - 83 88 1 0 0 0 0 - 82 83 1 0 0 0 0 - 83 85 2 0 0 0 0 - 89 90 1 0 0 0 0 - 86 87 2 0 0 0 0 - 84 86 1 0 0 0 0 - 88 89 1 0 0 0 0 - 85 87 1 0 0 0 0 - 90 91 1 0 0 0 0 - 89 92 1 0 0 0 0 - 93 94 3 0 0 0 0 - 93 95 1 0 0 0 0 - 95 96 1 0 0 0 0 - 95 97 1 0 0 0 0 - 95102 1 0 0 0 0 - 96 98 1 0 0 0 0 - 96 99 1 0 0 0 0 - 96103 1 0 0 0 0 - 97100 1 0 0 0 0 - 99101 1 0 0 0 0 -100101 1 0 0 0 0 -100104 1 0 0 0 0 -105106 3 0 0 0 0 -105107 1 0 0 0 0 -107108 1 0 0 0 0 -107109 1 0 0 0 0 -107114 1 0 0 0 0 -108110 1 0 0 0 0 -108111 1 0 0 0 0 -108115 1 0 0 0 0 -109112 1 0 0 0 0 -111113 1 0 0 0 0 -112113 1 0 0 0 0 -112116 1 0 0 0 0 -117118 1 0 0 0 0 -117119 1 0 0 0 0 -118120 1 0 0 0 0 -118127 1 0 0 0 0 -119121 2 0 0 0 0 -119122 1 0 0 0 0 -120123 1 0 0 0 0 -121124 1 0 0 0 0 -122125 2 0 0 0 0 -124126 2 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1428 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3425 -8.5323 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5436 -6.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8736 -6.4020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9431 -8.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -9.5918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0733 -9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8736 -8.7915 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2036 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0038 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3338 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6738 -5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0038 -5.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8041 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5336 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8636 -6.6725 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4728 -10.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4133 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4133 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2614 -10.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2614 -13.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1096 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1096 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1936 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4972 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4972 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3453 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3453 -9.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1936 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2643 -5.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1341 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6538 -9.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9991 -8.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1843 -9.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4961 -7.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8665 -9.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1783 -6.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3635 -7.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9456 -4.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3787 -3.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5061 -2.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6399 -5.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2006 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7675 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1669 -6.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8194 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5353 -2.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6961 -4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3344 -3.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8217 -5.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5279 -2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5025 -5.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2087 -3.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5090 -6.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2957 -7.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4806 -10.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 6 2 0 0 0 0 - 7 4 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 3 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 14 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 24 1 6 0 0 0 - 25 23 1 0 0 0 0 - 26 25 1 0 0 0 0 - 16 27 1 1 0 0 0 - 28 27 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 2 0 0 0 0 - 29 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 32 33 2 0 0 0 0 - 18 1 1 1 0 0 0 - 26 21 1 0 0 0 0 - 26 34 1 1 0 0 0 - 35 36 1 0 0 0 0 - 35 37 2 0 0 0 0 - 36 38 2 0 0 0 0 - 37 34 1 0 0 0 0 - 38 39 1 0 0 0 0 - 34 39 2 0 0 0 0 - 40 37 1 0 0 0 0 - 41 39 1 0 0 0 0 - 42 36 1 0 0 0 0 - 11 43 1 6 0 0 0 - 43 44 1 0 0 0 0 - 43 45 2 0 0 0 0 - 44 46 2 0 0 0 0 - 45 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 47 48 2 0 0 0 0 - 50 49 1 0 0 0 0 - 50 51 2 0 0 0 0 - 49 52 2 0 0 0 0 - 51 53 1 0 0 0 0 - 52 54 1 0 0 0 0 - 53 54 2 0 0 0 0 - 55 52 1 0 0 0 0 - 56 50 1 0 0 0 0 - 57 53 1 0 0 0 0 - 14 49 1 6 0 0 0 - 59 60 1 0 0 0 0 - 59 61 2 0 0 0 0 - 60 62 2 0 0 0 0 - 61 63 1 0 0 0 0 - 62 58 1 0 0 0 0 - 63 58 2 0 0 0 0 - 24 58 1 0 0 0 0 - 64 45 1 0 0 0 0 - 65 48 1 0 0 0 0 - 66 44 1 0 0 0 0 -M END -> -phosphine_example - -$$$$ - - -ISIS- 09030210252D - - 26 27 0 0 0 0 0 0 0 0999 V2000 - 10.7588 -0.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4265 -7.2475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3505 -8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4355 -10.4522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4495 -9.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2975 -7.0069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3595 -5.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9339 -6.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4355 -12.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2355 -6.0189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.8061 -7.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7948 -6.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4381 -3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2115 -2.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0355 -4.1315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.8975 -3.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1261 -5.0689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.5068 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2161 -5.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1678 -6.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9475 -7.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9855 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3161 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.3548 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3516 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8881 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 2 1 0 0 0 0 - 7 6 1 0 0 0 0 - 2 8 1 1 0 0 0 - 9 4 1 1 0 0 0 - 10 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 10 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 15 12 1 0 0 0 0 - 15 16 1 1 0 0 0 - 17 16 1 0 0 0 0 - 17 18 1 1 0 0 0 - 17 19 1 6 0 0 0 - 20 17 1 0 0 0 0 - 21 20 1 0 0 0 0 - 15 22 1 6 0 0 0 - 23 22 1 0 0 0 0 - 23 1 1 1 0 0 0 - 23 24 1 6 0 0 0 - 25 23 1 0 0 0 0 - 26 25 1 0 0 0 0 - 3 2 1 0 0 0 0 -M END -> -photo - -$$$$ - - -ISIS- 08290109492D - - 2 0 0 0 0 0 0 0 0 0999 V2000 - 2.9250 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9250 -1.1250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -M END -> -pn - -$$$$ - - ACD/Labs0226041849 - - 36 32 0 0 0 0 0 0 0 0 2 V2000 - 4.5310 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -7.9913 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5310 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -7.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -7.1910 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.3808 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -2.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8497 -4.0351 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.7903 -5.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -4.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -3.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8397 -3.2348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6400 -4.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9700 -3.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6400 -5.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6212 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6807 -12.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6212 -13.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2812 -12.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0814 -11.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6707 -11.5868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4709 -12.6463 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.8009 -11.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4709 -14.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9706 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0301 -16.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9706 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6306 -16.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4308 -15.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0201 -15.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8203 -17.0420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.1503 -15.9825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.8203 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 20 1 0 0 0 0 - 23 22 2 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 27 25 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 29 1 0 0 0 0 - 31 29 1 0 0 0 0 - 32 31 2 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 2 0 0 0 0 - 35 34 1 0 0 0 0 - 36 34 1 0 0 0 0 -M CHG 6 2 1 8 -1 11 1 25 1 34 1 35 -1 -M END -> -pos-mobile-or-not - -$$$$ - - -ISIS- 04080317212D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 2.0833 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7958 0.1667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.5083 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0917 0.3417 0.0000 C 0 0 0 0 0 7 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 -A 2 -N+ -A 4 -NH2 -M CHG 1 2 1 -M RAD 1 4 2 -M END -> -pp.007 - -$$$$ - - -ISIS- 04090312382D - - 36 40 0 0 0 0 0 0 0 0999 V2000 - 3.3402 -1.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0564 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7684 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4846 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4846 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7684 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0564 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6282 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6282 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9120 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1958 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1958 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9120 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3402 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6282 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6282 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3402 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0564 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0564 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9417 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2292 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4833 -0.5250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4792 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6250 -0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4500 -0.0333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.2750 -0.0333 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.8500 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0624 -4.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4304 -3.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2240 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4368 -4.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8559 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0687 -5.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4879 -6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6943 -5.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4815 -5.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 7 2 0 0 0 0 - 20 21 1 0 0 0 0 - 2 3 1 0 0 0 0 - 21 22 1 0 0 0 0 - 22 11 1 0 0 0 0 - 3 4 2 0 0 0 0 - 22 23 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 26 2 0 0 0 0 - 5 24 1 0 0 0 0 - 18 27 1 0 0 0 0 - 1 2 1 0 0 0 0 - 8 13 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 13 1 0 0 0 0 - 1 8 1 0 0 0 0 - 14 19 2 0 0 0 0 - 14 15 1 0 0 0 0 - 36 28 1 0 0 0 0 - 28 32 2 0 0 0 0 - 28 27 1 0 0 0 0 - 27 29 2 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 35 1 0 0 0 0 - 35 36 2 0 0 0 0 -G 27 18 -Naph -M CHG 2 25 1 26 -1 -M STY 1 1 SUP -M SLB 1 1 1 -M SAL 1 10 27 28 29 30 31 32 33 34 35 36 -M SBL 1 1 19 -M SMT 1 Naph -M SBV 1 19 -0.8000 0.2100 -M END -> -pp.008 - -$$$$ - - -ISIS- 03050314452D - - 8 9 0 0 0 0 0 0 0 0999 V2000 - 3.7817 -6.1250 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 4.5367 -5.3875 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 4.2433 -7.0775 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 5.2892 -6.9250 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 5.4725 -5.8817 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 6.5167 -5.7317 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 6.2283 -7.4192 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 6.9908 -6.6675 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 6 8 1 0 0 0 0 -M END -> -pp3 - -$$$$ - - NMRgraph08250510242D 1 1.00000 0.00000 0 - - 17 16 0 0 0 0 0 0 0 0 1 V2000 - 1.2700 -1.3700 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7800 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2700 -3.1000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4100 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4100 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7700 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7800 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2800 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7700 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -3.1000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7800 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2800 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7800 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 8 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 3 1 0 0 0 0 - 13 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 14 13 1 0 0 0 0 - 16 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 17 16 1 0 0 0 0 -M END -> -prb1 - -$$$$ - - NMRgraph08250510252D 1 1.00000 0.00000 0 - - 17 16 0 0 0 0 0 0 0 0 1 V2000 - 1.2700 -3.1000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7800 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2700 -1.3700 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4100 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4100 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7700 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7800 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2800 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7700 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1400 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -3.1000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7800 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2800 -4.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2800 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7800 -3.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 8 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 3 1 0 0 0 0 - 13 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 14 13 1 0 0 0 0 - 16 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 17 16 1 0 0 0 0 -M END -> -prb2 - -$$$$ - - ACD/Labs1020041700 - - 9 7 0 0 0 0 0 0 0 0 2 V2000 - 9.5805 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -5.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -3.7308 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 17.3013 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 3 2 0 0 0 0 - 1 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 0 0 0 0 -M CHG 2 2 -1 6 1 -M END -> -Preproc_test - -$$$$ - - -ISIS- 11100316262D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - 0.0542 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8500 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2583 -0.8708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0542 -0.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.0417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4625 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1750 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0000 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2667 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0625 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8583 -1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 6 1 0 0 0 0 - 1 2 2 3 0 0 0 - 6 7 2 0 0 0 0 - 3 4 1 1 0 0 0 - 7 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 5 1 6 0 0 0 - 9 10 2 0 0 0 0 - 3 2 1 4 0 0 0 - 10 11 1 0 0 0 0 -M END -> -print_test - -$$$$ - - -ISIS- 10070312282D - - 6 4 0 0 0 0 0 0 0 0999 V2000 - -3.6335 -6.1922 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - -0.6825 -6.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2684 -6.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0267 -6.1507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9777 -6.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9286 -6.1507 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 2 1 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 -M ISO 2 1 15 6 17 -M END -> -Problem1 - -$$$$ - - ACD/Labs1026041534 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 17.0420 -3.9900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 1 -M END -> -Proton - -$$$$ - - ACD/Labs0126061527 - - 16 12 0 0 0 0 0 0 0 0 2 V2000 - 5.3200 -7.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -7.9913 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7308 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -7.1910 0.0000 V 0 3 0 0 0 0 0 0 0 0 0 0 - 14.4046 -7.1572 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5348 -7.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8153 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9443 -6.6275 0.0000 V 0 5 0 0 0 0 0 0 0 0 0 0 - 6.0188 -13.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -14.1904 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.4296 -11.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5586 -13.3902 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 15.1034 -13.3564 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.2336 -13.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5142 -11.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6431 -12.8266 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 5 2 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 2 0 0 0 0 - 12 11 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 13 2 0 0 0 0 - 16 15 1 0 0 0 0 -M CHG 8 2 -1 4 1 5 1 8 -1 10 -1 12 1 13 1 16 -1 -M END -> -Protonation-Count_Metal_Charge - -$$$$ -5297 - -OEChem-02160607242D - - 79 81 0 1 0 0 0 0 0999 V2000 - 9.2953 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3007 0.8370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.8007 1.7030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8226 1.4951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.7181 0.5006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.6316 0.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8520 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8520 -0.9994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9860 -1.4994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9860 -2.4994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.8520 -2.9994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.7181 -2.4994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.7181 -1.4994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5841 -0.9994 0.0000 O 0 0 0 0 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-6.0998 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3908 1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6500 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 49 1 0 0 0 0 - 2 50 1 0 0 0 0 - 3 51 1 0 0 0 0 - 4 52 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 33 1 0 0 0 0 - 6 34 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 35 2 0 0 0 0 - 8 36 2 0 0 0 0 - 9 17 2 0 0 0 0 - 9 29 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 29 2 0 0 0 0 - 11 19 2 0 0 0 0 - 11 30 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 30 2 0 0 0 0 - 13 21 2 0 0 0 0 - 13 31 1 0 0 0 0 - 14 22 1 0 0 0 0 - 14 31 2 0 0 0 0 - 15 23 2 0 0 0 0 - 15 32 1 0 0 0 0 - 16 24 1 0 0 0 0 - 16 32 2 0 0 0 0 - 17 49 1 0 0 0 0 - 18 49 2 0 0 0 0 - 19 50 1 0 0 0 0 - 20 50 2 0 0 0 0 - 21 51 1 0 0 0 0 - 22 51 2 0 0 0 0 - 23 52 1 0 0 0 0 - 24 52 2 0 0 0 0 - 25 26 2 0 0 0 0 - 25 37 1 0 0 0 0 - 26 38 1 0 0 0 0 - 27 28 2 0 0 0 0 - 27 39 1 0 0 0 0 - 28 40 1 0 0 0 0 - 29 41 1 0 0 0 0 - 30 42 1 0 0 0 0 - 31 43 1 0 0 0 0 - 32 44 1 0 0 0 0 - 33 41 2 3 0 0 0 - 33 45 1 0 0 0 0 - 34 42 2 3 0 0 0 - 34 45 1 0 0 0 0 - 35 43 1 0 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74 1 0 0 0 0 - 7 13 2 0 0 0 0 - 7 14 1 0 0 0 0 - 7 75 1 0 0 0 0 - 8 15 2 0 0 0 0 - 8 16 1 0 0 0 0 - 8 76 1 0 0 0 0 - 9 17 2 0 0 0 0 - 9 18 1 0 0 0 0 - 9 77 1 0 0 0 0 - 10 19 2 0 0 0 0 - 10 20 1 0 0 0 0 - 10 78 1 0 0 0 0 - 11 25 2 0 0 0 0 - 11 79 1 0 0 0 0 - 12 26 2 0 0 0 0 - 12 80 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 81 1 0 0 0 0 - 14 22 2 0 0 0 0 - 14 82 1 0 0 0 0 - 15 23 1 0 0 0 0 - 15 83 1 0 0 0 0 - 16 24 2 0 0 0 0 - 16 84 1 0 0 0 0 - 17 27 1 0 0 0 0 - 17 85 1 0 0 0 0 - 18 30 2 0 0 0 0 - 18 86 1 0 0 0 0 - 19 28 1 0 0 0 0 - 19 87 1 0 0 0 0 - 20 29 2 0 0 0 0 - 20 88 1 0 0 0 0 - 21 32 2 0 0 0 0 - 22 32 1 0 0 0 0 - 23 33 2 0 0 0 0 - 24 33 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 35 1 0 0 0 0 - 26 36 1 0 0 0 0 - 27 34 2 0 0 0 0 - 27 47 1 0 0 0 0 - 28 31 2 0 0 0 0 - 28 48 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 49 1 0 0 0 0 - 30 34 1 0 0 0 0 - 30 50 1 0 0 0 0 - 31 39 1 0 0 0 0 - 32 42 1 0 0 0 0 - 33 43 1 0 0 0 0 - 34 44 1 0 0 0 0 - 35 41 1 0 0 0 0 - 35 57 2 0 0 0 0 - 36 45 2 3 0 0 0 - 36 55 1 0 0 0 0 - 37 40 1 0 0 0 0 - 37 42 2 3 0 0 0 - 37 45 1 0 0 0 0 - 38 41 1 0 0 0 0 - 38 43 2 3 0 0 0 - 38 46 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 89 1 0 0 0 0 - 40 90 1 0 0 0 0 - 44 46 2 3 0 0 0 - 47 51 1 0 0 0 0 - 47 56 1 0 0 0 0 - 48 52 1 0 0 0 0 - 48 58 2 0 0 0 0 - 49 53 1 0 0 0 0 - 49 59 2 0 0 0 0 - 50 54 1 0 0 0 0 - 50 60 2 0 0 0 0 - 51 91 1 0 0 0 0 - 52 92 1 0 0 0 0 - 53 93 1 0 0 0 0 - 54 94 1 0 0 0 0 -M CHG 6 41 -1 48 1 49 1 50 1 55 -1 56 -1 -M END -> -PUBCHEM_COMPOUND_CID-376650 - -$$$$ -4105618 - -OEChem-09210512252D - - 93 95 0 1 0 0 0 0 0999 V2000 - 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6847 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5110 2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6244 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2771 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3904 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2168 2.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 2.7500 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7489 3.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6256 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9828 3.2196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4422 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6822 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4422 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6822 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2382 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6182 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2382 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6182 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5062 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6592 5.0600 0.0000 H 0 0 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1 0 0 0 0 - 15 82 1 0 0 0 0 - 15 83 1 0 0 0 0 - 16 34 1 0 0 0 0 - 16 38 1 0 0 0 0 - 16 84 1 0 0 0 0 - 16 85 1 0 0 0 0 - 17 35 1 0 0 0 0 - 17 38 1 0 0 0 0 - 17 86 1 0 0 0 0 - 17 87 1 0 0 0 0 - 18 36 1 0 0 0 0 - 18 39 1 0 0 0 0 - 18 88 1 0 0 0 0 - 18 89 1 0 0 0 0 - 19 23 2 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 37 1 0 0 0 0 - 21 53 1 0 0 0 0 - 22 25 1 0 0 0 0 - 22 31 1 0 0 0 0 - 23 37 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 40 1 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 2 0 0 0 0 - 27 30 1 0 0 0 0 - 27 32 1 0 0 0 0 - 28 37 2 3 0 0 0 - 29 30 1 0 0 0 0 - 30 46 2 0 0 0 0 - 31 90 1 0 0 0 0 - 32 91 1 0 0 0 0 - 33 41 1 0 0 0 0 - 33 47 2 0 0 0 0 - 34 42 1 0 0 0 0 - 34 48 2 0 0 0 0 - 35 43 1 0 0 0 0 - 35 49 2 0 0 0 0 - 36 44 1 0 0 0 0 - 36 50 2 0 0 0 0 - 40 92 1 0 0 0 0 - 41 93 1 0 0 0 0 - 45 53 1 0 0 0 0 - 51 53 2 0 0 0 0 - 52 53 2 0 0 0 0 -M CHG 4 42 -1 43 -1 44 -1 45 -1 -M END -> -PUBCHEM_COMPOUND_CID-4105618 - -$$$$ -415169 - -OEChem-09200523172D - - 34 35 0 0 0 0 0 0 0999 V2000 - 6.9350 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4708 -0.8329 0.0000 H 0 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2 0 0 0 0 - 4 14 1 0 0 0 0 - 5 17 1 0 0 0 0 - 6 18 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 2 3 0 0 0 - 8 16 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 16 2 3 0 0 0 - 17 29 1 0 0 0 0 - 18 30 1 0 0 0 0 -M END -> -PUBCHEM_COMPOUND_CID-415345 - -$$$$ -4233 - -OEChem-09060515272D - - 89 96 0 0 0 0 0 0 0999 V2000 - 2.0000 4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1537 -4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1324 4.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9419 -4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6332 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6332 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3962 0.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3962 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3705 3.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1357 2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1882 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4729 -3.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8825 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7079 3.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6081 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8791 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6693 4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4344 2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5175 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8022 -4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6174 2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4427 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2874 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5585 -2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0083 2.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9577 2.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0401 -2.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9895 -2.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1037 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1659 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9277 2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9039 -2.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5509 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5509 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4771 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5088 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7225 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2752 1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7542 -1.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2752 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8049 1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8366 -1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1929 1.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2246 -1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0890 0.0417 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 7.9388 0.0417 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.4830 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5148 -1.2569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7012 3.8268 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8245 -3.7981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3975 3.7226 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.2626 -3.7744 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.4781 0.0155 0.0000 Mn 0 1 0 0 0 0 0 0 0 0 0 0 - 2.4420 4.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5652 4.9818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5580 4.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6939 -4.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7379 -4.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6136 -4.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5529 3.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5880 4.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7119 4.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4870 -4.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3631 -4.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3969 -4.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1398 0.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1398 -0.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8896 0.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8913 -0.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9707 3.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9702 1.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9978 -1.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0790 -3.3965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0188 1.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1159 3.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0035 -3.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0626 -1.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8347 4.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8342 2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9113 -2.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9925 -4.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2094 2.5627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3064 4.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1040 -4.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1631 -2.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6408 3.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3146 3.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6751 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3570 -3.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 49 1 0 0 0 0 - 2 50 1 0 0 0 0 - 3 51 1 0 0 0 0 - 4 52 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 33 1 0 0 0 0 - 6 34 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 35 2 0 0 0 0 - 8 36 2 0 0 0 0 - 9 17 2 0 0 0 0 - 9 29 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 29 2 0 0 0 0 - 11 19 2 0 0 0 0 - 11 30 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 30 2 0 0 0 0 - 13 21 2 0 0 0 0 - 13 31 1 0 0 0 0 - 14 22 1 0 0 0 0 - 14 31 2 0 0 0 0 - 15 23 2 0 0 0 0 - 15 32 1 0 0 0 0 - 16 24 1 0 0 0 0 - 16 32 2 0 0 0 0 - 17 49 1 0 0 0 0 - 18 49 2 0 0 0 0 - 19 50 1 0 0 0 0 - 20 50 2 0 0 0 0 - 21 51 1 0 0 0 0 - 22 51 2 0 0 0 0 - 23 52 1 0 0 0 0 - 24 52 2 0 0 0 0 - 25 26 2 0 0 0 0 - 25 37 1 0 0 0 0 - 26 38 1 0 0 0 0 - 27 28 2 0 0 0 0 - 27 39 1 0 0 0 0 - 28 40 1 0 0 0 0 - 29 41 1 0 0 0 0 - 30 42 1 0 0 0 0 - 31 43 1 0 0 0 0 - 32 44 1 0 0 0 0 - 33 41 2 3 0 0 0 - 33 45 1 0 0 0 0 - 34 42 2 3 0 0 0 - 34 45 1 0 0 0 0 - 35 43 1 0 0 0 0 - 35 46 1 0 0 0 0 - 36 44 1 0 0 0 0 - 36 46 1 0 0 0 0 - 37 41 1 0 0 0 0 - 37 47 2 0 0 0 0 - 38 43 2 3 0 0 0 - 38 47 1 0 0 0 0 - 39 42 1 0 0 0 0 - 39 48 2 0 0 0 0 - 40 44 2 3 0 0 0 - 40 48 1 0 0 0 0 - 1 54 1 0 0 0 0 - 1 55 1 0 0 0 0 - 1 56 1 0 0 0 0 - 2 57 1 0 0 0 0 - 2 58 1 0 0 0 0 - 2 59 1 0 0 0 0 - 3 60 1 0 0 0 0 - 3 61 1 0 0 0 0 - 3 62 1 0 0 0 0 - 4 63 1 0 0 0 0 - 4 64 1 0 0 0 0 - 4 65 1 0 0 0 0 - 5 66 1 0 0 0 0 - 6 67 1 0 0 0 0 - 7 68 1 0 0 0 0 - 8 69 1 0 0 0 0 - 9 70 1 0 0 0 0 - 10 71 1 0 0 0 0 - 11 72 1 0 0 0 0 - 12 73 1 0 0 0 0 - 13 74 1 0 0 0 0 - 14 75 1 0 0 0 0 - 15 76 1 0 0 0 0 - 16 77 1 0 0 0 0 - 17 78 1 0 0 0 0 - 18 79 1 0 0 0 0 - 19 80 1 0 0 0 0 - 20 81 1 0 0 0 0 - 21 82 1 0 0 0 0 - 22 83 1 0 0 0 0 - 23 84 1 0 0 0 0 - 24 85 1 0 0 0 0 - 25 86 1 0 0 0 0 - 26 87 1 0 0 0 0 - 27 88 1 0 0 0 0 - 28 89 1 0 0 0 0 -M CHG 7 45 -1 46 -1 49 1 50 1 51 1 52 1 53 3 -M END -> -PUBCHEM_COMPOUND_CID-4233 - -$$$$ -4321486 - -OEChem-09210513142D - - 3 2 0 0 0 0 0 0 0999 V2000 - 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 2 0 0 0 0 -M END -> -PUBCHEM_COMPOUND_CID-4321486 - -$$$$ -445380 - -OEChem-09060515562D - - 89 96 0 0 0 0 0 0 0999 V2000 - 7.4240 3.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7225 3.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4674 -3.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7577 -3.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1769 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0988 3.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9871 3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0193 1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2196 -3.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2045 -1.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0499 -1.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0438 -3.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2654 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1873 4.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8322 4.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8645 2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3646 -4.7175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3496 -2.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9101 -2.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9040 -4.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0701 0.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1522 0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0718 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1522 -0.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4851 4.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4425 5.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5667 4.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4348 4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5580 4.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5652 3.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7596 -5.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6364 -5.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6368 -4.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6292 -4.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6335 -5.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5103 -5.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0671 2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0900 2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0999 -2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1227 -2.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9875 2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7047 3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3895 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1749 2.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8185 -3.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0438 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2134 -2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4442 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6594 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3766 4.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6767 3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4620 2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5253 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7506 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5098 -2.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7406 -4.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0102 2.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1387 2.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0778 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1806 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3383 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8515 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3710 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8842 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3939 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7959 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3939 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8285 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6307 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5901 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6635 -0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5901 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5767 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6457 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5767 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6457 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0259 4.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1982 -4.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0698 -4.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5786 1.2602 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.6113 -1.4129 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.0768 -0.0763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1439 -0.0763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3540 3.8399 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7129 3.7218 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4914 -3.8603 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7734 -3.8699 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5734 -0.1034 0.0000 Ni 0 2 0 0 0 0 0 0 0 0 0 0 - 1 37 1 0 0 0 0 - 2 38 1 0 0 0 0 - 3 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 6 42 1 0 0 0 0 - 7 43 1 0 0 0 0 - 8 44 1 0 0 0 0 - 9 45 1 0 0 0 0 - 10 46 1 0 0 0 0 - 11 47 1 0 0 0 0 - 12 48 1 0 0 0 0 - 13 49 1 0 0 0 0 - 14 50 1 0 0 0 0 - 15 51 1 0 0 0 0 - 16 52 1 0 0 0 0 - 17 53 1 0 0 0 0 - 18 54 1 0 0 0 0 - 19 55 1 0 0 0 0 - 20 56 1 0 0 0 0 - 21 73 1 0 0 0 0 - 22 74 1 0 0 0 0 - 23 75 1 0 0 0 0 - 24 76 1 0 0 0 0 - 25 77 1 0 0 0 0 - 26 77 1 0 0 0 0 - 27 77 1 0 0 0 0 - 28 78 1 0 0 0 0 - 29 78 1 0 0 0 0 - 30 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6.8040 3.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8863 -2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8357 -2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0344 -1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3191 -3.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4544 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7254 -1.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3637 -2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6484 -3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1337 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4047 -2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4795 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2425 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4795 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2425 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9499 2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7740 2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0121 -2.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7502 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5687 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9088 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7575 -2.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8387 -4.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9503 -4.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0093 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9860 1.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7358 1.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9860 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7376 -0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 49 1 0 0 0 0 - 1 52 1 0 0 0 0 - 1 53 1 0 0 0 0 - 1 54 1 0 0 0 0 - 2 50 1 0 0 0 0 - 2 55 1 0 0 0 0 - 2 56 1 0 0 0 0 - 2 57 1 0 0 0 0 - 3 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 3 58 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 4 59 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 60 1 0 0 0 0 - 6 10 2 0 0 0 0 - 6 61 1 0 0 0 0 - 7 11 1 0 0 0 0 - 7 62 1 0 0 0 0 - 8 12 2 0 0 0 0 - 8 63 1 0 0 0 0 - 9 29 2 0 0 0 0 - 9 64 1 0 0 0 0 - 10 29 1 0 0 0 0 - 10 65 1 0 0 0 0 - 11 30 2 0 0 0 0 - 11 66 1 0 0 0 0 - 12 30 1 0 0 0 0 - 12 67 1 0 0 0 0 - 13 14 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-PUBCHEM_COMPOUND_CID-475704 - -$$$$ -637520 - -OEChem-07040520202D - - 22 22 0 0 0 0 0 0 0999 V2000 - 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 12 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 9 2 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 1 14 1 0 0 0 0 - 1 15 1 0 0 0 0 - 2 16 1 0 0 0 0 - 3 17 1 0 0 0 0 - 4 18 1 0 0 0 0 - 5 19 1 0 0 0 0 - 6 20 1 0 0 0 0 - 7 21 1 0 0 0 0 - 8 22 1 0 0 0 0 -M END -> -PUBCHEM_COMPOUND_CID-B_637520 - -$$$$ -7644 - -OEChem-07040516532D - - 22 22 0 0 0 0 0 0 0999 V2000 - 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 12 1 0 0 0 0 - 1 13 1 0 0 0 0 - 1 14 1 0 0 0 0 - 1 15 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 2 16 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 17 1 0 0 0 0 - 4 6 2 0 0 0 0 - 4 18 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 19 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 20 1 0 0 0 0 - 7 8 2 3 0 0 0 - 7 9 1 0 0 0 0 - 7 21 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 22 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 -M END -> -PUBCHEM_COMPOUND_CID-B_7644 - -$$$$ -138083 - -OEChem-07040517352D - - 11 10 0 0 0 0 0 0 0999 V2000 - 3.7321 0.7500 0.0000 O 0 4 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 11 1 0 0 0 0 -M RAD 1 1 2 -M END -> -PUBCHEM_COMPOUND_CID_138083 - -$$$$ -3776 - -OEChem-07040516512D - - 12 11 0 0 0 0 0 0 0999 V2000 - 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 8 1 0 0 0 0 - 2 9 1 0 0 0 0 - 2 10 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 11 1 0 0 0 0 - 4 12 1 0 0 0 0 -M END -> -PUBCHEM_COMPOUND_CID_3776 - -$$$$ -878 - -OEChem-07050506512D - - 65 72 0 0 0 0 0 0 0999 V2000 - 12.0589 11.7841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4588 11.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0509 13.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1615 13.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0271 13.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8142 13.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6063 13.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6725 13.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6507 12.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6043 11.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1241 11.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3752 10.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0986 9.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6931 8.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4993 7.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5905 9.1086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6043 7.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8449 6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0775 7.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2881 7.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3051 8.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0519 9.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5878 9.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3610 10.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8035 15.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8983 10.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7605 10.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8605 5.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0141 15.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0042 17.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7860 17.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5754 17.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5914 15.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4915 9.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8896 9.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5541 10.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8105 11.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4150 11.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6540 4.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6691 3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8900 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0986 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0775 4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1795 11.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7040 11.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9518 10.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6858 9.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1591 9.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4734 10.4580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7735 19.3618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9534 10.6162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9077 1.3882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 10.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4705 11.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4636 9.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3754 19.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1610 19.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7470 20.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9456 12.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9456 9.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3455 10.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8955 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5096 1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2954 1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6535 10.4173 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 - 29 30 1 0 0 0 0 - 7 10 1 0 0 0 0 - 30 31 2 0 0 0 0 - 13 14 1 0 0 0 0 - 31 32 1 0 0 0 0 - 14 15 2 0 0 0 0 - 32 33 2 0 0 0 0 - 25 33 1 0 0 0 0 - 15 17 1 0 0 0 0 - 27 34 2 0 0 0 0 - 34 35 1 0 0 0 0 - 2 3 1 0 0 0 0 - 35 36 2 0 0 0 0 - 16 17 1 0 0 0 0 - 36 37 1 0 0 0 0 - 3 4 2 0 0 0 0 - 37 38 2 0 0 0 0 - 27 38 1 0 0 0 0 - 17 18 2 3 0 0 0 - 28 39 2 0 0 0 0 - 18 19 1 0 0 0 0 - 39 40 1 0 0 0 0 - 19 22 1 0 0 0 0 - 40 41 2 0 0 0 0 - 7 8 1 0 0 0 0 - 41 42 1 0 0 0 0 - 8 9 2 0 0 0 0 - 42 43 2 0 0 0 0 - 28 43 1 0 0 0 0 - 9 11 1 0 0 0 0 - 26 44 2 0 0 0 0 - 19 20 2 0 0 0 0 - 44 45 1 0 0 0 0 - 20 21 1 0 0 0 0 - 45 46 2 0 0 0 0 - 21 23 2 0 0 0 0 - 46 47 1 0 0 0 0 - 4 5 1 0 0 0 0 - 47 48 2 0 0 0 0 - 26 48 1 0 0 0 0 - 1 5 2 0 0 0 0 - 46 49 1 0 0 0 0 - 22 23 1 0 0 0 0 - 31 50 1 0 0 0 0 - 10 11 1 0 0 0 0 - 36 51 1 0 0 0 0 - 23 24 1 0 0 0 0 - 41 52 1 0 0 0 0 - 2 24 2 3 0 0 0 - 49 53 1 0 0 0 0 - 1 2 1 0 0 0 0 - 49 54 2 0 0 0 0 - 6 25 1 0 0 0 0 - 49 55 2 0 0 0 0 - 11 12 2 3 0 0 0 - 50 56 2 0 0 0 0 - 12 26 1 0 0 0 0 - 50 57 2 0 0 0 0 - 12 13 1 0 0 0 0 - 50 58 1 0 0 0 0 - 24 27 1 0 0 0 0 - 51 59 2 0 0 0 0 - 13 16 2 0 0 0 0 - 51 60 2 0 0 0 0 - 18 28 1 0 0 0 0 - 51 61 1 0 0 0 0 - 5 6 1 0 0 0 0 - 52 62 1 0 0 0 0 - 25 29 2 0 0 0 0 - 52 63 2 0 0 0 0 - 6 7 2 3 0 0 0 - 52 64 2 0 0 0 0 -M CHG 1 65 3 -M END -> -PUBCHEM_SUBSTANCE_ID_878 - -$$$$ - - -CPSS- 1212901506 - - 6 6 0 0 0 0 0 0 0 0 0 - -3.1200 0.1600 0.0000 C 0 0 0 0 0 0 0 - -3.1200 0.9400 0.0000 C 0 0 0 0 0 0 0 - -2.3300 1.5800 0.0000 N 0 0 0 0 0 0 0 - -1.2800 1.0500 0.0000 C 0 0 0 0 0 0 0 - -1.3300 0.0800 0.0000 C 0 0 0 0 0 0 0 - -2.2700 -0.5700 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 1 0 0 - 2 3 2 0 1 0 0 - 3 4 1 0 1 0 0 - 5 6 1 0 1 0 0 - 6 1 2 0 1 0 0 - 5 4 2 0 1 0 0 -> -PYRIDINE - -$$$$ - - ACD/Labs0116041240 - - 9 8 0 0 0 0 0 0 0 0 1 V2000 - 8.2406 -8.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0074 -8.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6058 -6.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4232 -7.5228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8390 -6.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2547 -7.5228 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0721 -6.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6705 -8.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4373 -8.9386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 6 2 0 0 0 0 -M END -> -Pyrophosphoric_acid - -$$$$ - - ACD/Labs0414041117 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 3.7195 -9.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -10.9218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8397 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -q1 - -$$$$ - - ACD/Labs0414041117 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 11.8686 -9.9299 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.5993 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3996 -11.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9888 -4.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 -M CHG 1 1 -1 -M END -> -q2 - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 143822 - - 17 16 0 0 0 0 0 0 0 0 0 - -65.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -48.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -65.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -48.0000 34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 30.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 48.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 30.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 48.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -30.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -12.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -30.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -12.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 15.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 - 12.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 12.0000 31.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 65.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 65.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 11 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 14 2 0 0 0 0 - 6 17 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 16 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 13 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 1 0 0 0 0 -> -Q3 - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 195067 - - 7 7 0 0 0 0 0 0 0 0 0 - -9.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -27.0000 11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - 9.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 27.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 46.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -46.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -36.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 7 1 0 0 0 0 -> -QM - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 158954 - - 7 7 0 0 0 0 0 0 0 0 0 - -30.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -10.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -21.0000 8.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - -21.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -3.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 14.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 30.0000 39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 -> -QN - -$$$$ - - -ISIS- 04080317152D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 2.0833 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7958 0.1667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.5083 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0917 0.3417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 -A 2 -N+ -M CHG 2 2 1 4 1 -M END -> -qq.000 - -$$$$ - - -ISIS- 01260412052D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 4.0208 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8292 -0.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6792 -2.9750 0.0000 C 0 0 0 0 0 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20.6795 C 0 0 1 0 0 0 0 0 0 0 0 0 - 21.8367 -10.5491 19.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 - 21.8072 -9.3167 19.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8945 -11.9564 21.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9451 -11.4504 18.8201 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5210 -8.5622 19.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6953 -7.1090 18.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6057 -5.8945 17.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1126 -7.2105 17.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3459 -3.7105 15.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6372 -3.4041 14.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3941 -4.4951 14.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 - 17.6227 -4.1664 14.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0201 -12.6804 17.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8452 -16.8493 16.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1156 -17.7601 16.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0825 -18.8601 16.8382 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.2431 -19.5094 16.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2604 -18.9097 17.1235 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4051 -19.5405 17.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.4589 -18.6946 17.3476 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.4473 -18.2387 18.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8697 -19.4408 17.0703 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9145 -18.1956 17.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8013 -17.4226 15.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.9149 -18.1903 14.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2376 -19.2177 14.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6218 -17.6954 13.7761 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7184 -18.4222 12.6908 C 0 0 1 0 0 0 0 0 0 0 0 0 - 15.9901 -18.7612 12.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6243 -19.3360 13.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8757 -19.6660 13.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 - 17.9612 -20.5067 12.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5605 -20.1560 10.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6475 -20.9729 9.9353 C 0 0 2 0 0 0 0 0 0 0 0 0 - 18.9129 -21.2914 9.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5573 -21.8397 10.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8039 -22.1728 10.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 - 21.3772 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25.1562 -17.3887 12.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6889 -16.5479 13.4506 N 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9416 -16.7095 13.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 - 29.3990 -17.8933 13.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1313 -17.9170 12.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5744 -19.0506 11.9365 C 0 0 2 0 0 0 0 0 0 0 0 0 - 31.8622 -18.9597 11.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6797 -18.5351 12.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9352 -18.4353 12.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 - 34.6614 -17.7545 12.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1159 -16.5579 13.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4898 -15.6946 14.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7256 -14.7709 14.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8945 -15.0580 13.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1178 -16.1632 12.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4549 -19.6320 11.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.9380 -20.3088 10.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4179 -21.4852 10.6098 C 0 0 1 0 0 0 0 0 0 0 0 0 - 35.7028 -21.3796 10.2273 C 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 - 1 2 1 0 0 0 0 - 3 5 1 0 0 0 0 -M END -> -qq.008 - -$$$$ - - -ISIS- 07230115552D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - 4.1125 -1.2500 0.0000 N 0 3 0 0 0 7 0 0 0 0 0 0 -M CHG 1 1 1 -M END -> -qq2 - -$$$$ - - -ISIS- 11190316372D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - -0.4750 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0667 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7292 -0.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.1375 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3125 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1375 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3000 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -qs - -$$$$ - - -ISIS- 01310515202D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - -1.5333 3.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5000 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3250 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5818 3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0875 3.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7526 3.1549 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 2 1 0 0 0 0 - 1 6 1 0 0 0 0 -M END -> -r01 - -$$$$ - - -ISIS- 01310515212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 0.6500 1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0147 -0.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3556 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3212 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0792 0.7385 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7448 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 2 2 0 0 0 0 - 1 5 1 0 0 0 0 -M END -> -r02 - -$$$$ - - -ISIS- 01310515212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - -0.4542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4583 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3708 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3667 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0458 -3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7750 -3.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 1 3 2 0 0 0 0 - 4 6 2 0 0 0 0 -M END -> -R03 - -$$$$ - - -ISIS- 01310515222D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -0.8334 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0084 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2484 -6.0284 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.4209 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0859 -6.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4292 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9583 -5.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -R04 - -$$$$ - - -ISIS- 01310515222D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -0.7542 -9.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0708 -9.8375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3276 -9.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3417 -8.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0067 -9.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3500 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4750 -10.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -R05 - -$$$$ - - -ISIS- 01310515232D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -1.4139 -12.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4151 -13.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7003 -13.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0162 -13.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0133 -12.2547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7021 -11.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7083 -11.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 -M END -> -R06 - -$$$$ - - -ISIS- 01310515242D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -1.1000 -17.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2750 -17.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0182 -16.7826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6875 -16.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3526 -16.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6958 -15.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6917 -16.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4125 -15.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 8 2 0 0 0 0 -M END -> -R07 - -$$$$ - - -ISIS- 01310515242D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -1.2875 -21.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4625 -21.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2057 -20.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8750 -20.4625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.5401 -20.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8833 -19.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 -19.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 2 0 0 0 0 -M END -> -R08 - -$$$$ - - -ISIS- 01310515242D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -1.0584 -25.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2334 -25.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0234 -25.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6459 -24.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3109 -25.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6542 -23.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3708 -23.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 2 0 0 0 0 -M END -> -R09 - -$$$$ - - -ISIS- 03030318532D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 0.4292 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4917 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2417 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3250 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 -M END -> -r1 - -$$$$ - - -ISIS- 01310515252D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 6.4250 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2500 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5068 -0.2576 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8375 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1724 -0.2576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8292 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2167 0.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1125 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 8 2 0 0 0 0 -M END -> -R10 - -$$$$ - - -ISIS- 10190217492D - - 38 39 0 0 0 0 0 0 0 0 9 V2000 - 0.9333 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1854 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1916 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1792 -0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9271 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3041 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9417 0.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2000 -1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0500 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4208 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1708 -0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7000 -0.0042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1667 0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2292 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2292 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8826 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5338 0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5314 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8780 1.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2268 1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1750 1.6667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.1750 2.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7042 1.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8208 2.0458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5750 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9250 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5750 2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6000 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3208 0.7667 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - -1.9708 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6750 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7000 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9500 -1.1833 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9500 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9500 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7000 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 2 0 0 0 0 - 12 15 1 0 0 0 0 - 15 20 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 20 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 16 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 30 1 0 0 0 0 - 7 31 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 8 35 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 37 1 0 0 0 0 - 35 38 1 0 0 0 0 -A 25 -N+ -A 26 -O- -A 28 -N+ -A 30 -O- -M END -> -r103803 - -$$$$ - - -ISIS- 01310515252D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 6.5020 -3.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1611 -3.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8379 -3.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5959 -2.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7719 -2.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7000 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6333 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -R11 - -$$$$ - - -ISIS- 01310515262D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 6.3770 -5.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0361 -6.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7129 -5.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4709 -4.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6469 -4.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5083 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0292 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -R12 - -$$$$ - - -ISIS- 01310515262D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 6.3145 -8.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9736 -8.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6504 -8.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4084 -7.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5844 -7.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4458 -8.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 -M END -> -R13 - -$$$$ - - -ISIS- 01310515272D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 6.2853 -10.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9444 -11.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6212 -10.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3792 -9.9073 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.5552 -9.8962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4167 -10.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9375 -11.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9625 -9.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 8 1 0 0 0 0 -M END -> -R14 - -$$$$ - - -ISIS- 01310515272D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - 6.5311 -14.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1902 -14.7999 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.8670 -14.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6251 -13.5365 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8010 -13.5254 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7292 -14.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6625 -14.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2125 -12.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0333 -12.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1833 -15.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 2 3 1 0 0 0 0 - 5 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 10 1 0 0 0 0 -M END -> -R15 - -$$$$ - - -ISIS- 01310515282D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 6.4875 -18.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3125 -18.7834 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.5693 -17.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9000 -17.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2349 -17.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8917 -16.6875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8917 -19.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -R16 - -$$$$ - - -ISIS- 01310515282D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 6.6041 -21.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5000 -21.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6859 -21.1909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0166 -20.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3516 -21.1909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0083 -19.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 -M END -> -R17 - -$$$$ - - -ISIS- 01310515292D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 6.2736 -24.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2724 -25.1023 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.9872 -25.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7037 -25.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7008 -24.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9854 -23.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5542 -23.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5542 -25.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -R18 - -$$$$ - - -ISIS- 01310515292D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 14.9152 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9141 -0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6289 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3453 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3425 0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6271 0.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1958 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1958 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -R19 - -$$$$ - - -ISIS- 01310515302D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 15.1944 -2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1932 -2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9081 -3.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6245 -2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6216 -2.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9063 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2208 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4750 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -R20 - -$$$$ - - -ISIS- 01310515302D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 14.0666 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8916 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1484 -5.9076 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.4791 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8141 -5.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4708 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8583 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7542 -4.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 8 1 0 0 0 0 -M END -> -R21 - -$$$$ - - -ISIS- 01310515312D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 14.7611 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7599 -8.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4747 -9.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1912 -8.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1883 -7.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4729 -7.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7875 -7.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0417 -9.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -R22 - -$$$$ - - -ISIS- 01310515312D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 15.0541 -12.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8791 -12.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1359 -11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4666 -10.8625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.8016 -11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4583 -10.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7417 -9.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0292 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0250 -10.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 7 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 8 9 1 0 0 0 0 -M END -> -R23 - -$$$$ - - -ISIS- 01310515322D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 14.2228 -14.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8819 -14.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5587 -14.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3167 -13.5157 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.4927 -13.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3542 -14.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9000 -12.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4750 -14.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3500 -15.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 6 9 1 0 0 0 0 -M END -> -R24 - -$$$$ - - -ISIS- 01310515322D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 14.3541 -19.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1791 -19.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4359 -18.2659 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 14.7666 -17.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1016 -18.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7583 -16.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1458 -17.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0417 -16.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4708 -16.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 8 2 0 0 0 0 - 3 4 1 0 0 0 0 - 6 9 1 0 0 0 0 -M END -> -R25 - -$$$$ - - -ISIS- 01310515332D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 14.5645 -21.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2236 -21.8041 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 15.9004 -21.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6584 -20.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8344 -20.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2167 -22.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8458 -21.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8417 -22.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 3 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -R26 - -$$$$ - - -ISIS- 01310515342D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 14.8333 -25.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6583 -25.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9151 -24.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2458 -24.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5808 -24.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6250 -24.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8625 -24.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 - 5 7 1 0 0 0 0 -M END -> -R27 - -$$$$ - - -ISIS- 01310515342D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -0.0667 1.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7583 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0151 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3458 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3192 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7250 2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0375 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6583 0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 8 1 0 0 0 0 -M END -> -R28 - -$$$$ - - -ISIS- 01310515352D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - -0.1084 -1.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7166 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9734 -1.1284 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3041 -0.6417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3609 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1208 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1625 -0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7000 -2.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2958 0.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7667 -0.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 6 2 0 0 0 0 - 5 7 2 0 0 0 0 - 2 3 1 0 0 0 0 - 1 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 10 1 0 0 0 0 -M END -> -R29 - -$$$$ - - -ISIS- 03030318532D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 0.3707 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8963 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7436 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6530 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 -M END -> -r3 - -$$$$ - - -ISIS- 01310515352D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -0.1292 -5.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6958 -5.6834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9526 -4.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2833 -4.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3817 -4.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1000 -4.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2750 -3.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 -M END -> -R30 - -$$$$ - - -ISIS- 01310515362D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 0.3041 -9.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1291 -9.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3859 -8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7166 -7.8417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.0516 -8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6667 -7.9125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7083 -7.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1792 -8.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 8 1 0 0 0 0 -M END -> -R31 - -$$$$ - - -ISIS- 01310515362D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -0.1042 -12.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7208 -12.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9776 -11.5867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3083 -11.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.3567 -11.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0750 -11.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3000 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 -M END -> -R32 - -$$$$ - - -ISIS- 01310515372D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 0.3916 -15.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2166 -15.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4734 -14.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8041 -13.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1391 -14.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5792 -14.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2667 -14.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -R33 - -$$$$ - - -ISIS- 01310515372D - - 9 10 0 0 0 0 0 0 0 0999 V2000 - -0.0687 -16.9897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0699 -17.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6449 -18.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3614 -17.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3585 -16.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6431 -16.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8672 -18.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8528 -16.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3423 -17.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 2 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 7 1 0 0 0 0 -M END -> -R34 - -$$$$ - - -ISIS- 01310515382D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 0.1479 -20.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1468 -21.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8616 -21.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5780 -21.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5752 -20.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8598 -20.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6506 -21.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6361 -20.1499 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.1256 -20.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0542 -19.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 7 2 0 0 0 0 - 4 5 2 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -R35 - -$$$$ - - -ISIS- 01310515382D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 0.2771 -23.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2760 -24.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9908 -25.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7072 -24.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7044 -23.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9890 -23.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5214 -24.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5069 -23.6207 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9964 -24.2837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9250 -22.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 7 2 0 0 0 0 - 4 5 2 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -R36 - -$$$$ - - -ISIS- 01310515402D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 8.7688 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7676 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4824 0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1989 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1960 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4806 2.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9703 1.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9847 2.3584 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.4952 1.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5667 3.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 7 2 0 0 0 0 - 4 5 2 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -R37 - -$$$$ - - -ISIS- 01310515402D - - 9 10 0 0 0 0 0 0 0 0999 V2000 - 8.3604 -0.6647 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.3593 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0741 -1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7905 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7877 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0723 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5619 -1.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5764 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0869 -1.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 2 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 7 1 0 0 0 0 -M END -> -R38 - -$$$$ - - -ISIS- 01310515412D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 8.6457 -3.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4447 -3.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0975 -3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2954 -4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1107 -4.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6631 -4.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4711 -4.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4667 -4.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2500 -3.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 4 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 5 7 1 0 0 0 0 - 6 7 2 0 0 0 0 - 1 4 1 0 0 0 0 - 4 8 2 0 0 0 0 - 8 9 1 0 0 0 0 -M END -> -R39 - -$$$$ - - -ISIS- 03040312252D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 5.7124 -5.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2380 -6.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0853 -7.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9947 -4.7055 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 -M ISO 1 4 13 -M END -> -r4 - -$$$$ - - -ISIS- 01310515412D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 8.3504 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7640 -7.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5895 -7.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0024 -7.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5838 -6.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7597 -6.3576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2167 -5.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9917 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5250 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M END -> -R40 - -$$$$ - - -ISIS- 02010513362D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 5.5629 -6.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9765 -7.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8020 -7.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2149 -6.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7963 -6.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9722 -6.2368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4000 -5.6167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2042 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7375 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 2 6 1 7 -1 -M END -> -R41 - -$$$$ - - -ISIS- 01310515442D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 8.5421 -10.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9557 -10.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7811 -10.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1941 -10.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7755 -9.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9514 -9.3035 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.4083 -8.6542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.1833 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7167 -10.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 2 6 1 7 -1 -M END -> -R42 - -$$$$ - - -ISIS- 01310515442D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 8.8254 -12.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2390 -13.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0645 -13.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4774 -12.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0588 -11.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2347 -11.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6917 -11.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0000 -12.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9833 -14.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 1 0 0 0 0 - 1 8 1 0 0 0 0 - 2 9 1 0 0 0 0 -M END -> -R43 - -$$$$ - - -ISIS- 01310515452D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 8.3838 -16.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7973 -16.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6228 -16.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0357 -16.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6171 -15.5491 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7930 -15.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2958 -14.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5583 -16.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0250 -14.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 2 0 0 0 0 - 1 8 1 0 0 0 0 - 5 9 1 0 0 0 0 -M END -> -R44 - -$$$$ - - -ISIS- 01310515452D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 8.2129 -19.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6265 -20.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4520 -20.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8649 -19.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4463 -18.5949 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6222 -18.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1250 -17.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8542 -17.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 2 0 0 0 0 - 5 8 1 0 0 0 0 -M END -> -R45 - -$$$$ - - -ISIS- 01310515462D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 8.1129 -21.4215 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 8.5265 -22.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3520 -22.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7649 -21.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3463 -20.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5222 -20.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2875 -21.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5875 -21.4167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 8 2 0 0 0 0 -M END -> -R46 - -$$$$ - - -ISIS- 01310515472D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 8.1311 -24.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7902 -24.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4670 -24.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2251 -23.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4010 -23.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1792 -24.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4125 -24.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 6 1 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -R47 - -$$$$ - - -ISIS- 01310515472D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 7.9020 -26.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5611 -26.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2379 -26.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9959 -25.3865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1719 -25.3754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9500 -26.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1833 -26.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 6 1 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -R48 - -$$$$ - - -ISIS- 03040312302D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 5.7582 -5.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2838 -6.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9853 -7.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7072 -5.5638 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 -M ISO 1 4 13 -M END -> -r5 - -$$$$ - - -ISIS- 03040312302D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 5.7582 -5.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2838 -6.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5145 -5.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7072 -5.5638 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 -M ISO 1 4 13 -M END -> -r6 - -$$$$ - - ACD/Labs1109051132 - - 12 13 0 0 0 0 0 0 0 0 3 V2000 - 8.1739 -12.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5039 -12.2965 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 - 10.1689 -11.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1689 -13.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5039 -14.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1739 -9.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5089 -11.1447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1789 -11.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4989 -11.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1639 -9.9929 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.1639 -12.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4989 -13.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 7 1 0 0 0 0 - 1 7 2 0 0 0 0 - 9 3 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 2 0 0 0 0 - 4 12 1 0 0 0 0 - 2 11 1 0 0 0 0 -M RAD 1 5 2 -M CHG 2 7 1 10 -1 -M END -> -Rad-01 - -$$$$ - - ACD/Labs1109051133 - - 9 9 0 0 0 0 0 0 0 0 2 V2000 - 8.1512 -7.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1512 -8.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9994 -6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9994 -9.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8476 -7.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8476 -8.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 5 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 4 1 0 0 0 0 -M RAD 3 7 2 8 2 9 2 -M END -> -Rad-02 - -$$$$ - - ACD/Labs1109051133 - - 20 21 0 0 0 0 0 0 0 0 3 V2000 - 13.4833 -5.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3676 -12.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8138 -12.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0370 -9.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0370 -14.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8138 -16.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3676 -7.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1444 -9.9273 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.6981 -9.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4833 -9.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7064 -7.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7064 -12.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4833 -14.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0504 -5.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4783 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6603 -1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5418 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7064 -16.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1527 -16.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3759 -14.1644 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 2 8 2 0 0 0 0 - 10 4 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 2 0 0 0 0 - 5 13 1 0 0 0 0 - 1 11 2 0 0 0 0 - 14 1 1 0 0 0 0 - 15 1 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 14 2 0 0 0 0 - 16 17 1 0 0 0 0 - 18 13 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 1 0 0 0 0 -M RAD 1 6 2 -M CHG 2 8 1 20 -1 -M END -> -Rad-03 - -$$$$ - - ACD/Labs1109051133 - - 12 11 0 0 0 0 0 0 0 0 3 V2000 - 7.4503 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8497 -7.9913 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.2605 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -7.4503 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.3113 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 7 1 0 0 0 0 - 1 7 2 0 0 0 0 - 9 3 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 2 0 0 0 0 -M RAD 1 5 2 -M CHG 2 7 1 10 -1 -M END -> -Rad-04 - -$$$$ - - ACD/Labs1109051133 - - 12 12 0 0 0 0 0 0 0 0 3 V2000 - 11.1226 -19.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4247 -19.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5757 -17.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5757 -21.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4247 -23.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1226 -15.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9715 -17.4322 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.6694 -17.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8778 -17.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0289 -15.4385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 18.0289 -19.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8778 -21.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 7 1 0 0 0 0 - 1 7 2 0 0 0 0 - 9 3 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 2 0 0 0 0 - 4 12 1 0 0 0 0 -M RAD 1 5 2 -M CHG 2 7 1 10 -1 -M END -> -Rad-05 - -$$$$ - - ACD/Labs1101051041 - - 12 12 0 0 0 0 0 0 0 0 3 V2000 - 7.1551 -11.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4572 -11.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6083 -9.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6083 -13.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4572 -15.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1551 -7.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0041 -9.9031 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7019 -9.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9104 -9.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0614 -7.9094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.0614 -11.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9104 -13.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 8 7 1 0 0 0 0 - 1 7 2 0 0 0 0 - 9 3 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 2 0 0 0 0 - 4 12 1 0 0 0 0 -M RAD 1 5 2 -M CHG 2 7 1 10 -1 -M END -> -Rad-05a - -$$$$ - - ACD/Labs1110051317 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 3.9900 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -16.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -16.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -19.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 2 0 0 0 0 -M RAD 1 1 2 -M END -> -Rad-06 - -$$$$ - - -CPSS- 1212901453 - - 3 2 0 0 0 0 0 0 0 0 0 - -3.9700 0.7400 0.0000 C 0 0 0 0 0 0 0 - -3.4100 1.4100 0.0000 C 0 4 0 0 0 0 0 - -2.4200 0.6600 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 3 2 1 0 2 0 0 -> -RADICAL.000 - -$$$$ - - -ISIS- 03280212392D - - 54 72 0 0 0 0 0 0 0 0999 V2000 - -0.7250 -5.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.5792 -4.1917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.6000 -6.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.2417 -3.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.9292 -6.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9208 -2.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.4292 -7.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5542 -4.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1458 -3.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1292 -7.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.0208 -8.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7667 -3.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.5792 -7.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.0167 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.1125 -6.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2083 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9542 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3917 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2375 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0500 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8917 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7817 -5.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6917 -4.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5167 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3292 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0417 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0292 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3458 -14.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.9583 -13.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.9792 -15.1958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.6208 -12.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.3083 -15.1667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.3000 -11.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.8083 -16.2583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.8958 -13.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5250 -12.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5083 -16.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4000 -17.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1458 -12.7917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.9583 -16.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.3958 -13.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.4917 -15.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.5875 -14.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3333 -14.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7708 -13.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4292 -14.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6125 -13.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2708 -15.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4026 -14.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3125 -13.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8958 -12.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7083 -17.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4208 -13.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4083 -15.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 22 1 1 0 0 0 - 6 9 1 1 0 0 0 - 23 1 1 1 0 0 0 - 2 8 1 1 0 0 0 - 12 24 1 0 0 0 0 - 3 10 1 1 0 0 0 - 13 25 1 0 0 0 0 - 10 11 1 0 0 0 0 - 14 26 1 0 0 0 0 - 7 11 1 1 0 0 0 - 15 27 1 0 0 0 0 - 1 2 1 0 0 0 0 - 12 9 1 1 0 0 0 - 28 29 1 0 0 0 0 - 6 12 1 0 0 0 0 - 28 30 1 0 0 0 0 - 3 5 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 35 1 1 0 0 0 - 30 37 1 1 0 0 0 - 7 13 1 0 0 0 0 - 30 32 1 0 0 0 0 - 31 35 1 1 0 0 0 - 32 37 1 1 0 0 0 - 13 11 1 1 0 0 0 - 31 33 1 0 0 0 0 - 4 8 1 1 0 0 0 - 32 34 1 0 0 0 0 - 14 12 1 0 0 0 0 - 5 10 1 1 0 0 0 - 35 36 1 0 0 0 0 - 33 36 1 1 0 0 0 - 13 15 1 0 0 0 0 - 37 38 1 0 0 0 0 - 34 38 1 1 0 0 0 - 14 16 1 1 0 0 0 - 39 36 1 1 0 0 0 - 33 39 1 0 0 0 0 - 15 16 1 1 0 0 0 - 34 40 1 0 0 0 0 - 40 38 1 1 0 0 0 - 4 6 1 0 0 0 0 - 41 39 1 0 0 0 0 - 14 17 1 6 0 0 0 - 40 42 1 0 0 0 0 - 15 17 1 6 0 0 0 - 41 43 1 1 0 0 0 - 42 43 1 1 0 0 0 - 1 3 1 0 0 0 0 - 41 44 1 6 0 0 0 - 42 44 1 6 0 0 0 - 9 18 1 0 0 0 0 - 36 45 1 0 0 0 0 - 5 7 1 0 0 0 0 - 46 38 1 0 0 0 0 - 19 18 1 0 0 0 0 - 47 33 1 0 0 0 0 - 19 11 1 0 0 0 0 - 34 48 1 0 0 0 0 - 28 49 1 1 0 0 0 - 20 6 1 0 0 0 0 - 50 28 1 1 0 0 0 - 2 4 1 0 0 0 0 - 39 51 1 0 0 0 0 - 21 20 1 0 0 0 0 - 40 52 1 0 0 0 0 - 7 21 1 0 0 0 0 - 41 53 1 0 0 0 0 - 8 9 1 0 0 0 0 - 42 54 1 0 0 0 0 - 47 46 1 0 0 0 0 - 45 48 1 0 0 0 0 -M END -> -reflect - -$$$$ - - -ISIS- 03280213002D - - 54 72 0 0 0 0 0 0 0 0999 V2000 - -0.7250 -5.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.0083 -3.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.2583 -7.3083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.7708 -1.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.8333 -7.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.6125 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.1125 -7.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.1167 -1.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9583 -2.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7750 -8.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3042 -8.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7667 -3.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7667 -7.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.0167 -4.5583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.1125 -6.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2083 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9542 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4917 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3667 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5542 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4583 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7817 -5.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6917 -4.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7375 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3292 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3292 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0292 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0250 -14.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.3083 -12.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.5583 -16.6458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.4708 -11.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.5333 -17.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.3125 -12.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.8125 -17.3042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8167 -11.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6583 -11.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4750 -17.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0042 -18.2083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4667 -13.1167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.4667 -16.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.7167 -13.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.8125 -15.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9083 -15.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6542 -14.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0833 -13.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0667 -16.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1458 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6458 -15.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0817 -14.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9917 -13.6167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4375 -12.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0292 -17.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0292 -13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7292 -16.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 22 1 1 0 0 0 - 6 9 1 1 0 0 0 - 23 1 1 1 0 0 0 - 2 8 1 1 0 0 0 - 12 24 1 0 0 0 0 - 3 10 1 1 0 0 0 - 13 25 1 0 0 0 0 - 10 11 1 0 0 0 0 - 14 26 1 0 0 0 0 - 7 11 1 1 0 0 0 - 15 27 1 0 0 0 0 - 1 2 1 0 0 0 0 - 12 9 1 1 0 0 0 - 28 29 1 0 0 0 0 - 12 6 1 6 0 0 0 - 28 30 1 0 0 0 0 - 3 5 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 35 1 1 0 0 0 - 30 37 1 1 0 0 0 - 13 7 1 6 0 0 0 - 30 32 1 0 0 0 0 - 31 35 1 1 0 0 0 - 32 37 1 1 0 0 0 - 13 11 1 1 0 0 0 - 31 33 1 0 0 0 0 - 4 8 1 1 0 0 0 - 32 34 1 0 0 0 0 - 14 12 1 0 0 0 0 - 5 10 1 1 0 0 0 - 35 36 1 0 0 0 0 - 33 36 1 1 0 0 0 - 13 15 1 0 0 0 0 - 37 38 1 0 0 0 0 - 34 38 1 1 0 0 0 - 14 16 1 1 0 0 0 - 39 36 1 1 0 0 0 - 39 33 1 6 0 0 0 - 15 16 1 1 0 0 0 - 40 34 1 6 0 0 0 - 40 38 1 1 0 0 0 - 4 6 1 0 0 0 0 - 41 39 1 0 0 0 0 - 14 17 1 6 0 0 0 - 40 42 1 0 0 0 0 - 15 17 1 6 0 0 0 - 41 43 1 1 0 0 0 - 42 43 1 1 0 0 0 - 1 3 1 0 0 0 0 - 41 44 1 6 0 0 0 - 42 44 1 6 0 0 0 - 9 18 1 0 0 0 0 - 36 45 1 0 0 0 0 - 5 7 1 0 0 0 0 - 46 38 1 0 0 0 0 - 19 18 1 0 0 0 0 - 47 33 1 0 0 0 0 - 19 11 1 0 0 0 0 - 34 48 1 0 0 0 0 - 28 49 1 1 0 0 0 - 20 6 1 0 0 0 0 - 50 28 1 1 0 0 0 - 2 4 1 0 0 0 0 - 39 51 1 0 0 0 0 - 21 20 1 0 0 0 0 - 40 52 1 0 0 0 0 - 7 21 1 0 0 0 0 - 41 53 1 0 0 0 0 - 8 9 1 0 0 0 0 - 42 54 1 0 0 0 0 - 45 48 1 0 0 0 0 - 47 46 1 0 0 0 0 -M END -> -reflect2 - -$$$$ - - ACD/Labs0204051045 - - 8 6 0 0 0 0 0 0 0 0 1 V2000 - 5.8610 -9.0508 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0188 -13.3902 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4791 -11.7897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4791 -14.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 -M END -> -rel_eq - -$$$$ - - ACD/Labs0204050828 - - 8 6 0 0 0 0 0 0 0 0 1 V2000 - 5.8610 -9.0508 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5448 -8.6337 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6751 -8.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -7.0332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -9.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 6 8 1 1 0 0 0 -M END -> -rel_neq - -$$$$ - - ACD/Labs0204050923 - - 9 6 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -9.0508 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5448 -8.6337 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6751 -8.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -7.0332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0051 -9.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -4.5310 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 6 8 1 1 0 0 0 -M CHG 1 9 1 -M END -> -rel_neq_p - -$$$$ - - -ISIS- 06250111082D - - 45 49 0 0 0 0 0 0 0 0999 V2000 - 8.0791 -5.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.0791 -6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.6823 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6823 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8745 -4.9041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.4750 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4750 -6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2703 -6.7625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2703 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -6.7666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.6750 -7.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.4745 -8.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2823 -7.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -7.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8745 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8745 -6.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0511 -7.3016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5662 -8.0912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.9986 -8.9038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9285 -8.9327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4134 -8.1431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.9767 -7.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9916 -7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5583 -9.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0500 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3666 -8.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9208 -10.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -8.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4708 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2666 -5.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8666 -3.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2083 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5250 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1791 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8375 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4916 -3.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.2958 -3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4916 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8666 -5.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7041 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3916 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18 23 1 0 0 0 0 - 19 20 1 1 0 0 0 - 20 21 1 0 0 0 0 - 22 21 1 1 0 0 0 - 22 23 1 0 0 0 0 - 6 7 1 0 0 0 0 - 20 24 1 0 0 0 0 - 1 2 1 0 0 0 0 - 19 25 1 0 0 0 0 - 10 7 1 0 0 0 0 - 18 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 22 27 1 4 0 0 0 - 15 27 1 4 0 0 0 - 12 13 1 0 0 0 0 - 21 28 1 0 0 0 0 - 13 8 1 0 0 0 0 - 10 29 1 1 0 0 0 - 14 15 1 0 0 0 0 - 11 30 1 6 0 0 0 - 7 31 1 6 0 0 0 - 3 4 1 0 0 0 0 - 8 32 1 1 0 0 0 - 4 5 1 0 0 0 0 - 2 33 1 6 0 0 0 - 6 9 1 0 0 0 0 - 1 34 1 1 0 0 0 - 14 17 1 0 0 0 0 - 5 35 1 0 0 0 0 - 15 16 1 0 0 0 0 - 35 36 1 6 0 0 0 - 16 11 1 0 0 0 0 - 35 37 1 0 0 0 0 - 10 17 1 0 0 0 0 - 37 38 1 0 0 0 0 - 18 19 1 1 0 0 0 - 38 39 1 0 0 0 0 - 7 8 1 0 0 0 0 - 39 40 1 0 0 0 0 - 8 2 1 0 0 0 0 - 40 41 1 0 0 0 0 - 1 9 1 0 0 0 0 - 40 42 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 43 1 6 0 0 0 - 5 1 1 0 0 0 0 - 26 44 2 0 0 0 0 - 2 3 1 0 0 0 0 - 26 45 1 0 0 0 0 -M END -> -relative - -$$$$ - - -ISIS- 06250110262D - - 50 54 0 0 0 0 0 0 0 0999 V2000 - 8.0791 -5.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.0791 -6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.6823 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6823 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8745 -4.9041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.4750 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4750 -6.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2703 -6.7625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2703 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -6.7666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.6750 -7.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.4745 -8.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2823 -7.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -6.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -7.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8745 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8745 -6.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0511 -7.3016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5662 -8.0912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.9986 -8.9038 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9285 -8.9327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4134 -8.1431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.9767 -7.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9916 -7.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5583 -9.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0500 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3666 -8.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9208 -9.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6750 -8.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4708 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2666 -5.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 -7.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0750 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8666 -3.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2083 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5250 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1791 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8375 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4916 -3.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.2958 -3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4916 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8666 -5.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7041 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3916 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9667 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1792 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6625 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22 21 1 1 0 0 0 - 22 23 1 0 0 0 0 - 6 7 1 0 0 0 0 - 20 24 1 0 0 0 0 - 1 2 1 0 0 0 0 - 19 25 1 0 0 0 0 - 10 7 1 0 0 0 0 - 18 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 22 27 1 4 0 0 0 - 15 27 1 4 0 0 0 - 12 13 1 0 0 0 0 - 21 28 1 0 0 0 0 - 13 8 1 0 0 0 0 - 10 29 1 1 0 0 0 - 14 15 1 0 0 0 0 - 11 30 1 6 0 0 0 - 7 31 1 6 0 0 0 - 3 4 1 0 0 0 0 - 8 32 1 1 0 0 0 - 4 5 1 0 0 0 0 - 2 33 1 6 0 0 0 - 6 9 1 0 0 0 0 - 1 34 1 1 0 0 0 - 14 17 1 0 0 0 0 - 5 35 1 0 0 0 0 - 15 16 1 0 0 0 0 - 35 36 1 6 0 0 0 - 16 11 1 0 0 0 0 - 35 37 1 0 0 0 0 - 10 17 1 0 0 0 0 - 37 38 1 0 0 0 0 - 18 19 1 1 0 0 0 - 38 39 1 0 0 0 0 - 7 8 1 0 0 0 0 - 39 40 1 0 0 0 0 - 8 2 1 0 0 0 0 - 40 41 1 0 0 0 0 - 1 9 1 0 0 0 0 - 40 42 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 43 1 6 0 0 0 - 5 1 1 0 0 0 0 - 26 44 2 0 0 0 0 - 2 3 1 0 0 0 0 - 26 45 1 0 0 0 0 - 46 47 1 0 0 0 0 - 18 23 1 0 0 0 0 - 47 48 1 0 0 0 0 - 19 20 1 1 0 0 0 - 48 49 1 0 0 0 0 - 20 21 1 0 0 0 0 - 49 50 1 0 0 0 0 - 46 50 1 0 0 0 0 -M END -> -relative2 - -$$$$ - - -ISIS- 06250110402D - - 50 54 0 0 0 0 0 0 0 0999 V2000 - 8.0833 -7.3666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.0833 -8.2958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.6865 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6865 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8787 -6.8999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.4792 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4792 -8.2958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2745 -8.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2745 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6792 -8.7624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.6792 -9.6916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.4787 -10.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2865 -9.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0792 -8.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0792 -9.6958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8787 -10.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8787 -8.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0553 -9.2974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5704 -10.0870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.0028 -10.8996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9327 -10.9285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4176 -10.1389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.9809 -9.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9958 -9.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5625 -11.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0542 -8.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3708 -10.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9250 -11.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6792 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6792 -10.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4750 -9.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2708 -7.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0792 -9.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0792 -6.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8708 -5.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2125 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5292 -5.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1833 -5.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8417 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4958 -5.9666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.3000 -5.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4958 -6.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8708 -7.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7083 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3958 -7.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1459 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9709 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1834 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4667 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6667 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20 24 1 0 0 0 0 - 1 2 1 0 0 0 0 - 19 25 1 0 0 0 0 - 10 7 1 0 0 0 0 - 18 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 22 27 1 4 0 0 0 - 15 27 1 4 0 0 0 - 12 13 1 0 0 0 0 - 21 28 1 0 0 0 0 - 13 8 1 0 0 0 0 - 10 29 1 1 0 0 0 - 14 15 1 0 0 0 0 - 11 30 1 6 0 0 0 - 7 31 1 6 0 0 0 - 3 4 1 0 0 0 0 - 8 32 1 1 0 0 0 - 4 5 1 0 0 0 0 - 2 33 1 6 0 0 0 - 6 9 1 0 0 0 0 - 1 34 1 1 0 0 0 - 14 17 1 0 0 0 0 - 5 35 1 0 0 0 0 - 15 16 1 0 0 0 0 - 35 36 1 6 0 0 0 - 16 11 1 0 0 0 0 - 35 37 1 0 0 0 0 - 10 17 1 0 0 0 0 - 37 38 1 0 0 0 0 - 18 19 1 1 0 0 0 - 38 39 1 0 0 0 0 - 7 8 1 0 0 0 0 - 39 40 1 0 0 0 0 - 8 2 1 0 0 0 0 - 40 41 1 0 0 0 0 - 1 9 1 0 0 0 0 - 40 42 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 43 1 6 0 0 0 - 5 1 1 0 0 0 0 - 26 44 2 0 0 0 0 - 2 3 1 0 0 0 0 - 26 45 1 0 0 0 0 - 18 23 1 0 0 0 0 - 19 20 1 1 0 0 0 - 20 21 1 0 0 0 0 - 22 21 1 1 0 0 0 - 22 23 1 0 0 0 0 - 6 7 1 0 0 0 0 - 46 47 1 0 0 0 0 - 47 48 1 0 0 0 0 - 48 49 1 0 0 0 0 - 49 50 1 0 0 0 0 - 46 50 1 0 0 0 0 -M END -> -relative4 - -$$$$ - - ACD/Labs0112061334 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 6.9205 -8.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.0608 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 -M CHG 1 3 1 -M END -> -Rem_Hplus_taut - -$$$$ - - ACD/Labs0216061238 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 3.7308 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -4.5310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -5.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 2 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 4 1 0 0 0 0 -M CHG 1 2 1 -M END -> -rem_prot - -$$$$ -NSC 58384 -ROtclserve09090302263D 0 0.00000 0.00000 49122 - - 50 53 0 0 0 0 0 0 0 0999 V2000 - -0.4872 -2.5324 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9284 0.1089 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3667 -1.2212 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9793 2.5889 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7458 1.7057 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1959 1.9666 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2253 0.3582 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0640 0.9895 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1301 -0.6483 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5785 -0.3541 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6482 -1.9156 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2808 -2.1322 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9019 -0.2341 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0229 -1.3137 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2866 -0.4670 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4396 -1.0864 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7274 -1.7683 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2529 0.6419 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7222 0.9591 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6174 1.9947 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6919 1.3764 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0552 2.7252 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7878 -2.7862 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5967 2.4140 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9385 3.7441 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0275 3.1324 -1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2414 1.0693 -1.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2015 -2.0719 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2482 -4.1680 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4336 -4.4301 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3531 -5.1370 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4124 1.0412 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3948 1.2546 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6787 3.2261 -0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3228 -2.7066 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8706 -3.1002 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3845 0.3933 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9794 2.2378 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4165 4.5445 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8179 2.6874 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4468 1.6000 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5456 -2.4471 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7472 -1.1625 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3781 -2.8256 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6543 -6.0411 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9941 1.8105 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5119 1.1647 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8337 0.4390 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0632 3.9285 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6317 3.4039 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 11 35 1 0 0 0 0 - 12 36 1 0 0 0 0 - 19 37 1 0 0 0 0 - 20 38 1 0 0 0 0 - 25 39 1 0 0 0 0 - 26 40 1 0 0 0 0 - 27 41 1 0 0 0 0 - 28 42 1 0 0 0 0 - 28 43 1 0 0 0 0 - 28 44 1 0 0 0 0 - 31 45 1 0 0 0 0 - 32 46 1 0 0 0 0 - 32 47 1 0 0 0 0 - 33 48 1 0 0 0 0 - 34 49 1 0 0 0 0 - 34 50 1 0 0 0 0 -M END -> -RenumbErr-NSC-58384 - -$$$$ - - -ISIS- 11280313153D - - 34 37 0 0 0 0 0 0 0 0999 V2000 - 4.6070 -8.1857 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0226 -5.5444 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4609 -6.8745 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0735 -3.0644 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8400 -3.9476 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2901 -3.6867 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3195 -5.2951 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1582 -4.6638 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2243 -6.3016 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6727 -6.0074 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7424 -7.5689 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3750 -7.7855 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1923 -5.8874 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0713 -6.9670 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8076 -6.1203 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5338 -6.7397 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3668 -7.4216 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8058 -5.0462 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6959 -5.2279 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0828 -4.1473 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1271 -3.7662 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2338 -2.8755 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3064 -8.4395 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3357 -2.6845 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5363 -1.8150 0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6437 -1.4388 -0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2053 -3.5832 -1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8927 -7.7252 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8460 -9.8213 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6606 -10.0834 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7411 -10.7903 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6818 -4.6121 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4890 -4.3987 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7729 -2.4272 -0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M END -> -RenumbErr-NSC-58384a - -$$$$ - - -ISIS- 12010309113D - - 34 37 0 0 0 0 0 0 0 0999 V2000 - 4.6070 -8.1857 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0226 -5.5444 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4609 -6.8745 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0735 -3.0644 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8400 -3.9476 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2901 -3.6867 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3195 -5.2951 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1582 -4.6638 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2243 -6.3016 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6727 -6.0074 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7424 -7.5689 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3750 -7.7855 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1923 -5.8874 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0713 -6.9670 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8076 -6.1203 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5338 -6.7397 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3668 -7.4216 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8058 -5.0462 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6959 -5.2279 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0828 -4.1473 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1271 -3.7662 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2338 -2.8755 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3064 -8.4395 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3357 -2.6845 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5363 -1.8150 0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6437 -1.4388 -0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2053 -3.5832 -1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8927 -7.7252 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8460 -9.8213 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6606 -10.0834 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7411 -10.7903 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6818 -4.6121 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4890 -4.3987 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7729 -2.4272 -0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M END -> -RenumbErr-NSC-58384b - -$$$$ - - -ISIS- 12010309163D - - 34 37 0 0 0 0 0 0 0 0999 V2000 - 4.6070 -8.1857 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0226 -5.5444 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4609 -6.8745 0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0735 -3.0644 -0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8400 -3.9476 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2901 -3.6867 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3195 -5.2951 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1582 -4.6638 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2243 -6.3016 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6727 -6.0074 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7424 -7.5689 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3750 -7.7855 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1923 -5.8874 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0713 -6.9670 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8076 -6.1203 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5338 -6.7397 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3668 -7.4216 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8058 -5.0462 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6959 -5.2279 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0828 -4.1473 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1271 -3.7662 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2338 -2.8755 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3064 -8.4395 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3357 -2.6845 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5363 -1.8150 0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6437 -1.4388 -0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2053 -3.5832 -1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8927 -7.7252 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8460 -9.8213 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6606 -10.0834 -0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7411 -10.7903 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6818 -4.6121 0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4890 -4.3987 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7729 -2.4272 -0.6898 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M END -> -RenumbErr-NSC-58384c - -$$$$ - - ACD/Labs1201030919 - - 34 37 0 0 0 0 0 0 0 0 1 V2000 - 12.8109 -16.1064 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1576 -12.4471 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3065 -14.2899 0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6135 -9.0113 -1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6754 -10.2349 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6844 -9.8734 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9543 -12.1018 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8871 -11.2271 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2078 -13.4962 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2145 -13.0886 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5402 -15.2519 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6458 -15.5520 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2364 -12.9223 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4542 -14.4180 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3180 -13.2450 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4804 -14.1031 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7073 -15.0478 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9301 -11.7569 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3924 -12.0087 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3136 -10.5116 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3753 -9.9836 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7522 -8.7496 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0091 -16.4581 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2788 -8.4850 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6853 -7.2804 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7055 -6.7592 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8690 -9.7301 -2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6651 -15.4685 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3712 -18.3724 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7290 -18.7355 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6113 -19.7149 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9146 -11.1555 0.7539 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7308 -10.8599 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3533 -8.1285 -0.9557 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21 24 1 0 0 0 0 - 18 21 2 0 0 0 0 - 17 28 1 0 0 0 0 - 17 23 1 0 0 0 0 - 15 18 1 0 0 0 0 - 20 22 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 22 25 1 0 0 0 0 - 22 24 2 0 0 0 0 - 23 29 1 0 0 0 0 - 21 27 1 0 0 0 0 - 15 17 2 0 0 0 0 - 24 26 1 0 0 0 0 - 29 31 1 0 0 0 0 - 14 16 1 0 0 0 0 - 13 32 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 23 2 0 0 0 0 - 3 10 2 0 0 0 0 - 2 7 1 0 0 0 0 - 1 14 1 0 0 0 0 - 2 16 2 0 0 0 0 - 8 33 1 0 0 0 0 - 12 16 1 0 0 0 0 - 5 7 1 0 0 0 0 - 8 10 1 0 0 0 0 - 7 9 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 34 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 -M END -> -RenumbErr-NSC-58384d - -$$$$ - - ACD/Labs0407041111 - - 18 15 0 0 0 0 0 0 0 0 1 V2000 - 8.7915 -13.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5918 -10.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -9.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7220 -10.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -13.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3325 -14.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7427 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5430 -10.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -9.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6732 -10.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6125 -13.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2837 -14.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -7.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -11.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0720 -12.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 1 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 2 0 0 0 0 - 12 7 1 0 0 0 0 - 14 13 1 1 0 0 0 - 15 14 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 13 2 0 0 0 0 - 18 13 1 0 0 0 0 -M END -> -rep-test - -$$$$ - - ACD/Labs0407041157 - - 19 15 0 0 0 0 0 0 0 0 2 V2000 - 8.7915 -13.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5918 -10.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -9.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7220 -10.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -13.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3325 -14.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7427 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5430 -10.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -9.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6732 -10.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6125 -13.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2837 -14.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -7.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -11.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0720 -12.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -7.4503 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 1 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 2 0 0 0 0 - 12 7 1 0 0 0 0 - 14 13 1 1 0 0 0 - 15 14 1 0 0 0 0 - 16 14 1 0 0 0 0 - 17 13 2 0 0 0 0 - 18 13 1 0 0 0 0 -M CHG 1 19 1 -M END -> -rep-test2 - -$$$$ - - ACD/Labs0407041405 - - 21 16 0 0 0 0 0 0 0 0 3 V2000 - 8.7915 -13.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5918 -10.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -9.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7220 -10.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -13.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3325 -14.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7427 -12.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5430 -10.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -9.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6732 -10.0877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6125 -13.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2837 -14.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -7.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -7.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -11.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0720 -12.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -7.4503 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0408 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 1 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 2 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 15 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 15 1 0 0 0 0 - 18 14 2 0 0 0 0 - 19 14 1 0 0 0 0 -M ISO 2 13 3 21 2 -M CHG 2 20 1 21 1 -M END -> -rep-test3 - -$$$$ - - ACD/Labs0420041754 - - 6 6 0 0 0 0 0 0 0 0 1 V2000 - 6.3908 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 1 1 0 0 0 0 - 6 5 1 0 0 0 0 -M END -> -ring - -$$$$ - - -ISIS- 04080317262D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 3.2708 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9833 -1.9583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.6958 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2792 -1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 -A 2 -N+ -A 4 -NH2+ -M CHG 1 2 1 -M ISO 1 4 20 -M END -> -rr - -$$$$ - - ACD/Labs0729050920 - - 64 64 0 0 1 0 0 0 0 0 1 V2000 - 3.8415 -4.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6309 -4.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8086 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5660 -6.1887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5865 -3.6582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3110 -4.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5516 -7.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6010 -1.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4690 -5.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2584 -5.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4361 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1935 -6.3916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2140 -3.8611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9385 -5.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1790 -8.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2284 -2.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8754 -14.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6647 -14.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8424 -12.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5998 -15.3409 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6203 -12.8104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3448 -14.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5854 -17.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6348 -11.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7170 -13.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5063 -13.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6841 -12.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4414 -15.1380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4619 -12.6075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1864 -13.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4270 -16.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4764 -10.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6938 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4832 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3904 -6.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4183 -5.8280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4388 -3.2975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1633 -4.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4038 -7.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4533 -1.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7158 -4.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5051 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4124 -6.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4403 -6.0309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4607 -3.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1852 -4.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4258 -7.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4752 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7276 -13.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5170 -13.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6947 -15.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4521 -14.9803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4726 -12.4497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1971 -13.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4377 -16.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4871 -10.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9637 -13.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7531 -13.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6716 -15.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6882 -14.7774 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7087 -12.2468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4332 -13.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6738 -16.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7232 -10.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 1 0 0 0 - 5 1 1 1 0 0 0 - 4 6 1 1 0 0 0 - 5 6 1 1 0 0 0 - 7 4 2 0 0 0 0 - 8 5 2 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 6 0 0 0 - 13 9 1 6 0 0 0 - 12 14 1 6 0 0 0 - 13 14 1 6 0 0 0 - 15 12 2 0 0 0 0 - 16 13 2 0 0 0 0 - 18 17 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 17 1 1 0 0 0 - 21 17 1 6 0 0 0 - 20 22 1 1 0 0 0 - 21 22 1 6 0 0 0 - 23 20 2 0 0 0 0 - 24 21 2 0 0 0 0 - 26 25 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 25 1 6 0 0 0 - 29 25 1 1 0 0 0 - 28 30 1 6 0 0 0 - 29 30 1 1 0 0 0 - 31 28 2 0 0 0 0 - 32 29 2 0 0 0 0 - 34 33 2 0 0 0 0 - 35 34 1 0 0 0 0 - 36 33 1 1 0 0 0 - 37 33 1 1 0 0 0 - 36 38 1 1 0 0 0 - 37 38 1 1 0 0 0 - 39 36 2 0 0 0 0 - 40 37 2 0 0 0 0 - 42 41 2 0 0 0 0 - 43 42 1 0 0 0 0 - 44 41 1 6 0 0 0 - 45 41 1 6 0 0 0 - 44 46 1 6 0 0 0 - 45 46 1 6 0 0 0 - 47 44 2 0 0 0 0 - 48 45 2 0 0 0 0 - 50 49 2 0 0 0 0 - 51 50 1 0 0 0 0 - 52 49 1 1 0 0 0 - 53 49 1 6 0 0 0 - 52 54 1 1 0 0 0 - 53 54 1 6 0 0 0 - 55 52 2 0 0 0 0 - 56 53 2 0 0 0 0 - 58 57 2 0 0 0 0 - 59 58 1 0 0 0 0 - 60 57 1 6 0 0 0 - 61 57 1 1 0 0 0 - 60 62 1 6 0 0 0 - 61 62 1 1 0 0 0 - 63 60 2 0 0 0 0 - 64 61 2 0 0 0 0 -M END -> -RS_EZ - -$$$$ - - -ISIS- 05039916572D - - 25 27 0 0 0 0 0 0 0 0999 V2000 - 3.9735 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9682 -2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6773 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3923 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3936 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6838 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5396 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2512 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2468 2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5315 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8193 2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8272 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1117 -1.3753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3972 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3153 -1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3145 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4048 -2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1143 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8319 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8307 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5455 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2620 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2591 -0.1380 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5437 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9208 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 13 14 4 0 0 0 0 - 5 6 2 0 0 0 0 - 14 15 4 0 0 0 0 - 6 1 1 0 0 0 0 - 15 16 4 0 0 0 0 - 1 2 2 0 0 0 0 - 16 17 4 0 0 0 0 - 17 18 4 0 0 0 0 - 18 13 4 0 0 0 0 - 7 8 2 0 0 0 0 - 2 3 1 0 0 0 0 - 19 20 2 0 0 0 0 - 8 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 9 10 2 0 0 0 0 - 22 23 1 0 0 0 0 - 3 4 2 0 0 0 0 - 23 24 2 0 0 0 0 - 24 19 1 0 0 0 0 - 20 13 1 0 0 0 0 - 24 7 1 0 0 0 0 - 22 1 1 0 0 0 0 - 10 11 1 0 0 0 0 -A 25 -NH2-^ -M CHG 1 23 1 -M END -> -s-arom - -$$$$ - - -ISIS- 02280218222D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - -2.0042 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9792 -1.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.2292 -2.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.7958 -2.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2333 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7043 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 6 1 0 0 0 0 -M END -> -s - -$$$$ - - ACD/Labs0708041958 - - 11 10 0 0 0 0 0 0 0 0 3 V2000 - 5.9079 -11.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7532 -10.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1521 -9.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3497 -9.5474 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.5986 -11.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6318 -10.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4771 -11.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4724 -12.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6324 -11.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7479 -11.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9032 -12.6329 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 1 10 2 0 0 0 0 - 1 11 1 0 0 0 0 -M CHG 2 4 1 11 -1 -M ISO 1 7 13 -M END -> -S_Glutamic_Acid - -$$$$ - - ACD/Labs0414040924 - -110116 0 0 0 0 0 0 0 0 2 V2000 - 8.7641 -8.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -9.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -10.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7641 -7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -6.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -5.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3087 -5.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3087 -2.9137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9737 -1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6437 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1568 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -6.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -5.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -2.9137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -2.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3714 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3714 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5232 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6750 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6750 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5232 -2.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -6.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -1.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -7.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -9.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1309 -9.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0209 -10.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3559 -11.1629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0549 -10.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3436 -9.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8846 -8.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2073 -8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9890 -9.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3117 -9.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8527 -8.2400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 18.0935 -10.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4481 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1253 -10.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4104 -7.5669 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 26.4452 -14.4466 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3110 -14.0438 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1997 -14.5606 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3519 -14.4289 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3004 -12.7264 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2575 -14.1787 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0795 -13.6293 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3650 -14.5371 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1779 -14.2624 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3497 -14.7532 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7175 -15.2855 1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2057 -14.6085 0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3983 -15.0906 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1762 -14.8057 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9987 -14.2577 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2837 -15.1641 1.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0967 -14.8894 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2567 -15.3899 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0347 -15.1097 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3086 -15.7272 1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2348 -15.2968 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9586 -14.2661 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2089 -13.9097 2.0993 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4039 -15.9266 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3320 -15.6441 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7231 -16.3377 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2003 -17.3470 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5731 -17.2742 -0.5636 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5225 -16.0319 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9665 -16.6718 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0613 -15.0390 -0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8712 -14.7354 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5472 -13.5767 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3131 -13.2601 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9305 -11.8867 -0.1644 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4598 -11.7321 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9827 -17.2174 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3605 -16.7065 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6710 -17.4132 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6357 -18.6105 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2392 -19.1779 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9133 -18.4425 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2370 -19.1822 0.3509 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5268 -20.7113 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0710 -21.0677 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1737 -20.3491 1.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4461 -22.3765 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7973 -21.5375 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4258 -20.7808 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1777 -21.5752 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2029 -23.0693 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4679 -23.8339 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7783 -23.1237 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8604 -23.8538 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5572 -23.0945 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4575 -22.4578 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1935 -23.9861 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3650 -23.3259 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1804 -25.5026 0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5320 -26.3085 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5604 -27.7279 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8973 -28.5220 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2069 -27.9058 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1831 -26.4913 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8479 -25.6938 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8303 -25.7219 -0.9657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 3 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 20 25 1 0 0 0 0 - 21 26 1 0 0 0 0 - 16 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 19 28 2 0 0 0 0 - 14 29 2 0 0 0 0 - 1 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 30 34 1 0 0 0 0 - 32 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 37 1 0 0 0 0 - 37 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 2 0 0 0 0 - 38 42 1 0 0 0 0 - 42 43 2 0 0 0 0 - 35 43 1 0 0 0 0 - 58 59 2 0 0 0 0 - 64 65 1 0 0 0 0 - 57 58 1 0 0 0 0 - 56 57 1 0 0 0 0 - 63 67 2 0 0 0 0 - 63 64 1 0 0 0 0 - 62 63 1 0 0 0 0 - 60 61 1 0 0 0 0 - 61 62 1 0 0 0 0 - 58 60 1 0 0 0 0 - 54 55 2 0 0 0 0 - 53 54 1 0 0 0 0 - 54 56 1 0 0 0 0 - 78 79 1 0 0 0 0 - 52 53 1 0 0 0 0 - 77 78 1 0 0 0 0 - 50 52 1 0 0 0 0 - 76 77 1 0 0 0 0 - 75 76 1 0 0 0 0 - 65 68 1 0 0 0 0 - 65 66 2 0 0 0 0 - 50 51 2 0 0 0 0 - 66 67 1 0 0 0 0 - 68 69 2 0 0 0 0 - 48 50 1 0 0 0 0 - 73 75 1 0 0 0 0 - 73 74 2 0 0 0 0 - 68 72 1 0 0 0 0 - 46 49 1 0 0 0 0 - 71 72 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 47 1 0 0 0 0 - 45 46 1 0 0 0 0 - 70 73 1 0 0 0 0 - 69 70 1 0 0 0 0 - 70 71 2 0 0 0 0 - 79 80 1 0 0 0 0 - 88 92 1 0 0 0 0 - 88 89 1 0 0 0 0 - 87 88 2 0 0 0 0 -104105 2 0 0 0 0 - 92 93 1 0 0 0 0 - 97101 1 0 0 0 0 -107108 1 0 0 0 0 -106107 2 0 0 0 0 - 89 91 1 0 0 0 0 - 86 87 1 0 0 0 0 - 89 90 2 0 0 0 0 - 85 90 1 0 0 0 0 - 96 97 1 0 0 0 0 - 95 96 2 0 0 0 0 - 94 95 1 0 0 0 0 - 93 94 2 0 0 0 0 - 92 97 2 0 0 0 0 - 95 98 1 0 0 0 0 -101103 1 0 0 0 0 -103104 1 0 0 0 0 -101102 2 0 0 0 0 - 99100 3 0 0 0 0 - 98 99 1 0 0 0 0 -108109 2 0 0 0 0 -105106 1 0 0 0 0 -104109 1 0 0 0 0 - 85 86 2 0 0 0 0 -108110 1 0 0 0 0 - 84 85 1 0 0 0 0 - 83 84 2 0 0 0 0 - 82 83 1 0 0 0 0 - 81 86 1 0 0 0 0 - 81 82 2 0 0 0 0 -M CHG 4 10 1 39 1 40 -1 44 -1 -M END -> -S_III_ - -$$$$ - - ACD/Labs0414040924 - -110116 0 0 0 0 0 0 0 0 2 V2000 - 8.7641 -8.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -9.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -10.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7641 -7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -6.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6123 -5.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3087 -5.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4605 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3087 -2.9137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9737 -1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6437 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1568 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -6.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -5.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -2.9137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -2.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3714 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3714 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5232 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6750 -4.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6750 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5232 -2.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -6.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2195 -1.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0677 -7.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9159 -9.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1309 -9.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0209 -10.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3559 -11.1629 0.0000 S 0 0 0 0 0 4 0 0 0 0 0 0 - 10.0549 -10.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3436 -9.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8846 -8.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2073 -8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9890 -9.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3117 -9.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8527 -8.2400 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 18.0935 -10.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4481 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1253 -10.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4104 -7.5669 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 26.4452 -14.4466 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3110 -14.0438 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1997 -14.5606 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3519 -14.4289 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3004 -12.7264 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2575 -14.1787 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0795 -13.6293 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3650 -14.5371 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1779 -14.2624 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3497 -14.7532 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7175 -15.2855 1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2057 -14.6085 0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3983 -15.0906 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1762 -14.8057 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9987 -14.2577 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2837 -15.1641 1.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0967 -14.8894 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2567 -15.3899 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0347 -15.1097 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3086 -15.7272 1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2348 -15.2968 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9586 -14.2661 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2089 -13.9097 2.0993 S 0 0 0 0 0 4 0 0 0 0 0 0 - 10.4039 -15.9266 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3320 -15.6441 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7231 -16.3377 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2003 -17.3470 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5731 -17.2742 -0.5636 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5225 -16.0319 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9665 -16.6718 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0613 -15.0390 -0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8712 -14.7354 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5472 -13.5767 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3131 -13.2601 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9305 -11.8867 -0.1644 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4598 -11.7321 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9827 -17.2174 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3605 -16.7065 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6710 -17.4132 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6357 -18.6105 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2392 -19.1779 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9133 -18.4425 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2370 -19.1822 0.3509 S 0 0 0 0 0 4 0 0 0 0 0 0 - 12.5268 -20.7113 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0710 -21.0677 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1737 -20.3491 1.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4461 -22.3765 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7973 -21.5375 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4258 -20.7808 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1777 -21.5752 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2029 -23.0693 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4679 -23.8339 -0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7783 -23.1237 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8604 -23.8538 -0.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5572 -23.0945 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4575 -22.4578 -0.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1935 -23.9861 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3650 -23.3259 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1804 -25.5026 0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5320 -26.3085 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5604 -27.7279 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8973 -28.5220 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2069 -27.9058 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1831 -26.4913 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8479 -25.6938 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8303 -25.7219 -0.9657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 3 0 0 0 0 - 1 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 2 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 20 25 1 0 0 0 0 - 21 26 1 0 0 0 0 - 16 26 1 0 0 0 0 - 26 27 2 0 0 0 0 - 19 28 2 0 0 0 0 - 14 29 2 0 0 0 0 - 1 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 33 2 0 0 0 0 - 33 34 1 0 0 0 0 - 30 34 1 0 0 0 0 - 32 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 37 1 0 0 0 0 - 37 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 41 2 0 0 0 0 - 38 42 1 0 0 0 0 - 42 43 2 0 0 0 0 - 35 43 1 0 0 0 0 - 58 59 2 0 0 0 0 - 64 65 1 0 0 0 0 - 57 58 1 0 0 0 0 - 56 57 1 0 0 0 0 - 63 67 2 0 0 0 0 - 63 64 1 0 0 0 0 - 62 63 1 0 0 0 0 - 60 61 1 0 0 0 0 - 61 62 1 0 0 0 0 - 58 60 1 0 0 0 0 - 54 55 2 0 0 0 0 - 53 54 1 0 0 0 0 - 54 56 1 0 0 0 0 - 78 79 1 0 0 0 0 - 52 53 1 0 0 0 0 - 77 78 1 0 0 0 0 - 50 52 1 0 0 0 0 - 76 77 1 0 0 0 0 - 75 76 1 0 0 0 0 - 65 68 1 0 0 0 0 - 65 66 2 0 0 0 0 - 50 51 2 0 0 0 0 - 66 67 1 0 0 0 0 - 68 69 2 0 0 0 0 - 48 50 1 0 0 0 0 - 73 75 1 0 0 0 0 - 73 74 2 0 0 0 0 - 68 72 1 0 0 0 0 - 46 49 1 0 0 0 0 - 71 72 1 0 0 0 0 - 46 48 1 0 0 0 0 - 46 47 1 0 0 0 0 - 45 46 1 0 0 0 0 - 70 73 1 0 0 0 0 - 69 70 1 0 0 0 0 - 70 71 2 0 0 0 0 - 79 80 1 0 0 0 0 - 88 92 1 0 0 0 0 - 88 89 1 0 0 0 0 - 87 88 2 0 0 0 0 -104105 2 0 0 0 0 - 92 93 1 0 0 0 0 - 97101 1 0 0 0 0 -107108 1 0 0 0 0 -106107 2 0 0 0 0 - 89 91 1 0 0 0 0 - 86 87 1 0 0 0 0 - 89 90 2 0 0 0 0 - 85 90 1 0 0 0 0 - 96 97 1 0 0 0 0 - 95 96 2 0 0 0 0 - 94 95 1 0 0 0 0 - 93 94 2 0 0 0 0 - 92 97 2 0 0 0 0 - 95 98 1 0 0 0 0 -101103 1 0 0 0 0 -103104 1 0 0 0 0 -101102 2 0 0 0 0 - 99100 3 0 0 0 0 - 98 99 1 0 0 0 0 -108109 2 0 0 0 0 -105106 1 0 0 0 0 -104109 1 0 0 0 0 - 85 86 2 0 0 0 0 -108110 1 0 0 0 0 - 84 85 1 0 0 0 0 - 83 84 2 0 0 0 0 - 82 83 1 0 0 0 0 - 81 86 1 0 0 0 0 - 81 82 2 0 0 0 0 -M CHG 4 10 1 39 1 40 -1 44 -1 -M END -> -S_IV_.000 - -$$$$ - - ACD/Labs0124051050 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 18.1015 -13.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -14.6413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -15.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3025 -13.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -16.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -16.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 5 1 0 0 0 0 -M END -> -S_IV_ - -$$$$ - - ACD/Labs0114051707 - - 12 14 0 0 0 0 0 0 0 0 2 V2000 - 4.8827 -6.9205 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9345 -5.4728 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.9345 -8.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6363 -7.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6363 -6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1860 -8.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1860 -5.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7357 -6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7357 -7.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4375 -8.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4375 -5.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4893 -6.9205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 5 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 8 2 0 0 0 0 - 12 11 1 0 0 0 0 - 10 12 1 0 0 0 0 -M CHG 2 1 1 2 -1 -M END -> -S_plus - -$$$$ - - ACD/Labs0318051336 - - 30 32 0 0 0 0 0 0 0 0 2 V2000 - 9.4916 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4916 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3397 -9.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3397 -11.9306 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.1878 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1878 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6434 -11.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7953 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9472 -11.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4028 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4028 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2509 -9.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2509 -11.9306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0990 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0990 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5141 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5141 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3622 -14.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3622 -16.9688 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.2104 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2104 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6660 -16.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8178 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9697 -16.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4253 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4253 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2734 -14.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2734 -16.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1216 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1216 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 2 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 1 0 0 0 0 - 9 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 2 0 0 0 0 - 17 19 2 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 21 2 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 2 0 0 0 0 - 24 23 1 0 0 0 0 - 25 26 2 0 0 0 0 - 25 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 27 29 2 0 0 0 0 - 28 30 1 0 0 0 0 - 29 30 1 0 0 0 0 - 24 30 2 0 0 0 0 -M CHG 2 4 1 19 1 -M END -> -S_S_Charge - -$$$$ - - ACD/Labs0318051341 - - 32 34 0 0 0 0 0 0 0 0 2 V2000 - 9.4916 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4916 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3397 -9.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3397 -11.9306 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.1878 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1878 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6434 -11.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7953 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9472 -11.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4028 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4028 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2509 -9.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2509 -11.9306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0990 -9.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0990 -11.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -7.9913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5141 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5141 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3622 -14.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3622 -16.9688 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 7.2104 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2104 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6660 -16.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8178 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9697 -16.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4253 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4253 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2734 -14.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2734 -16.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1216 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1216 -16.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 2 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 14 15 1 0 0 0 0 - 9 15 2 0 0 0 0 - 16 3 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 19 21 2 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 23 2 0 0 0 0 - 24 19 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 27 28 2 0 0 0 0 - 27 29 1 0 0 0 0 - 28 30 1 0 0 0 0 - 29 31 2 0 0 0 0 - 30 32 1 0 0 0 0 - 31 32 1 0 0 0 0 - 26 32 2 0 0 0 0 -M CHG 2 4 1 21 1 -M END -> -S_S_Charge2 - -$$$$ - - ACD/Labs0124051105 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 9.0508 -10.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -8.5210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -10.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 1 3 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 -M END -> -S_VI_a - -$$$$ - - ACD/Labs0124051049 - - 21 18 0 0 0 0 0 0 0 0 1 V2000 - 13.0408 -21.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -18.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -22.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -19.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -18.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -19.9725 0.0000 S 0 0 0 0 0 8 0 0 0 0 0 0 - 16.2418 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9475 -11.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4885 -8.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7577 -12.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6982 -9.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5580 -7.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6175 -9.8397 0.0000 S 0 0 0 0 0 8 0 0 0 0 0 0 - 15.1485 -9.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -13.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -14.6413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -15.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3025 -13.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -16.2418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -16.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5 6 2 0 0 0 0 - 4 6 2 0 0 0 0 - 3 6 2 0 0 0 0 - 2 6 1 0 0 0 0 - 1 6 1 0 0 0 0 - 7 2 1 0 0 0 0 - 12 13 2 0 0 0 0 - 11 13 2 0 0 0 0 - 10 13 2 0 0 0 0 - 9 13 1 0 0 0 0 - 8 13 1 0 0 0 0 - 14 9 1 0 0 0 0 - 15 8 1 0 0 0 0 - 16 17 2 0 0 0 0 - 18 17 2 0 0 0 0 - 19 17 1 0 0 0 0 - 20 17 1 0 0 0 0 - 21 20 1 0 0 0 0 -M END -> -S_VIII_ - -$$$$ - - -ISIS- 04299910122D - - 25 27 0 0 0 0 0 0 0 0999 V2000 - 7.4027 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3974 -8.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1065 -8.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8215 -8.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8228 -7.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1130 -6.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9688 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6804 -4.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6760 -3.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9607 -3.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2485 -3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2564 -4.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5409 -7.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8264 -6.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1139 -7.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1147 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8340 -8.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5435 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2611 -6.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2599 -6.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9747 -7.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6912 -6.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6883 -6.1213 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9729 -5.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3500 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 13 14 2 0 0 0 0 - 5 6 2 0 0 0 0 - 14 15 1 0 0 0 0 - 6 1 1 0 0 0 0 - 15 16 2 0 0 0 0 - 1 2 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 13 1 0 0 0 0 - 7 8 2 0 0 0 0 - 2 3 1 0 0 0 0 - 19 20 2 0 0 0 0 - 8 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 9 10 2 0 0 0 0 - 22 23 1 0 0 0 0 - 3 4 2 0 0 0 0 - 23 24 2 0 0 0 0 - 24 19 1 0 0 0 0 - 20 13 1 0 0 0 0 - 24 7 1 0 0 0 0 - 22 1 1 0 0 0 0 - 10 11 1 0 0 0 0 -A 25 -NH3- -M CHG 1 23 1 -M END -> -s14107-noarom - -$$$$ - - -ISIS- 05039916572D - - 25 27 0 0 0 0 0 0 0 0999 V2000 - 3.9735 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9682 -2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6773 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3923 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3936 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6838 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5396 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2512 1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2468 2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5315 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8193 2.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8272 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1117 -1.3753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3972 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3153 -1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3145 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4048 -2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1143 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8319 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8307 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5455 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2620 -0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2591 -0.1380 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5437 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9208 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 13 14 4 0 0 0 0 - 5 6 2 0 0 0 0 - 14 15 4 0 0 0 0 - 6 1 1 0 0 0 0 - 15 16 4 0 0 0 0 - 1 2 2 0 0 0 0 - 16 17 4 0 0 0 0 - 17 18 4 0 0 0 0 - 18 13 4 0 0 0 0 - 7 8 2 0 0 0 0 - 2 3 1 0 0 0 0 - 19 20 2 0 0 0 0 - 8 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 2 0 0 0 0 - 9 10 2 0 0 0 0 - 22 23 1 0 0 0 0 - 3 4 2 0 0 0 0 - 23 24 2 0 0 0 0 - 24 19 1 0 0 0 0 - 20 13 1 0 0 0 0 - 24 7 1 0 0 0 0 - 22 1 1 0 0 0 0 - 10 11 1 0 0 0 0 -A 25 -NH2-^ -M CHG 1 23 1 -M END -> -s14107.000 - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 67051 - - 23 25 0 0 0 0 0 0 0 0 0 - -8.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 8.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -26.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - 8.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 -49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -26.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -43.0000 -49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -43.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -61.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -43.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - -61.0000 -39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 60.0000 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - 42.0000 39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 60.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 60.0000 70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 79.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 7 1 0 0 0 0 - 3 10 2 0 0 0 0 - 3 12 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 9 2 0 0 0 0 - 6 16 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 15 2 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 21 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 23 2 0 0 0 0 - 21 22 2 0 0 0 0 - 22 23 1 0 0 0 0 -> -S1M - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 103189 - - 18 20 0 0 0 0 0 0 0 0 0 - -35.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -52.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 69.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 69.0000 39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -18.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -52.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -70.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -35.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -70.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -18.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -1.0000 -20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - -1.0000 20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - 17.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 34.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 51.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 51.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 34.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 3 16 1 0 0 0 0 - 4 17 1 0 0 0 0 - 5 12 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 14 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 15 1 0 0 0 0 - 15 18 1 0 0 0 0 - 15 16 2 0 0 0 0 - 17 18 2 0 0 0 0 -> -S2N - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 65368 - - 45 49 0 0 0 0 0 0 0 0 0 - -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -27.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -27.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -45.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -10.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -45.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -10.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -62.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -35.0000 -47.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -55.0000 -47.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -62.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -79.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - 31.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -79.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - -79.0000 30.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 - 42.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 59.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -97.0000 -20.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 - -59.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -99.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -79.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 25.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 59.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 42.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -87.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -107.0000 -37.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -114.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 77.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 59.0000 70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 94.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - 77.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 94.0000 10.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 - 97.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 87.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 74.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 114.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 94.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 15 1 0 0 0 0 - 8 16 1 0 0 0 0 - 8 17 1 0 0 0 0 - 9 13 1 0 0 0 0 - 10 18 1 0 0 0 0 - 10 17 1 0 0 0 0 - 12 19 1 0 0 0 0 - 12 20 1 0 0 0 0 - 12 21 1 0 0 0 0 - 14 20 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 21 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 27 1 0 0 0 0 - 23 28 1 0 0 0 0 - 23 29 1 0 0 0 0 - 24 30 1 0 0 0 0 - 24 31 1 0 0 0 0 - 24 32 1 0 0 0 0 - 25 31 1 0 0 0 0 - 26 33 1 0 0 0 0 - 26 34 1 0 0 0 0 - 26 35 1 0 0 0 0 - 31 36 1 0 0 0 0 - 32 37 1 0 0 0 0 - 36 38 1 0 0 0 0 - 36 39 1 0 0 0 0 - 37 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 39 41 1 0 0 0 0 - 39 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 40 44 1 0 0 0 0 - 40 45 1 0 0 0 0 -> -S3N - -$$$$ - - ACD/Labs0914041427 - - 50 64 0 0 0 0 0 0 0 0 2 V2000 - 9.2987 -12.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9088 -10.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8088 -5.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7029 -7.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3275 -14.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5592 -12.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6350 -15.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6895 -13.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -15.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5692 -14.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9556 -12.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5148 -7.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0765 -5.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9210 -6.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4390 -10.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -12.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8583 -5.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8009 -6.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6913 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1597 -9.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1597 -12.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2192 -8.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2192 -11.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0282 -8.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0282 -10.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8035 -12.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4136 -10.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3136 -5.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2076 -7.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8323 -14.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0640 -12.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1397 -15.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1942 -13.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7177 -14.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0740 -14.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4603 -12.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0195 -7.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5812 -5.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4257 -6.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9437 -10.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9663 -12.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3631 -5.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3056 -6.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.1960 -5.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6645 -9.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6645 -12.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7240 -8.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7240 -11.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5330 -8.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5330 -10.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 6 1 0 0 0 0 - 1 10 1 1 0 0 0 - 11 1 1 0 0 0 0 - 2 5 1 1 0 0 0 - 12 4 1 0 0 0 0 - 13 3 1 0 0 0 0 - 14 13 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 5 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 4 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 1 0 0 0 - 20 4 1 0 0 0 0 - 21 20 1 0 0 0 0 - 9 21 1 1 0 0 0 - 22 19 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 6 1 0 0 0 0 - 24 3 1 0 0 0 0 - 25 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 14 12 1 0 0 0 0 - 27 28 1 6 0 0 0 - 27 29 1 1 0 0 0 - 27 31 1 6 0 0 0 - 32 30 1 0 0 0 0 - 33 31 1 0 0 0 0 - 34 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 30 1 0 0 0 0 - 36 31 1 0 0 0 0 - 26 35 1 1 0 0 0 - 36 26 1 0 0 0 0 - 27 30 1 1 0 0 0 - 37 29 1 0 0 0 0 - 38 28 1 0 0 0 0 - 39 38 1 6 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 41 30 1 0 0 0 0 - 42 28 1 0 0 0 0 - 43 29 1 0 0 0 0 - 44 42 1 0 0 0 0 - 44 43 1 1 0 0 0 - 45 29 1 0 0 0 0 - 46 45 1 0 0 0 0 - 34 46 1 1 0 0 0 - 47 44 1 0 0 0 0 - 48 47 1 0 0 0 0 - 48 31 1 0 0 0 0 - 49 28 1 0 0 0 0 - 50 49 1 0 0 0 0 - 26 50 1 0 0 0 0 - 39 37 1 0 0 0 0 -M ISO 1 44 12 -M END -> -S4-struct - -$$$$ - - ACD/Labs0827041259 - - 25 32 0 0 0 0 0 0 0 0 1 V2000 - 9.2987 -12.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9088 -10.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8088 -5.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7029 -7.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3275 -14.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5592 -12.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6350 -15.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6895 -13.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -15.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5692 -14.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9556 -12.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5148 -7.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0765 -5.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9210 -6.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4390 -10.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -12.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8583 -5.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8009 -6.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6913 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1597 -9.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1597 -12.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2192 -8.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2192 -11.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0282 -8.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0282 -10.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 1 0 0 0 - 2 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 5 1 0 0 0 0 - 11 6 1 0 0 0 0 - 1 10 1 1 0 0 0 - 11 1 1 0 0 0 0 - 2 5 1 1 0 0 0 - 12 4 1 0 0 0 0 - 13 3 1 0 0 0 0 - 14 13 1 6 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 16 5 1 0 0 0 0 - 17 3 1 0 0 0 0 - 18 4 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 1 0 0 0 - 20 4 1 0 0 0 0 - 21 20 1 0 0 0 0 - 9 21 1 1 0 0 0 - 22 19 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 6 1 0 0 0 0 - 24 3 1 0 0 0 0 - 25 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 14 12 1 0 0 0 0 -M END -> -S4_symm1 - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 62799 - - 16 15 0 0 0 0 0 0 0 0 0 - 9.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -26.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 26.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -43.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 43.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -61.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 60.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -78.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 78.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -95.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 95.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -113.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 113.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -130.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 130.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 3 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 -> -S4N - -$$$$ - - ACD/Labs0409041814 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 11.7108 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -16.7715 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -16.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -18.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -17.3013 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.5110 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 6 5 1 0 0 0 0 -M CHG 1 5 1 -M END -> -salt - -$$$$ - - ACD/Labs0708041200 - - 17 14 0 0 0 0 0 0 0 0 1 V2000 - 8.2505 -7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -8.5210 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3181 -12.0151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7189 -13.3451 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1084 -13.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2386 -12.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0389 -10.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3689 -13.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -16.2418 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -16.2418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 17 16 1 0 0 0 0 -M END -> -salt01 - -$$$$ - - ACD/Labs0708041211 - - 33 28 0 0 0 0 0 0 0 0 1 V2000 - 8.2505 -7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -8.5210 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3181 -12.0151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7189 -13.3451 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7089 -13.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8392 -12.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6394 -10.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -13.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -16.2418 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -16.2418 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3665 -26.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2673 -27.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5321 -27.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4891 -29.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -21.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -22.6100 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1823 -22.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3125 -21.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1128 -18.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4428 -21.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1315 -20.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -18.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -20.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -24.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -26.6225 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -26.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 17 16 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 19 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 25 1 0 0 0 0 - 22 23 1 0 0 0 0 - 28 22 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 2 0 0 0 0 - 18 23 1 0 0 0 0 - 33 32 1 0 0 0 0 - 31 32 1 0 0 0 0 -M END -> -salt02 - -$$$$ - - ACD/Labs0708041214 - - 12 9 0 0 0 0 0 0 0 0 1 V2000 - 9.0508 -12.2518 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -6.9205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -8.7915 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -15.7120 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 11.7108 -15.7120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -17.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -16.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -14.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -12.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -14.6413 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 18.6425 -14.6413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 12 11 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 11 1 0 0 0 0 - 8 11 1 0 0 0 0 - 7 11 1 0 0 0 0 -M END -> -salt03 - -$$$$ - - ACD/Labs0708041217 - - 42 35 0 0 0 0 0 0 0 0 1 V2000 - 6.6613 -4.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0620 -5.8610 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3225 -5.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4528 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2531 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5831 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2718 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3789 -8.0251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7797 -9.3551 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7697 -9.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8999 -8.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7002 -6.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0302 -9.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9305 -9.0508 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -9.0508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4360 -19.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3368 -20.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6016 -20.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5586 -22.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -14.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -15.6895 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -15.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -14.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1823 -11.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -14.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2010 -13.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -11.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3300 -13.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2492 -24.1429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7095 -19.3414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -18.8116 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7790 -20.6826 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9713 -23.5906 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 18.3608 -23.5906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2913 -19.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1610 -18.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6200 -16.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4910 -14.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0208 -16.3996 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 23.4215 -16.3996 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 13 1 0 0 0 0 - 10 11 1 0 0 0 0 - 17 16 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 19 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 25 1 0 0 0 0 - 22 23 1 0 0 0 0 - 28 22 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 2 0 0 0 0 - 18 23 1 0 0 0 0 - 33 34 1 0 0 0 0 - 32 34 1 0 0 0 0 - 31 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 42 41 1 0 0 0 0 - 40 41 1 0 0 0 0 - 39 41 1 0 0 0 0 - 38 41 1 0 0 0 0 - 37 41 1 0 0 0 0 -M END -> -salt04 - -$$$$ - - -ISIS- 02260312403D - - 12 13 0 0 0 0 0 0 0 0999 V2000 - 3.9168 1.4219 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2021 0.6334 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5375 -0.3767 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5689 -0.6032 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2843 0.1840 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9608 1.1932 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8273 1.8159 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6780 1.1895 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3518 0.1797 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1567 0.8543 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8272 1.8644 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4467 0.0639 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 10 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 11 2 0 0 0 0 - 2 3 2 0 0 0 0 - 10 12 1 0 0 0 0 -M END -> -Salt1 - -$$$$ - - -ISIS- 02270314033D - - 12 13 0 0 0 0 0 0 0 0999 V2000 - 3.9168 1.4219 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2021 0.6334 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5375 -0.3767 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5689 -0.6032 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2843 0.1840 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9608 1.1932 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8273 1.8159 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6780 1.1895 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3518 0.1797 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1567 0.8543 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8272 1.8644 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4467 0.0639 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 10 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 9 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 11 2 0 0 0 0 - 2 3 2 0 0 0 0 - 10 12 1 0 0 0 0 -M END -> -Salt2 - -$$$$ - - -ISIS- 02270315242D - - 19 18 0 0 0 0 0 0 0 0999 V2000 - 5.9474 -2.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5364 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7144 -2.1193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9474 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9335 -2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7144 -1.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7144 -2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0157 -3.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5225 -1.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3170 -2.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0157 -4.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7006 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9335 -0.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2896 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2896 0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0841 -1.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7142 -0.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5087 -0.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3039 -4.5440 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 5 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 10 2 0 0 0 0 - 8 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 12 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 11 19 1 0 0 0 0 -M END -> -Salt3 - -$$$$ -#178237/339514 -rtcorina 08209612383D -Corina 1.7 0002 26.07.1996 - 50 52 - -0.0176 1.4478 0.0100 C 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.4178 1.9774 -0.0009 C 0 0 0 - -0.7465 1.9470 -1.2109 C 0 0 0 - 0.0224 -0.6843 1.1656 C 0 0 0 - 2.1231 1.4914 -1.2407 C 0 0 0 - -1.4175 3.1321 -1.1397 C 0 0 0 - -0.7081 1.1885 -2.3722 C 0 0 0 - 0.0423 -2.1536 1.1576 C 0 0 0 - 0.0242 -0.0823 2.2214 O 0 0 0 - 2.6011 2.3540 -2.1030 C 0 0 0 - -2.2459 3.6270 -2.1772 C 0 0 0 - -1.1000 3.7764 0.1100 O 0 0 0 - -1.2856 1.7266 -3.4800 C 0 0 0 - 0.0623 -2.8251 2.3064 C 0 0 0 - 3.3065 1.8679 -3.3429 C 0 0 0 - 2.4457 3.8323 -1.8551 C 0 0 0 - -1.9004 2.9903 -3.4374 C 0 0 0 - -3.3455 4.5045 -2.3983 C 0 0 0 - -2.7424 5.0855 0.1114 Pt 0 0 0 - -1.2679 1.0312 -4.6478 O 0 0 0 - 0.0646 -2.0787 3.6155 C 0 0 0 - 0.0828 -4.3320 2.2981 C 0 0 0 - -2.1867 3.5858 -4.6761 C 0 0 0 - -3.6996 5.0144 -3.6030 C 0 0 0 - -4.2455 4.9631 -1.3557 O 0 0 0 - -1.5561 3.1360 -5.7931 O 0 0 0 - -3.0839 4.6045 -4.7808 C 0 0 0 - -0.5278 1.7993 0.9068 H 0 0 0 - 1.4030 3.0672 0.0051 H 0 0 0 - 1.9450 1.6163 0.8822 H 0 0 0 - 2.2346 0.4319 -1.4184 H 0 0 0 - -0.2405 0.2152 -2.3955 H 0 0 0 - 0.0407 -2.6885 0.2193 H 0 0 0 - 3.6319 2.7235 -3.9348 H 0 0 0 - 4.1738 1.2725 -3.0577 H 0 0 0 - 2.6241 1.2563 -3.9330 H 0 0 0 - 2.9024 4.3880 -2.6740 H 0 0 0 - 1.3862 4.0809 -1.7936 H 0 0 0 - 2.9360 4.0971 -0.9183 H 0 0 0 - -0.8471 0.1615 -4.6864 H 0 0 0 - 0.0821 -2.7914 4.4401 H 0 0 0 - 0.9465 -1.4403 3.6683 H 0 0 0 - -0.8332 -1.4646 3.6851 H 0 0 0 - -0.8071 -4.7046 1.7907 H 0 0 0 - 0.9726 -4.6804 1.7738 H 0 0 0 - 0.0975 -4.7008 3.3237 H 0 0 0 - -4.4807 5.7588 -3.6496 H 0 0 0 - -1.7462 3.5393 -6.6512 H 0 0 0 - -3.3057 5.0706 -5.7295 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 29 1 0 - 2 5 1 0 - 3 6 1 0 - 3 30 1 0 - 3 31 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 5 10 2 0 - 6 11 2 0 - 6 32 1 0 - 7 12 1 0 - 7 13 1 0 - 8 14 2 0 - 8 33 1 0 - 9 15 2 0 - 9 34 1 0 - 11 16 1 0 - 11 17 1 0 - 12 18 2 0 - 12 19 1 0 - 13 20 1 0 - 14 21 1 0 - 14 18 1 0 - 15 22 1 0 - 15 23 1 0 - 16 35 1 0 - 16 36 1 0 - 16 37 1 0 - 17 38 1 0 - 17 39 1 0 - 17 40 1 0 - 18 24 1 0 - 19 25 2 0 - 19 26 1 0 - 20 26 1 0 - 21 41 1 0 - 22 42 1 0 - 22 43 1 0 - 22 44 1 0 - 23 45 1 0 - 23 46 1 0 - 23 47 1 0 - 24 27 1 0 - 24 28 2 0 - 25 28 1 0 - 25 48 1 0 - 27 49 1 0 - 28 50 1 0 -> -SaltsErr.001 - -$$$$ -#191561/401028 -rtcorina 11049615053D -Corina 1.7 0002 26.07.1996 - 41 43 - -0.0184 1.5028 0.0103 C 0 0 0 - 0.0021 -0.0041 0.0020 C 0 0 0 - -1.1805 -0.7097 0.0095 C 0 0 0 - 1.2101 -0.6810 -0.0189 C 0 0 0 - -1.1697 -2.1076 0.0042 C 0 0 0 - 1.2399 -2.0580 -0.0091 C 0 0 0 - 0.0499 -2.7927 0.0226 C 0 0 0 - -2.4500 -2.8373 -0.0900 C 0 0 0 - 0.1499 -4.1263 0.0888 O 0 0 0 - -3.5272 -2.1546 -0.3324 N 0 0 0 - -0.9188 -5.1268 0.9730 Zn 0 0 0 - -4.8197 -2.8300 -0.4496 C 0 0 0 - -1.3453 -6.4452 1.9779 O 0 0 0 - -5.3003 -3.2504 0.9402 C 0 0 0 - -2.4788 -7.1498 1.8673 C 0 0 0 - -5.0697 -4.6825 1.1231 N 0 0 0 - -3.7094 -6.5981 1.4983 C 0 0 0 - -2.4046 -8.5225 2.1350 C 0 0 0 - -3.8697 -5.1435 1.3017 C 0 0 0 - -4.8260 -7.4264 1.3512 C 0 0 0 - -3.5198 -9.3204 2.0035 C 0 0 0 - -4.7289 -8.7762 1.6031 C 0 0 0 - -5.9378 -9.6617 1.4432 C 0 0 0 - 1.0042 1.8801 0.0026 H 0 0 0 - -0.5455 1.8639 -0.8728 H 0 0 0 - -0.5286 1.8543 0.9071 H 0 0 0 - -2.1216 -0.1801 0.0200 H 0 0 0 - 2.1356 -0.1250 -0.0436 H 0 0 0 - 2.1885 -2.5739 -0.0259 H 0 0 0 - -2.4891 -3.9088 0.0388 H 0 0 0 - -5.5459 -2.1504 -0.8955 H 0 0 0 - -4.7127 -3.7129 -1.0799 H 0 0 0 - -4.7499 -2.6940 1.6988 H 0 0 0 - -6.3653 -3.0388 1.0357 H 0 0 0 - -1.4668 -8.9584 2.4461 H 0 0 0 - -3.0148 -4.4836 1.3061 H 0 0 0 - -5.7700 -7.0049 1.0386 H 0 0 0 - -3.4508 -10.3774 2.2141 H 0 0 0 - -5.6694 -10.6901 1.6847 H 0 0 0 - -6.7266 -9.3245 2.1156 H 0 0 0 - -6.2917 -9.6108 0.4135 H 0 0 0 - 1 2 1 0 - 1 24 1 0 - 1 25 1 0 - 1 26 1 0 - 2 3 2 0 - 2 4 1 0 - 3 5 1 0 - 3 27 1 0 - 4 6 2 0 - 4 28 1 0 - 5 7 2 0 - 5 8 1 0 - 6 7 1 0 - 6 29 1 0 - 7 9 1 0 - 8 10 2 0 - 8 30 1 0 - 9 11 1 0 - 10 12 1 0 - 11 13 1 0 - 12 14 1 0 - 12 31 1 0 - 12 32 1 0 - 13 15 1 0 - 14 16 1 0 - 14 33 1 0 - 14 34 1 0 - 15 17 2 0 - 15 18 1 0 - 16 19 2 0 - 17 20 1 0 - 17 19 1 0 - 18 21 2 0 - 18 35 1 0 - 19 36 1 0 - 20 22 2 0 - 20 37 1 0 - 21 22 1 0 - 21 38 1 0 - 22 23 1 0 - 23 39 1 0 - 23 40 1 0 - 23 41 1 0 -> -SaltsErr.002 - -$$$$ -#178236/339513 -rtcorina 08209612383D -Corina 1.7 0002 26.07.1996 - 50 52 - -0.0176 1.4478 0.0100 C 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.4178 1.9774 -0.0009 C 0 0 0 - -0.7465 1.9470 -1.2109 C 0 0 0 - 0.0224 -0.6843 1.1656 C 0 0 0 - 2.1231 1.4914 -1.2407 C 0 0 0 - -1.4209 3.1340 -1.1460 C 0 0 0 - -0.7119 1.1925 -2.3765 C 0 0 0 - 0.0423 -2.1536 1.1576 C 0 0 0 - 0.0242 -0.0823 2.2214 O 0 0 0 - 2.6011 2.3540 -2.1030 C 0 0 0 - -2.2104 3.6054 -2.2145 C 0 0 0 - -1.1875 3.8357 0.0444 O 0 0 0 - -1.3273 1.6777 -3.4906 C 0 0 0 - 0.0623 -2.8251 2.3064 C 0 0 0 - 3.3065 1.8679 -3.3429 C 0 0 0 - 2.4457 3.8323 -1.8551 C 0 0 0 - -2.0081 2.9087 -3.4565 C 0 0 0 - -3.1996 4.6118 -2.2875 C 0 0 0 - -2.4346 5.1036 0.0159 Zn 0 0 0 - -1.2831 0.9656 -4.6476 O 0 0 0 - 0.0646 -2.0787 3.6155 C 0 0 0 - 0.0828 -4.3320 2.2981 C 0 0 0 - -2.4978 3.4301 -4.6676 C 0 0 0 - -3.6929 5.0821 -3.4652 C 0 0 0 - -3.7904 5.1761 -1.1389 O 0 0 0 - -2.1417 2.8451 -5.8417 O 0 0 0 - -3.3247 4.5130 -4.6802 C 0 0 0 - -0.5278 1.7993 0.9068 H 0 0 0 - 1.4030 3.0672 0.0051 H 0 0 0 - 1.9450 1.6163 0.8822 H 0 0 0 - 2.2346 0.4319 -1.4184 H 0 0 0 - -0.2060 0.2386 -2.3992 H 0 0 0 - 0.0407 -2.6885 0.2193 H 0 0 0 - 3.6319 2.7235 -3.9348 H 0 0 0 - 4.1738 1.2725 -3.0577 H 0 0 0 - 2.6241 1.2563 -3.9330 H 0 0 0 - 2.9024 4.3880 -2.6740 H 0 0 0 - 1.3862 4.0809 -1.7936 H 0 0 0 - 2.9360 4.0971 -0.9183 H 0 0 0 - -0.8164 0.1191 -4.6768 H 0 0 0 - 0.0821 -2.7914 4.4401 H 0 0 0 - 0.9465 -1.4403 3.6683 H 0 0 0 - -0.8332 -1.4646 3.6851 H 0 0 0 - -0.8071 -4.7046 1.7907 H 0 0 0 - 0.9726 -4.6804 1.7738 H 0 0 0 - 0.0975 -4.7008 3.3237 H 0 0 0 - -4.3837 5.9122 -3.4565 H 0 0 0 - -2.4745 3.1981 -6.6782 H 0 0 0 - -3.6862 4.9206 -5.6127 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 1 29 1 0 - 2 5 1 0 - 3 6 1 0 - 3 30 1 0 - 3 31 1 0 - 4 7 2 0 - 4 8 1 0 - 5 9 1 0 - 5 10 2 0 - 6 11 2 0 - 6 32 1 0 - 7 12 1 0 - 7 13 1 0 - 8 14 2 0 - 8 33 1 0 - 9 15 2 0 - 9 34 1 0 - 11 16 1 0 - 11 17 1 0 - 12 18 2 0 - 12 19 1 0 - 13 20 1 0 - 14 21 1 0 - 14 18 1 0 - 15 22 1 0 - 15 23 1 0 - 16 35 1 0 - 16 36 1 0 - 16 37 1 0 - 17 38 1 0 - 17 39 1 0 - 17 40 1 0 - 18 24 1 0 - 19 25 2 0 - 19 26 1 0 - 20 26 1 0 - 21 41 1 0 - 22 42 1 0 - 22 43 1 0 - 22 44 1 0 - 23 45 1 0 - 23 46 1 0 - 23 47 1 0 - 24 27 1 0 - 24 28 2 0 - 25 28 1 0 - 25 48 1 0 - 27 49 1 0 - 28 50 1 0 -> -SaltsErr - -$$$$ - - -ISIS- 09030213362D - - 27 32 0 0 0 0 0 0 0 0999 V2000 - 5.7965 -4.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8280 -5.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2778 -6.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9467 -5.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8042 -7.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9297 -6.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7598 -7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1069 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1058 -6.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0248 -7.2444 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0230 -5.1164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1869 -5.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1847 -7.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0167 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4750 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5209 -3.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1334 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3375 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2542 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2542 -6.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6964 -4.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7670 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2175 -8.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4113 -3.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0125 -9.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4667 -9.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5051 -4.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 9 13 1 0 0 0 0 - 5 7 2 0 0 0 0 - 10 14 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 15 1 0 0 0 0 - 15 14 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 17 16 2 0 0 0 0 - 8 9 2 0 0 0 0 - 3 18 2 0 0 0 0 - 3 5 1 0 0 0 0 - 18 19 1 0 0 0 0 - 9 10 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 20 2 0 0 0 0 - 10 6 1 0 0 0 0 - 19 21 1 0 0 0 0 - 2 3 1 0 0 0 0 - 20 22 1 0 0 0 0 - 4 11 1 0 0 0 0 - 22 23 1 1 0 0 0 - 11 8 1 0 0 0 0 - 17 24 1 0 0 0 0 - 14 25 1 0 0 0 0 - 4 6 2 0 0 0 0 - 15 26 1 0 0 0 0 - 25 26 2 0 0 0 0 - 8 12 1 0 0 0 0 - 2 27 1 1 0 0 0 -M END -> -sb_test - -$$$$ - - -ISIS- 07300412402D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 5.3356 -6.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6094 -6.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2464 -7.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6094 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3356 -8.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7014 -7.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7014 -5.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3356 -4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6094 -4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2464 -5.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 3 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 10 2 1 0 0 0 0 -M END -> -sb1 - -$$$$ - - ACD/Labs0407041931 - - 3 1 0 0 0 0 0 0 0 0 3 V2000 - 15.9713 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -15.7120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5298 -17.2224 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M CHG 1 3 1 -M ISO 1 3 2 -M END -> -SH - -$$$$ - - ACD/Labs0601041004 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 10.6513 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -11.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 1 4 1 1 0 0 0 -M END -> -simple.000 - -$$$$ - - -ISIS- 11240315022D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 2.2667 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0917 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6762 -4.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6762 -5.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0917 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2667 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6822 -5.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6822 -4.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9510 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4074 -3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4074 -7.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9510 -7.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 1 1 0 0 0 0 - 1 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 10 2 0 0 0 0 - 2 3 1 0 0 0 0 - 5 11 1 0 0 0 0 - 3 4 1 0 0 0 0 - 6 12 1 0 0 0 0 -M END -> -Simple - -$$$$ - - ACD/Labs0601041051 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 9.0508 -18.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -18.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 2 0 0 0 0 - 5 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 -M END -> -simple1db - -$$$$ - - ACD/Labs0601041040 - - 9 7 0 0 0 0 0 0 0 0 1 V2000 - 10.6513 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -11.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -6.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0853 -9.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6845 -7.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4747 -7.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0853 -11.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 1 4 1 1 0 0 0 - 6 7 1 1 0 0 0 - 6 8 1 1 0 0 0 - 6 9 1 1 0 0 0 - 6 5 1 6 0 0 0 -M END -> -simple2 - -$$$$ - - ACD/Labs0601041046 - - 14 11 0 0 0 0 0 0 0 0 1 V2000 - 10.6513 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -7.4503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -11.7108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -6.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0853 -9.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6845 -7.3263 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4747 -7.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0853 -11.5868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7458 -14.3031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8586 -16.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4578 -14.7089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2481 -14.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8586 -18.9694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 1 4 1 1 0 0 0 - 6 7 1 1 0 0 0 - 6 8 1 1 0 0 0 - 6 9 1 1 0 0 0 - 6 5 1 6 0 0 0 - 11 12 1 1 0 0 0 - 11 13 1 1 0 0 0 - 11 14 1 1 0 0 0 - 11 10 1 6 0 0 0 -M END -> -simple3 - -$$$$ - - Marvin 06140418483D - - 45 46 0 0 0 0 999 V2000 - 16.4135 0.5514 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0440 0.9885 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7436 2.5022 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9471 0.7232 1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0325 -0.8489 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9049 -0.9032 2.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9233 -1.0194 -0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8656 1.3282 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0532 -0.7011 1.7099 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.7256 -1.3746 0.5083 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.0399 0.5493 0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.0328 0.6656 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3415 1.1533 0.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 - 15.3356 2.1300 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4916 1.0079 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6007 0.1414 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4754 2.0649 2.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4211 2.9072 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5295 2.1163 4.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3190 3.3297 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1578 4.1011 4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3365 3.4506 6.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1750 4.2924 6.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5914 2.3370 7.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6152 2.4119 8.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8088 1.1237 6.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9843 0.3600 7.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7741 1.0000 5.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9185 0.1515 4.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4633 -0.3910 4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2142 -0.3782 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7507 -0.9648 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1198 0.5189 3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6355 -1.1584 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2140 -0.5719 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6416 -2.0793 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1299 -1.1201 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8713 -2.8765 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5084 -3.2286 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0010 -3.3072 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1978 -3.0618 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3609 -1.5385 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8183 -1.1493 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2623 -2.5124 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3038 -1.3046 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 - 42 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 42 45 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 38 41 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 1 0 0 0 0 - 34 37 1 0 0 0 0 - 30 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 30 33 1 0 0 0 0 - 28 29 1 0 0 0 0 - 26 27 1 0 0 0 0 - 26 28 4 0 0 0 0 - 24 25 1 0 0 0 0 - 24 26 4 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 4 0 0 0 0 - 20 21 1 0 0 0 0 - 20 22 4 0 0 0 0 - 19 20 4 0 0 0 0 - 19 28 4 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 2 0 0 0 0 - 13 14 1 6 0 0 0 - 13 15 1 0 0 0 0 - 11 12 1 1 0 0 0 - 11 13 1 0 0 0 0 - 10 38 1 6 0 0 0 - 9 10 1 0 0 0 0 - 9 34 1 1 0 0 0 - 8 11 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 42 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 30 1 0 0 0 0 - 5 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 3 8 2 0 0 0 0 - 1 2 1 0 0 0 0 - 1 13 1 0 0 0 0 -M END -> -SL0010_three_dimensions - -$$$$ - - -ISIS- 09290317052D - - 48 44 0 0 0 0 0 0 0 0999 V2000 - -3.2259 -10.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9299 -10.3268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.2964 -11.4576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.9590 -12.5716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.2550 -12.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2673 -9.2128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3255 -13.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0004 -11.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8980 -8.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0288 -9.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0294 -13.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9880 -14.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7866 -10.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0826 -10.6143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7161 -11.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.0535 -12.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.7575 -12.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7452 -9.5003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6870 -13.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0121 -11.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1145 -8.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0413 -9.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9831 -14.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0245 -15.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8283 -10.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1243 -10.6935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.7578 -11.8243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.0952 -12.9382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.7992 -12.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7869 -9.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.7287 -14.0691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.0538 -11.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1562 -8.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0829 -9.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0248 -14.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0661 -15.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8408 -10.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1368 -10.9810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.7703 -12.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.1077 -13.2257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.8117 -13.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7994 -9.8669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.7412 -14.3566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 16.0663 -12.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1687 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0954 -9.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0373 -14.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0786 -15.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23 19 1 0 0 0 0 - 24 19 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 7 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 2 6 1 1 0 0 0 - 26 25 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 26 30 1 1 0 0 0 - 28 31 1 1 0 0 0 - 27 32 1 1 0 0 0 - 33 30 1 0 0 0 0 - 34 30 1 0 0 0 0 - 35 31 1 0 0 0 0 - 36 31 1 0 0 0 0 - 4 7 1 1 0 0 0 - 3 8 1 1 0 0 0 - 9 6 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 14 18 1 6 0 0 0 - 16 19 1 6 0 0 0 - 15 20 1 6 0 0 0 - 21 18 1 0 0 0 0 - 22 18 1 0 0 0 0 - 38 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 38 42 1 6 0 0 0 - 40 43 1 6 0 0 0 - 39 44 1 6 0 0 0 - 45 42 1 0 0 0 0 - 46 42 1 0 0 0 0 - 47 43 1 0 0 0 0 - 48 43 1 0 0 0 0 -M ISO 4 1 16 13 16 29 16 41 16 -M END -> -small-example-iso - -$$$$ - - -ISIS- 09290317132D - - 56 52 0 0 0 0 0 0 0 0999 V2000 - -3.1592 -19.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8632 -19.9101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.2297 -21.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.8923 -22.1549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.1883 -22.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2006 -18.7961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.2588 -23.2858 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.0663 -21.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8313 -17.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0954 -18.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0373 -23.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9214 -24.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7167 -17.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0250 -24.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8533 -20.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1493 -20.1976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7828 -21.3285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.1202 -22.4424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.8242 -22.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8119 -19.0836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7537 -23.5733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0788 -21.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1812 -17.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1079 -19.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0498 -23.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0911 -24.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2958 -17.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0417 -24.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8949 -20.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1910 -20.2768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.8245 -21.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.1619 -22.5216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.8659 -22.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8535 -19.1628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.7954 -23.6524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.1205 -21.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2228 -18.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1496 -19.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0914 -23.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1328 -24.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3375 -17.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0833 -24.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9074 -20.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2035 -20.5643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.8370 -21.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.1744 -22.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.8784 -22.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8660 -19.4503 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.8079 -23.9399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 16.1330 -21.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2353 -18.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1621 -19.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1039 -23.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1453 -25.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3500 -17.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0958 -25.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25 28 1 0 0 0 0 - 9 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 2 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 3 8 1 1 0 0 0 - 30 29 1 0 0 0 0 - 31 30 1 0 0 0 0 - 32 31 1 0 0 0 0 - 33 32 1 0 0 0 0 - 30 34 1 1 0 0 0 - 32 35 1 1 0 0 0 - 31 36 1 1 0 0 0 - 37 34 1 0 0 0 0 - 38 34 1 0 0 0 0 - 39 35 1 0 0 0 0 - 40 35 1 0 0 0 0 - 9 6 1 0 0 0 0 - 37 41 1 0 0 0 0 - 10 6 1 0 0 0 0 - 39 42 1 0 0 0 0 - 11 7 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 16 20 1 6 0 0 0 - 18 21 1 6 0 0 0 - 17 22 1 6 0 0 0 - 23 20 1 0 0 0 0 - 24 20 1 0 0 0 0 - 25 21 1 0 0 0 0 - 26 21 1 0 0 0 0 - 44 43 1 0 0 0 0 - 45 44 1 0 0 0 0 - 46 45 1 0 0 0 0 - 47 46 1 0 0 0 0 - 44 48 1 6 0 0 0 - 46 49 1 6 0 0 0 - 45 50 1 6 0 0 0 - 51 48 1 0 0 0 0 - 52 48 1 0 0 0 0 - 53 49 1 0 0 0 0 - 54 49 1 0 0 0 0 - 12 7 1 0 0 0 0 - 51 55 1 0 0 0 0 - 23 27 1 0 0 0 0 - 53 56 1 0 0 0 0 -M ISO 4 1 16 15 16 33 16 47 16 -M END -> -small-example-iso2 - -$$$$ - - -ISIS- 09290315172D - - 24 22 0 0 0 0 0 0 0 0999 V2000 - -3.2259 -10.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9299 -10.3268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.2964 -11.4576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.9590 -12.5716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.2550 -12.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2673 -9.2128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3255 -13.7024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.0004 -11.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8980 -8.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0288 -9.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0294 -13.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9880 -14.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7866 -10.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0826 -10.6143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7161 -11.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.0535 -12.8591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.7575 -12.8423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7452 -9.5003 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6870 -13.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0121 -11.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1145 -8.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0413 -9.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9831 -14.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0245 -15.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12 7 1 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 2 6 1 1 0 0 0 - 4 7 1 1 0 0 0 - 3 8 1 1 0 0 0 - 9 6 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 7 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 14 18 1 6 0 0 0 - 16 19 1 6 0 0 0 - 15 20 1 6 0 0 0 - 21 18 1 0 0 0 0 - 22 18 1 0 0 0 0 - 23 19 1 0 0 0 0 - 24 19 1 0 0 0 0 -M END -> -small-example - -$$$$ -trans-2,3-Dimethylsuccinimide - CDK -NMRShiftDB 20026972 mynmrshiftdb_shk3_2004-06-30_01:52:10_0964 - 9 9 0 0 0 0 0 0 0 0999 V2000 - 2.8200 10.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5287 10.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1112 10.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6400 10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2100 10.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0000 10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3600 9.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4700 10.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2500 10.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 6 3 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 6 1 0 0 0 0 - 4 8 1 6 0 0 0 - 6 9 1 1 0 0 0 -M END - -> -small - -$$$$ - - -ISIS- 12120313152D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - -0.8133 -13.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3067 -13.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.4367 -13.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3067 -14.5700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3067 -11.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 2 3 1 1 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 -M END -> -smi-test - -$$$$ - - -ISIS- 12120313212D - - 18 20 0 0 0 0 0 0 0 0999 V2000 - -0.8900 -6.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2900 -7.8325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1300 -8.7825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7100 -6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6500 -7.8325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4700 -8.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0700 -9.0225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3000 -7.1325 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7200 -8.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1400 -6.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1400 -9.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5600 -8.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.5400 -5.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7800 -8.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6000 -7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8300 -10.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9700 -9.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2100 -7.1325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 6 0 0 0 - 2 3 1 1 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 1 0 0 0 - 5 8 1 6 0 0 0 - 9 8 1 6 0 0 0 - 9 7 1 1 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 8 1 0 0 0 0 - 14 8 1 0 0 0 0 - 15 7 1 0 0 0 0 - 16 7 1 0 0 0 0 - 12 17 1 1 0 0 0 - 12 18 1 6 0 0 0 -M END -> -smi-test2 - -$$$$ - - ACD/Labs0506041311 - - 42 40 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -3.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -4.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -10.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -10.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -8.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -4.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -5.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -6.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -14.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -16.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3025 -7.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -13.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7728 -16.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6325 -15.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3720 -19.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2318 -19.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -21.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 7 1 2 0 0 0 0 - 8 3 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 18 12 2 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 2 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 2 0 0 0 0 - 30 29 1 0 0 0 0 - 31 30 2 0 0 0 0 - 25 31 1 0 0 0 0 - 32 19 2 0 0 0 0 - 32 26 1 0 0 0 0 - 34 33 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 36 2 0 0 0 0 - 38 36 1 0 0 0 0 - 39 38 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 40 1 0 0 0 0 -M ISO 5 33 35 34 2 39 2 41 2 42 3 -M END -> -sp2rings - -$$$$ - - ACD/Labs0730041010 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 9.0508 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -11.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -9.5805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -12.7815 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 -M END -> -sp3 - -$$$$ - - ACD/Labs0803041606 - - 24 21 0 0 0 0 0 0 0 0 1 V2000 - 6.6613 -4.5310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -9.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -11.4515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5912 -4.5761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5912 -6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4609 -6.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4509 -8.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5912 -9.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4609 -9.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5912 -11.4966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8517 -8.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7289 -13.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7289 -16.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5986 -16.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5886 -17.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7289 -19.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5986 -19.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7289 -20.9081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9894 -17.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 2 3 1 4 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 1 4 0 0 0 - 5 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 10 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 12 16 1 1 0 0 0 - 18 17 1 1 0 0 0 - 18 19 1 4 0 0 0 - 20 18 1 0 0 0 0 - 21 20 1 0 0 0 0 - 21 22 1 4 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 0 0 0 0 -M END -> -sp3_unkn - -$$$$ - - ACD/Labs0730041032 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 9.2247 -11.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4170 -11.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4075 -13.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4266 -9.0611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 2 4 1 4 0 0 0 -M ISO 1 3 2 -M END -> -sp3d - -$$$$ - - ACD/Labs0818041814 - - 29 36 0 0 0 0 0 0 0 0 2 V2000 - 13.1645 -17.5704 2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8353 -16.3100 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0234 -15.2891 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3613 -15.9648 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1064 -14.2264 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6850 -15.2788 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5534 -14.7286 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5989 -12.2740 -0.2954 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9575 -14.2557 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6543 -14.1495 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1563 -10.1196 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4899 -12.8333 -1.0388 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.6418 -11.8954 -1.2919 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.5818 -14.1395 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7587 -12.9433 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2307 -9.0416 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7124 -9.6109 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3945 -11.7633 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1586 -10.4606 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2280 -12.6215 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8554 -12.2666 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4726 -7.8325 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5093 -9.2492 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9473 -8.1703 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5488 -10.3698 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4992 -10.7513 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8254 -12.0024 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1954 -13.0515 -2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1941 -6.3918 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 13 19 2 0 0 0 0 - 14 20 2 0 0 0 0 - 15 21 1 0 0 0 0 - 16 22 1 0 0 0 0 - 16 23 2 0 0 0 0 - 17 24 1 0 0 0 0 - 17 25 2 0 0 0 0 - 19 26 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 5 7 1 0 0 0 0 - 9 12 1 0 0 0 0 - 13 15 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 18 25 1 0 0 0 0 - 21 26 2 0 0 0 0 -M CHG 2 12 1 13 1 -M END -> -Sp3SmallRing - -$$$$ - - ACD/Labs0818041814 - - 29 36 0 0 0 0 0 0 0 0 2 V2000 - 13.1645 -17.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8353 -16.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0234 -15.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3613 -15.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1064 -14.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6850 -15.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5534 -14.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5989 -12.2740 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9575 -14.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6543 -14.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1563 -10.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4899 -12.8333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.6418 -11.8954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.5818 -14.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7587 -12.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2307 -9.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7124 -9.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3945 -11.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1586 -10.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2280 -12.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8554 -12.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4726 -7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5093 -9.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9473 -8.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5488 -10.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4992 -10.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8254 -12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1954 -13.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1941 -6.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 1 0 0 0 0 - 6 9 2 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 8 13 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 2 0 0 0 0 - 13 19 2 0 0 0 0 - 14 20 2 0 0 0 0 - 15 21 1 0 0 0 0 - 16 22 1 0 0 0 0 - 16 23 2 0 0 0 0 - 17 24 1 0 0 0 0 - 17 25 2 0 0 0 0 - 19 26 1 0 0 0 0 - 20 27 1 0 0 0 0 - 21 28 1 0 0 0 0 - 22 29 1 0 0 0 0 - 5 7 1 0 0 0 0 - 9 12 1 0 0 0 0 - 13 15 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 18 25 1 0 0 0 0 - 21 26 2 0 0 0 0 -M CHG 2 12 1 13 1 -M END -> -Sp3SmallRing2D - -$$$$ - - -ISIS- 03040217172D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 6.1000 -10.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0201 -9.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9403 -10.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5375 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6084 -11.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1798 -9.9646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.1798 -8.9021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2597 -10.4959 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9311 -9.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 9 1 1 0 0 0 -M END -> -ss.001 - -$$$$ - - -ISIS- 04080317302D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - -0.4667 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2458 -2.4583 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 0.9583 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5417 -2.2833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 -A 2 -N+ -A 4 -NH -M CHG 2 2 1 4 1 -M ISO 1 4 20 -M END -> -ss - -$$$$ - - ACD/Labs0602041337 - - 17 19 0 0 0 0 0 0 0 0 1 V2000 - 9.3029 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3029 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4132 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -6.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4132 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9280 -3.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4687 -3.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1983 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6640 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7744 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7744 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6640 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 8 1 2 0 0 0 0 - 9 3 1 0 0 0 0 - 10 4 2 0 0 0 0 - 11 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 6 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 7 17 1 0 0 0 0 -M END -> -ster-taut-ring - -$$$$ - - ACD/Labs0602041401 - - 26 28 0 0 0 0 0 0 0 0 1 V2000 - 9.3029 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3029 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4132 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -5.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -6.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4132 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9280 -3.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4687 -3.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1983 -2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6640 -7.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7744 -8.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7744 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6640 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0938 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9834 -10.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2109 -4.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1006 -5.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7812 -4.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8915 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8915 -6.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7812 -8.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2109 -8.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1006 -6.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 8 1 2 0 0 0 0 - 9 3 1 0 0 0 0 - 10 4 2 0 0 0 0 - 11 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 6 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 7 17 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 19 1 0 0 0 0 - 22 21 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 2 0 0 0 0 - 25 24 1 0 0 0 0 - 26 25 2 0 0 0 0 - 20 26 1 0 0 0 0 - 18 19 1 0 0 0 0 -M END -> -ster-taut-ring2 - -$$$$ - - -ISIS- 09130210472D - - 11 9 0 0 0 0 0 0 0 0999 V2000 - -1.9417 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8792 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9333 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4750 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1750 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1125 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0500 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7000 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7083 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7625 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 6 7 2 0 0 0 0 - 7 8 2 0 0 0 0 - 3 4 1 1 0 0 0 - 8 9 1 1 0 0 0 - 1 2 2 0 0 0 0 - 6 10 1 6 0 0 0 - 1 5 1 6 0 0 0 - 9 11 1 0 0 0 0 -M END -> -Stereo-cumul - -$$$$ - - -ISIS- 01110212142D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -3.3179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -6.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -7.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -0.8816 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 1.5547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9930 -0.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -8.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -11.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 1.5584 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2333 3.5500 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 1 0 0 0 - 7 13 1 1 0 0 0 -M ISO 1 6 13 -M END -> -Stereo-DT - -$$$$ - - -ISIS- 06170219082D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 1.1792 1.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.1458 -3.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.3208 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.9292 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7708 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8333 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 1 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 1 1 0 0 0 0 - 1 3 1 1 0 0 0 - 6 2 1 0 0 0 0 -M END -> -Stereo-test - -$$$$ - - -ISIS- 08150210112D - - 90106 0 0 0 0 0 0 0 0999 V2000 - -3.2208 -0.7792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.8250 1.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2042 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8792 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5708 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8083 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7167 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3333 -0.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.7292 1.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3500 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3250 -2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9833 -2.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7458 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8375 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1542 -0.3083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.9917 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6375 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1667 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1000 -3.9958 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - 14.4333 -0.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.2708 1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0375 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0083 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4083 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3792 -4.0917 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 - 9.0917 -17.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.9292 -15.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8083 -15.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7667 -17.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1042 -18.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0375 -21.2417 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1792 -16.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9042 -23.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5292 -22.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2292 -17.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.0667 -15.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8042 -19.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9042 -18.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2417 -18.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1750 -21.2917 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0167 -19.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0417 -23.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6667 -22.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0083 -16.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.1708 -14.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2917 -14.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.3333 -17.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9958 -17.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0625 -20.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0792 -15.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1958 -22.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5708 -22.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1292 -16.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.9667 -14.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7042 -18.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8042 -17.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1417 -17.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0750 -20.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.9167 -18.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9417 -22.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5667 -22.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2750 -8.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.1125 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7917 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9500 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2875 -9.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2208 -12.1125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.9458 -13.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5542 -8.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.3917 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1583 -9.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1292 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5292 -9.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5000 -12.2083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.2250 -13.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2958 -9.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.9000 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2792 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9542 -11.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6458 -11.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8833 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7917 -13.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7083 -9.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.1042 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7250 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0500 -10.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3583 -10.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1208 -5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2125 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34 33 1 0 0 0 0 - 35 32 1 0 0 0 0 - 35 34 1 0 0 0 0 - 8 9 1 1 0 0 0 - 36 37 1 1 0 0 0 - 8 10 1 6 0 0 0 - 36 38 1 0 0 0 0 - 36 39 1 6 0 0 0 - 8 11 1 0 0 0 0 - 36 40 1 6 0 0 0 - 39 41 1 0 0 0 0 - 40 41 1 0 0 0 0 - 41 37 1 1 0 0 0 - 8 12 1 0 0 0 0 - 43 42 1 0 0 0 0 - 9 13 1 0 0 0 0 - 44 41 1 0 0 0 0 - 44 43 1 0 0 0 0 - 38 42 1 0 0 0 0 - 13 10 1 0 0 0 0 - 45 46 1 1 0 0 0 - 11 14 1 0 0 0 0 - 45 47 1 0 0 0 0 - 12 14 1 0 0 0 0 - 45 48 1 6 0 0 0 - 45 49 1 6 0 0 0 - 48 50 1 0 0 0 0 - 49 50 1 0 0 0 0 - 50 46 1 1 0 0 0 - 15 16 1 1 0 0 0 - 51 47 1 0 0 0 0 - 52 51 1 0 0 0 0 - 15 17 1 0 0 0 0 - 53 50 1 0 0 0 0 - 53 52 1 0 0 0 0 - 15 18 1 6 0 0 0 - 54 55 1 1 0 0 0 - 54 56 1 0 0 0 0 - 15 19 1 6 0 0 0 - 54 57 1 6 0 0 0 - 54 58 1 6 0 0 0 - 18 20 1 0 0 0 0 - 57 59 1 0 0 0 0 - 58 59 1 0 0 0 0 - 59 55 1 1 0 0 0 - 19 20 1 0 0 0 0 - 20 16 1 1 0 0 0 - 61 60 1 0 0 0 0 - 1 2 1 1 0 0 0 - 62 59 1 0 0 0 0 - 62 61 1 0 0 0 0 - 56 60 1 0 0 0 0 - 21 22 1 1 0 0 0 - 63 64 1 1 0 0 0 - 1 3 1 6 0 0 0 - 63 65 1 0 0 0 0 - 21 23 1 0 0 0 0 - 63 66 1 6 0 0 0 - 63 67 1 6 0 0 0 - 21 24 1 6 0 0 0 - 66 68 1 0 0 0 0 - 67 68 1 0 0 0 0 - 68 64 1 1 0 0 0 - 1 4 1 0 0 0 0 - 68 69 1 0 0 0 0 - 21 25 1 6 0 0 0 - 70 71 1 1 0 0 0 - 24 26 1 0 0 0 0 - 70 72 1 0 0 0 0 - 25 26 1 0 0 0 0 - 70 73 1 6 0 0 0 - 26 22 1 1 0 0 0 - 70 74 1 6 0 0 0 - 1 5 1 0 0 0 0 - 73 75 1 0 0 0 0 - 74 75 1 0 0 0 0 - 75 71 1 1 0 0 0 - 75 76 1 0 0 0 0 - 27 28 1 1 0 0 0 - 2 6 1 0 0 0 0 - 77 78 1 1 0 0 0 - 27 29 1 0 0 0 0 - 77 79 1 6 0 0 0 - 6 3 1 0 0 0 0 - 77 80 1 0 0 0 0 - 27 30 1 6 0 0 0 - 77 81 1 0 0 0 0 - 78 82 1 0 0 0 0 - 82 79 1 0 0 0 0 - 27 31 1 6 0 0 0 - 80 83 1 0 0 0 0 - 81 83 1 0 0 0 0 - 4 7 1 0 0 0 0 - 30 32 1 0 0 0 0 - 84 85 1 1 0 0 0 - 31 32 1 0 0 0 0 - 84 86 1 6 0 0 0 - 32 28 1 1 0 0 0 - 84 87 1 0 0 0 0 - 5 7 1 0 0 0 0 - 84 88 1 0 0 0 0 - 33 29 1 0 0 0 0 - 85 89 1 0 0 0 0 - 89 86 1 0 0 0 0 - 87 90 1 0 0 0 0 - 88 90 1 0 0 0 0 -M END -> -Stereo-test3 - -$$$$ - - -ISIS- 08160208392D - -203226 0 0 0 0 0 0 0 0999 V2000 - -3.5167 0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7667 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0 - 10.4250 -12.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.4623 -12.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9037 -13.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9410 -13.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.8888 -12.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4197 -14.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8917 -16.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6417 -17.5250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.1083 -18.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3917 -16.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5583 -18.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3083 -17.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.3708 -17.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.9000 -16.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.1208 -18.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.1708 -15.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2333 -15.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.9583 -16.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0375 -17.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8708 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0 0 0 - 68 72 1 0 0 0 0 -168167 1 0 0 0 0 - 27 28 1 0 0 0 0 -168169 1 0 0 0 0 - 6 7 1 0 0 0 0 -168170 1 1 0 0 0 - 74 73 1 1 0 0 0 -168171 1 6 0 0 0 - 28 29 1 0 0 0 0 -172170 1 1 0 0 0 -171172 1 6 0 0 0 - 74 75 1 0 0 0 0 -173174 1 1 0 0 0 -173176 1 6 0 0 0 - 74 76 1 0 0 0 0 -175174 1 1 0 0 0 - 28 30 1 1 0 0 0 -175176 1 6 0 0 0 - 74 77 1 0 0 0 0 -175177 1 0 0 0 0 - 7 8 1 0 0 0 0 -175178 1 0 0 0 0 -172173 1 0 0 0 0 - 76 78 1 0 0 0 0 - 77 78 1 0 0 0 0 -179180 1 1 0 0 0 - 28 31 1 0 0 0 0 -179181 1 6 0 0 0 - 78 79 1 0 0 0 0 -182180 1 1 0 0 0 -181182 1 6 0 0 0 - 25 26 1 0 0 0 0 -182183 1 0 0 0 0 - 79 80 1 0 0 0 0 -182184 1 0 0 0 0 -173179 1 0 0 0 0 -179172 1 0 0 0 0 - 79 81 1 0 0 0 0 -186185 1 1 0 0 0 - 7 9 1 0 0 0 0 -186187 1 0 0 0 0 - 80 82 1 0 0 0 0 -186188 1 0 0 0 0 - 80 84 1 0 0 0 0 -186189 1 0 0 0 0 - 32 33 1 0 0 0 0 -188190 1 0 0 0 0 -189190 1 0 0 0 0 - 82 83 1 0 0 0 0 -191190 1 1 0 0 0 -191192 1 1 0 0 0 - 83 84 1 0 0 0 0 -191193 1 1 0 0 0 - 32 34 1 0 0 0 0 -192194 1 0 0 0 0 -192196 1 0 0 0 0 - 81 85 1 0 0 0 0 -194195 1 0 0 0 0 - 8 10 1 0 0 0 0 -195196 1 0 0 0 0 - 81 86 1 0 0 0 0 -193197 1 0 0 0 0 - 33 35 1 0 0 0 0 -193198 1 0 0 0 0 - 85 87 1 0 0 0 0 -197199 1 0 0 0 0 -198199 1 0 0 0 0 - 86 87 1 0 0 0 0 -195200 1 1 0 0 0 - 34 35 1 0 0 0 0 -195201 1 0 0 0 0 - 83 88 1 1 0 0 0 -199202 1 0 0 0 0 - 8 12 1 0 0 0 0 -199203 1 1 0 0 0 -M END -> -Stereo-test4 - -$$$$ - - -ISIS- 08160208392D - - 23 26 0 0 0 0 0 0 0 0999 V2000 - 0.9000 -2.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.6458 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5833 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1458 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1458 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1750 -0.3458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2083 -5.3083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2667 -2.8750 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2333 -0.3458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2667 -5.3083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8625 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0792 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1458 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0208 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2342 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2063 -4.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2958 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2958 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1750 2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8250 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4875 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2042 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9167 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 11 6 1 0 0 0 0 - 6 2 1 0 0 0 0 - 12 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 13 7 1 0 0 0 0 - 7 3 1 0 0 0 0 - 14 7 1 0 0 0 0 - 1 4 1 1 0 0 0 - 9 15 1 0 0 0 0 - 8 6 1 0 0 0 0 - 10 16 1 0 0 0 0 - 8 7 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 18 2 0 0 0 0 - 9 6 1 0 0 0 0 - 9 19 1 0 0 0 0 - 1 5 1 6 0 0 0 - 9 20 1 0 0 0 0 - 10 7 1 0 0 0 0 - 10 21 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 22 1 0 0 0 0 - 10 8 1 0 0 0 0 - 4 23 1 0 0 0 0 -M END -> -Stereo-test5 - -$$$$ - - -ISIS- 08200211492D - - 41 41 0 0 0 0 0 0 0 0999 V2000 - -1.6417 -0.2833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7875 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2750 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9125 -1.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6667 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4458 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4208 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8875 -1.5833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.6458 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8958 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1667 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5792 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1375 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9250 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8417 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1750 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0917 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4792 -1.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.2333 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.2292 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.0417 -2.4667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.1042 -2.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.7351 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1333 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0125 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5083 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4792 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0208 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1292 -6.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.2125 -6.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4625 -6.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.0667 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2208 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1917 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4583 -7.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3750 -6.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.1250 -7.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5208 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3667 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3958 -6.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19 20 1 0 0 0 0 - 1 9 1 1 0 0 0 - 20 21 1 0 0 0 0 - 22 19 1 6 0 0 0 - 22 21 1 6 0 0 0 - 9 10 1 0 0 0 0 - 23 19 1 0 0 0 0 - 23 21 1 0 0 0 0 - 20 24 1 1 0 0 0 - 10 11 1 0 0 0 0 - 22 25 1 1 0 0 0 - 4 5 1 0 0 0 0 - 22 26 1 1 0 0 0 - 1 12 1 0 0 0 0 - 23 27 1 1 0 0 0 - 20 28 1 6 0 0 0 - 8 13 1 1 0 0 0 - 23 29 1 6 0 0 0 - 4 6 1 0 0 0 0 - 13 14 1 0 0 0 0 - 31 30 1 1 0 0 0 - 1 2 1 0 0 0 0 - 31 32 1 1 0 0 0 - 30 32 1 0 0 0 0 - 14 15 1 0 0 0 0 - 31 33 1 0 0 0 0 - 5 7 1 0 0 0 0 - 30 34 1 0 0 0 0 - 8 16 1 0 0 0 0 - 32 35 1 0 0 0 0 - 4 1 1 1 0 0 0 - 16 17 1 0 0 0 0 - 37 36 1 1 0 0 0 - 37 38 1 1 0 0 0 - 36 38 1 0 0 0 0 - 8 18 1 0 0 0 0 - 37 39 1 0 0 0 0 - 4 8 1 0 0 0 0 - 36 40 1 0 0 0 0 - 2 3 1 0 0 0 0 - 38 41 1 0 0 0 0 -M END -> -Stereo-test6 - -$$$$ - - -ISIS- 08230213172D - -156160 0 0 0 0 0 0 0 0999 V2000 - -3.4417 -0.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.3125 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6875 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1708 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4458 0.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.4167 -0.6667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.7208 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4500 2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5333 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9167 1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0000 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4208 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8500 0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8167 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2750 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3167 -0.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4458 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0708 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5875 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3125 0.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3417 -0.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.0375 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3083 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2250 2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8417 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7583 1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3375 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9083 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9417 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0333 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3667 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3458 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0917 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2875 -1.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.4167 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5583 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2833 -0.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 14.3125 -1.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.0083 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2792 1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1958 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8125 0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7292 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3083 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8792 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9125 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0042 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3167 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0625 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9875 -0.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1167 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7417 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2583 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9833 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0125 -0.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.7083 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9792 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8958 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5125 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4292 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0083 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5792 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6125 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7042 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0375 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0167 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7625 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0053 -5.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1889 -6.1769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.0565 -6.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3257 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3724 -6.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5093 -6.2378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.6461 -5.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5474 -6.6794 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 - -5.0465 -9.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3079 -9.9668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.3667 -9.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5542 -10.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3333 -10.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5364 -9.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3528 -10.1477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.4851 -10.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2159 -9.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1693 -10.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0324 -10.2086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.8955 -9.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9568 -10.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5368 -9.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8913 -10.0918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.9500 -9.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9167 -10.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7917 -10.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6511 -12.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8347 -12.9269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.7024 -13.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9716 -12.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0182 -13.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1551 -12.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.2920 -12.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2307 -13.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6507 -12.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7038 -12.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7625 -12.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9500 -12.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.7417 -13.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1375 -12.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3250 -12.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.1375 -13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5125 -12.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7000 -12.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5125 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4053 -14.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5889 -15.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.4565 -16.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7257 -14.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7724 -16.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9093 -15.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.0461 -14.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0151 -16.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4049 -15.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9496 -15.3710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0083 -14.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1958 -15.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.9875 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3833 -14.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5708 -15.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3833 -16.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7583 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9458 -15.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7583 -16.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74 76 1 1 0 0 0 - 6 13 1 0 0 0 0 - 74 77 1 6 0 0 0 - 34 35 1 0 0 0 0 - 78 76 1 1 0 0 0 - 78 77 1 6 0 0 0 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0 0 0 0 0 - 11.8667 0.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2000 -0.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.1417 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.4000 -0.0458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.2917 -2.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.2333 -1.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.4917 -2.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.6042 -6.5792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.8583 -5.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.4250 -7.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.8583 -6.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.7500 -9.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.0042 -8.2333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.5708 -9.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.0042 -9.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.0583 -9.8000 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - 15.5875 -8.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.5125 -8.6542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.8042 -7.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4 6 1 0 0 0 0 - 14 16 1 1 0 0 0 - 1 2 1 0 0 0 0 - 15 17 1 1 0 0 0 - 16 17 1 0 0 0 0 - 10 14 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 11 15 1 0 0 0 0 - 12 18 1 1 0 0 0 - 16 18 1 1 0 0 0 - 7 8 1 6 0 0 0 - 19 13 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 3 2 1 1 0 0 0 - 20 10 1 0 0 0 0 - 20 14 1 0 0 0 0 - 20 18 1 1 0 0 0 - 9 8 1 6 0 0 0 - 21 11 1 0 0 0 0 - 15 21 1 0 0 0 0 - 21 19 1 1 0 0 0 - 21 20 1 0 0 0 0 - 7 9 1 0 0 0 0 - 5 8 1 0 0 0 0 - 22 23 1 0 0 0 0 - 4 7 1 0 0 0 0 - 24 23 1 1 0 0 0 - 22 24 1 6 0 0 0 - 6 9 1 0 0 0 0 - 6 2 1 1 0 0 0 - 26 25 1 1 0 0 0 - 9 2 1 1 0 0 0 - 26 27 1 1 0 0 0 - 25 27 1 0 0 0 0 - 5 3 1 6 0 0 0 - 3 8 1 0 0 0 0 - 28 29 1 6 0 0 0 - 4 1 1 1 0 0 0 - 30 29 1 6 0 0 0 - 28 30 1 0 0 0 0 - 26 29 1 0 0 0 0 - 25 28 1 0 0 0 0 - 27 30 1 0 0 0 0 - 27 23 1 1 0 0 0 - 30 23 1 1 0 0 0 - 26 24 1 6 0 0 0 - 24 29 1 0 0 0 0 - 25 22 1 1 0 0 0 - 28 22 1 1 0 0 0 - 7 1 1 1 0 0 0 - 1 3 1 6 0 0 0 - 31 32 1 0 0 0 0 - 31 33 1 1 0 0 0 - 10 11 1 0 0 0 0 - 32 34 1 1 0 0 0 - 33 34 1 0 0 0 0 - 10 12 1 1 0 0 0 - 35 36 1 0 0 0 0 - 5 4 1 1 0 0 0 - 35 37 1 1 0 0 0 - 11 13 1 1 0 0 0 - 36 38 1 1 0 0 0 - 37 38 1 0 0 0 0 - 31 35 1 0 0 0 0 - 33 37 1 0 0 0 0 - 34 38 1 0 0 0 0 - 32 36 1 0 0 0 0 - 12 13 1 0 0 0 0 - 33 39 1 1 0 0 0 - 37 39 1 1 0 0 0 - 40 34 1 0 0 0 0 - 40 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 5 6 1 1 0 0 0 - 41 31 1 0 0 0 0 - 41 35 1 0 0 0 0 - 41 39 1 1 0 0 0 - 14 15 1 0 0 0 0 - 42 32 1 0 0 0 0 - 36 42 1 0 0 0 0 - 42 40 1 1 0 0 0 - 42 41 1 0 0 0 0 -M END -> -Stereo-test8 - -$$$$ - - -ISIS- 09030215382D - - 92 89 0 0 0 0 0 0 0 0999 V2000 - -0.6899 -4.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4588 -4.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5184 -4.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3865 -3.1032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.6329 -3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8544 -1.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1489 -2.1908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.8500 -2.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.9750 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3833 -1.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.0564 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2766 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5482 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4331 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5574 -0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3347 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1191 -2.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8983 -3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9406 -2.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2707 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7890 -4.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1221 -4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1813 -5.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1862 -7.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1855 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7242 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2417 -7.4963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.4359 -8.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3168 -7.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2859 -7.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.8682 -6.5603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.8383 -3.5041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.8336 -6.5946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.2756 -5.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8460 -6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8215 -6.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8341 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4662 -7.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3088 -8.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0278 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2507 -1.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.4143 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7717 -0.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.1822 -1.6255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.6512 -0.7801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.6217 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8159 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6598 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5160 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9048 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8789 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6572 -3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3136 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0351 -2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9722 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2063 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6379 -4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2263 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2395 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7515 -0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7850 -0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3521 -1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8323 -8.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5708 -9.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0244 -8.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2859 -9.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2258 -9.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6368 -8.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5938 -8.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7399 -12.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5088 -13.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5684 -13.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4365 -11.3366 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5829 -11.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8044 -9.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0989 -10.4241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9000 -10.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0250 -10.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4333 -9.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.1064 -8.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3266 -8.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4982 -7.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3831 -8.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5074 -8.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2847 -9.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0691 -10.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8483 -11.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8906 -11.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2207 -12.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7390 -13.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0721 -12.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2313 -13.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 45 46 1 1 0 0 0 - 4 1 1 0 0 0 0 - 45 47 1 0 0 0 0 - 22 23 1 0 0 0 0 - 47 48 1 0 0 0 0 - 10 11 1 1 0 0 0 - 45 49 1 0 0 0 0 - 27 24 1 0 0 0 0 - 49 50 1 0 0 0 0 - 4 5 1 6 0 0 0 - 50 51 1 0 0 0 0 - 24 25 1 0 0 0 0 - 32 52 1 0 0 0 0 - 10 12 1 0 0 0 0 - 41 53 1 0 0 0 0 - 25 26 1 0 0 0 0 - 53 54 1 0 0 0 0 - 41 55 1 0 0 0 0 - 12 13 1 0 0 0 0 - 55 56 1 0 0 0 0 - 27 28 1 1 0 0 0 - 56 57 1 0 0 0 0 - 7 6 1 1 0 0 0 - 43 58 1 0 0 0 0 - 30 29 1 6 0 0 0 - 58 59 1 0 0 0 0 - 10 14 1 0 0 0 0 - 43 60 1 0 0 0 0 - 1 2 1 0 0 0 0 - 60 61 1 0 0 0 0 - 14 15 1 0 0 0 0 - 61 62 1 0 0 0 0 - 31 32 1 1 0 0 0 - 30 63 1 0 0 0 0 - 63 64 1 0 0 0 0 - 31 33 1 0 0 0 0 - 30 65 1 0 0 0 0 - 31 30 1 0 0 0 0 - 65 66 1 0 0 0 0 - 31 27 1 0 0 0 0 - 66 67 1 0 0 0 0 - 15 16 1 0 0 0 0 - 27 68 1 0 0 0 0 - 33 34 1 6 0 0 0 - 68 69 1 0 0 0 0 - 2 3 1 0 0 0 0 - 73 70 1 0 0 0 0 - 33 35 1 0 0 0 0 - 70 71 1 0 0 0 0 - 7 17 1 0 0 0 0 - 71 72 1 0 0 0 0 - 35 36 1 0 0 0 0 - 8 9 1 1 0 0 0 - 73 74 1 4 0 0 0 - 33 37 1 0 0 0 0 - 76 75 1 4 0 0 0 - 17 18 1 0 0 0 0 - 37 38 1 0 0 0 0 - 77 78 1 1 0 0 0 - 38 39 1 0 0 0 0 - 77 79 1 0 0 0 0 - 77 76 1 0 0 0 0 - 77 73 1 0 0 0 0 - 7 19 1 0 0 0 0 - 79 80 1 4 0 0 0 - 41 40 1 6 0 0 0 - 79 81 1 0 0 0 0 - 8 10 1 0 0 0 0 - 81 82 1 0 0 0 0 - 19 20 1 0 0 0 0 - 79 83 1 0 0 0 0 - 43 42 1 1 0 0 0 - 83 84 1 0 0 0 0 - 8 7 1 0 0 0 0 - 84 85 1 0 0 0 0 - 20 21 1 0 0 0 0 - 76 86 1 0 0 0 0 - 44 32 1 1 0 0 0 - 86 87 1 0 0 0 0 - 8 4 1 0 0 0 0 - 76 88 1 0 0 0 0 - 44 45 1 0 0 0 0 - 88 89 1 0 0 0 0 - 44 43 1 0 0 0 0 - 89 90 1 0 0 0 0 - 44 41 1 0 0 0 0 - 73 91 1 0 0 0 0 - 4 22 1 0 0 0 0 - 91 92 1 0 0 0 0 -M END -> -Stereo-test9 - -$$$$ - - -ISIS- 09110216082D - - 30 42 0 0 0 0 0 0 0 0999 V2000 - 5.3667 -3.9459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.5333 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2208 -4.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.5417 -4.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8042 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7500 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 -0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.4583 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3917 -1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.6792 -2.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.9000 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6958 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0542 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0750 -5.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4625 -5.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3792 -6.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.6542 -8.1917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.9000 -8.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6875 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0833 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2667 -4.2250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2458 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3750 -5.9459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7750 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7458 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1542 -3.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.8708 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4375 -4.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2375 -3.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 2 1 6 0 0 0 - 4 5 1 0 0 0 0 - 3 5 1 1 0 0 0 - 6 4 1 1 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 8 1 6 0 0 0 - 10 11 1 0 0 0 0 - 9 11 1 1 0 0 0 - 12 10 1 1 0 0 0 - 12 7 1 6 0 0 0 - 13 9 1 0 0 0 0 - 3 13 1 0 0 0 0 - 14 15 1 0 0 0 0 - 16 15 1 6 0 0 0 - 17 18 1 0 0 0 0 - 16 18 1 1 0 0 0 - 19 17 1 1 0 0 0 - 19 14 1 6 0 0 0 - 20 16 1 0 0 0 0 - 3 20 1 0 0 0 0 - 21 9 1 0 0 0 0 - 21 16 1 0 0 0 0 - 22 10 1 1 0 0 0 - 23 17 1 1 0 0 0 - 10 24 1 1 0 0 0 - 17 24 1 1 0 0 0 - 7 25 1 1 0 0 0 - 4 22 1 6 0 0 0 - 4 23 1 6 0 0 0 - 1 25 1 6 0 0 0 - 14 26 1 1 0 0 0 - 1 26 1 6 0 0 0 - 7 27 1 6 0 0 0 - 14 27 1 6 0 0 0 - 28 24 1 0 0 0 0 - 21 28 1 1 0 0 0 - 29 27 1 6 0 0 0 - 29 24 1 1 0 0 0 - 30 27 1 0 0 0 0 - 21 30 1 6 0 0 0 -M END -> -Stereo-thorus - -$$$$ - - -ISIS- 09090217282D - - 37 44 0 0 0 0 0 0 0 0999 V2000 - -4.3750 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3298 -1.5937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.3167 2.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2083 -3.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0958 0.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7542 -1.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7077 -2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7667 0.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.8250 0.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.8250 -1.8125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.4542 1.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.3250 1.9042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.3250 -0.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.4375 -0.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.7833 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3250 1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5500 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7958 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0750 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0750 -1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0792 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9833 -10.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -5.0298 -10.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9708 -7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9125 -7.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9125 -10.1750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.2833 -6.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.5875 -6.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5875 -9.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.3000 -8.9708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.9542 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4125 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1875 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9417 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3375 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3375 -9.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6583 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9 16 1 1 0 0 0 - 8 6 1 0 0 0 0 - 10 17 1 1 0 0 0 - 11 18 1 6 0 0 0 - 9 8 1 0 0 0 0 - 12 19 1 6 0 0 0 - 4 2 1 0 0 0 0 - 13 20 1 6 0 0 0 - 10 9 1 0 0 0 0 - 14 21 1 6 0 0 0 - 10 6 1 0 0 0 0 - 22 23 1 1 0 0 0 - 11 8 1 0 0 0 0 - 24 22 1 0 0 0 0 - 5 2 1 0 0 0 0 - 25 24 1 0 0 0 0 - 12 9 1 0 0 0 0 - 26 25 1 0 0 0 0 - 26 22 1 0 0 0 0 - 2 1 1 1 0 0 0 - 27 24 1 1 0 0 0 - 13 10 1 0 0 0 0 - 28 25 1 1 0 0 0 - 12 13 1 0 0 0 0 - 29 26 1 1 0 0 0 - 28 29 1 0 0 0 0 - 27 28 1 0 0 0 0 - 11 12 1 0 0 0 0 - 30 27 1 0 0 0 0 - 30 22 1 1 0 0 0 - 30 29 1 0 0 0 0 - 24 31 1 1 0 0 0 - 14 11 1 0 0 0 0 - 25 32 1 1 0 0 0 - 14 6 1 0 0 0 0 - 26 33 1 1 0 0 0 - 14 13 1 0 0 0 0 - 27 34 1 6 0 0 0 - 6 7 1 1 0 0 0 - 28 35 1 6 0 0 0 - 8 15 1 1 0 0 0 - 29 36 1 6 0 0 0 - 3 2 1 0 0 0 0 - 30 37 1 0 0 0 0 -M END -> -Stereo-undf - -$$$$ - - -ISIS- 08310113002D - - 32 32 0 0 0 0 0 0 0 0999 V2000 - 9.3338 3.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8515 -3.4350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.7755 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9895 -6.6397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.0245 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8725 -3.1944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.0655 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3589 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9895 -8.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8105 -2.2064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.3811 -3.5490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3698 -2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0131 -0.0150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7865 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6105 -0.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4725 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7011 -1.2564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.0818 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7911 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7011 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3225 -3.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5605 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8911 1.7963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.9298 3.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9558 1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4631 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1461 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4294 1.0593 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0 - 10.4208 -7.3208 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0 - 12.3228 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7049 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2348 -9.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 2 1 0 0 0 0 - 7 6 1 0 0 0 0 - 2 8 1 1 0 0 0 - 4 9 1 1 0 0 0 - 10 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 10 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 - 15 12 1 0 0 0 0 - 15 16 1 1 0 0 0 - 17 16 1 0 0 0 0 - 17 18 1 1 0 0 0 - 17 19 1 6 0 0 0 - 20 17 1 0 0 0 0 - 21 20 1 0 0 0 0 - 15 22 1 6 0 0 0 - 23 22 1 0 0 0 0 - 23 1 1 1 0 0 0 - 23 24 1 6 0 0 0 - 25 23 1 0 0 0 0 - 26 25 1 0 0 0 0 - 11 27 1 0 0 0 0 - 13 28 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 29 30 1 0 0 0 0 - 5 4 1 0 0 0 0 - 29 31 1 0 0 0 0 - 6 5 1 0 0 0 0 - 29 32 1 0 0 0 0 -M CHG 2 28 2 29 2 -M RAD 1 27 3 -M END -> -stereo.000 - -$$$$ - - -ISIS- 02260314282D - - 17 17 0 0 0 0 0 0 0 0999 V2000 - -0.3833 0.6250 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 - 0.5333 1.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.6417 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4792 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0625 2.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.5667 0.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8042 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5250 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5917 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5708 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1304 1.2200 0.0000 C 1 5 0 0 0 0 0 0 0 0 0 0 - -2.4875 -0.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8750 -2.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0833 -2.4458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -2.2714 -2.0230 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 0.5294 2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1250 2.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 6 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 2 5 1 0 0 0 0 - 9 11 1 0 0 0 0 - 1 3 1 1 0 0 0 - 6 12 1 0 0 0 0 - 4 6 1 1 0 0 0 - 8 13 2 0 0 0 0 - 2 3 1 0 0 0 0 - 8 14 1 0 0 0 0 - 4 7 2 0 0 0 0 - 13 15 1 0 0 0 0 - 1 2 1 0 0 0 0 - 5 16 1 0 0 0 0 - 7 8 1 0 0 0 0 - 5 17 1 0 0 0 0 -M CHG 2 11 -1 14 -1 -M ISO 2 11 13 15 2 -M END -> -Stereo.003 - -$$$$ - - ACD/Labs1216020910 - - 12 11 0 0 0 0 0 0 0 0 1 V2000 - 9.9367 -11.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9891 -11.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0153 -9.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9891 -7.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0676 -9.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9367 -9.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8844 -11.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9367 -13.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1593 -8.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1593 -6.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8582 -9.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0938 -11.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 5 1 0 0 0 0 -M END -> -Stereo - -$$$$ - - -ISIS- 10220317372D - - 52 52 0 0 0 0 0 0 0 0999 V2000 - 2.9179 0.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3319 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2891 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2359 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6278 0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5083 -0.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.8917 -0.7167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.5125 1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5125 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5762 0.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9902 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9475 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8942 -0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2862 0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1500 -0.7167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.5500 -0.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.1458 1.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4000 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1458 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5458 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5458 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5679 -5.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9819 -6.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9391 -7.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8859 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2778 -5.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1417 -6.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 14.5417 -6.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.1375 -4.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3917 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1375 -8.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5375 -4.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1042 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5375 -7.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8387 -5.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2527 -6.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2100 -7.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1567 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5487 -5.1686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5875 -6.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.8125 -6.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.5917 -4.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3375 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5917 -8.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8083 -4.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3750 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8083 -7.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 20 25 1 0 0 0 0 - 7 11 1 1 0 0 0 - 20 26 1 0 0 0 0 - 28 29 2 0 0 0 0 - 3 4 1 0 0 0 0 - 7 12 1 0 0 0 0 - 4 5 2 0 0 0 0 - 7 13 1 0 0 0 0 - 15 16 2 0 0 0 0 - 27 28 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 27 1 0 0 0 0 - 5 1 1 0 0 0 0 - 32 30 1 0 0 0 0 - 33 28 1 0 0 0 0 - 6 4 1 0 0 0 0 - 32 34 1 1 0 0 0 - 32 35 1 0 0 0 0 - 7 2 1 0 0 0 0 - 32 36 1 0 0 0 0 - 14 15 1 0 0 0 0 - 33 37 1 6 0 0 0 - 16 17 1 0 0 0 0 - 33 38 1 0 0 0 0 - 17 18 2 0 0 0 0 - 33 39 1 0 0 0 0 - 41 42 2 0 0 0 0 - 18 14 1 0 0 0 0 - 19 17 1 0 0 0 0 - 6 8 1 1 0 0 0 - 20 15 1 0 0 0 0 - 40 41 1 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 2 0 0 0 0 - 44 40 1 0 0 0 0 - 45 43 1 0 0 0 0 - 19 21 1 6 0 0 0 - 46 41 1 0 0 0 0 - 6 9 1 0 0 0 0 - 45 47 1 6 0 0 0 - 19 22 1 0 0 0 0 - 45 48 1 0 0 0 0 - 2 3 2 0 0 0 0 - 45 49 1 0 0 0 0 - 19 23 1 0 0 0 0 - 46 50 1 1 0 0 0 - 6 10 1 0 0 0 0 - 46 51 1 0 0 0 0 - 20 24 1 6 0 0 0 - 46 52 1 0 0 0 0 -M END -> -stereo_counterexample - -$$$$ - - -ISIS- 10220318082D - -136136 0 0 0 0 0 0 0 0999 V2000 - 0.8221 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2361 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1933 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8599 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4680 3.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6041 2.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.7959 2.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6083 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3541 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6083 0.2791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7917 3.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3584 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7917 0.4666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2015 -0.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.1959 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4876 -0.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0874 -0.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8558 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8640 -0.0202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.8584 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1501 -0.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5751 -0.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4845 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8985 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8025 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1945 3.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0583 2.0291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 15.4583 2.0291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.0541 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3083 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0541 0.2791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4541 3.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0208 2.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4541 0.4666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0517 -6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0599 -7.7077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.0543 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3460 -7.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2290 -7.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6804 -4.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0944 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0016 -5.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6096 -4.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7458 -5.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.6542 -5.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.7500 -3.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4958 -5.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7500 -7.4084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6500 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2167 -5.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6500 -7.2209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7849 -6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7931 -7.7077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.7875 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0792 -7.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5042 -7.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4137 -4.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8277 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7317 -5.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1236 -4.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9875 -5.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 15.3875 -5.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.9833 -3.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2375 -5.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9833 -7.4084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3833 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9500 -5.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3833 -7.2209 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5430 -10.5960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9570 -11.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0858 -12.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1390 -11.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7471 -10.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8832 -11.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.5168 -11.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.8874 -10.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6332 -11.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8874 -13.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5126 -10.2750 0.0000 H 0 0 0 0 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- 9.7750 -13.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1750 -10.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7417 -11.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1750 -13.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2274 -20.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2192 -21.5744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.2249 -22.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0668 -21.5708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5082 -21.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4013 -18.2835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8153 -19.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2807 -19.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8887 -18.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0249 -19.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.3751 -19.5250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.0291 -17.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7749 -19.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0291 -21.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3709 -17.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9376 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0 0 0 0 0 0 0 0 0 0 0 0 - 5.8151 -5.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6691 -5.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8861 -4.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7166 -5.0543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.6708 -5.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.7166 -4.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7624 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7166 -6.0084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6666 -4.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5249 -5.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6666 -5.9084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31 32 1 6 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 18 19 1 0 0 0 0 - 3 14 1 0 0 0 0 - 14 15 1 6 0 0 0 - 14 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 11 1 1 0 0 0 - 3 4 2 0 0 0 0 - 7 12 1 0 0 0 0 - 4 5 1 0 0 0 0 - 7 13 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 2 1 0 0 0 0 - 43 40 1 0 0 0 0 - 44 42 1 0 0 0 0 - 45 41 1 0 0 0 0 - 44 46 1 6 0 0 0 - 44 47 1 0 0 0 0 - 44 48 1 0 0 0 0 - 45 49 1 6 0 0 0 - 35 36 1 0 0 0 0 - 36 37 1 1 0 0 0 - 36 38 1 0 0 0 0 - 36 39 1 0 0 0 0 - 45 50 1 0 0 0 0 - 45 51 1 0 0 0 0 - 41 35 1 0 0 0 0 - 40 41 2 0 0 0 0 - 35 42 2 0 0 0 0 - 42 43 1 0 0 0 0 - 6 8 1 1 0 0 0 - 6 9 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 10 1 0 0 0 0 - 24 28 1 1 0 0 0 - 20 21 1 0 0 0 0 - 24 29 1 0 0 0 0 - 21 22 2 0 0 0 0 - 24 30 1 0 0 0 0 - 22 18 1 0 0 0 0 - 23 21 1 0 0 0 0 - 24 19 1 0 0 0 0 - 23 25 1 1 0 0 0 - 23 26 1 0 0 0 0 - 19 20 2 0 0 0 0 - 23 27 1 0 0 0 0 - 20 31 1 0 0 0 0 - 60 57 1 0 0 0 0 - 61 59 1 0 0 0 0 - 62 58 1 0 0 0 0 - 61 63 1 6 0 0 0 - 61 64 1 0 0 0 0 - 61 65 1 0 0 0 0 - 62 66 1 6 0 0 0 - 52 53 1 0 0 0 0 - 53 54 1 1 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 62 67 1 0 0 0 0 - 62 68 1 0 0 0 0 - 58 52 2 0 0 0 0 - 57 58 1 0 0 0 0 - 52 59 1 0 0 0 0 - 59 60 2 0 0 0 0 -M END -> -stereo_counterexample3t - -$$$$ - - -ISIS- 11110313272D - - 68 68 0 0 0 0 0 0 0 0999 V2000 - -1.8482 0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8442 -0.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.8499 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1415 -0.2416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 -0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5070 1.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2805 0.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4265 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2095 1.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3791 0.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4291 0.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.3833 1.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3374 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3833 -0.0791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4291 1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4251 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4291 0.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7726 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7766 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.7709 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4793 -0.1916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0710 -0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1138 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3403 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1943 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4113 1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2418 0.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.1918 0.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2376 1.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2834 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2376 -0.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1917 1.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0459 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1917 0.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7609 -4.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7569 -5.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.7583 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0541 -5.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4625 -5.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4155 -3.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1890 -4.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3350 -4.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1222 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- 3.9291 -3.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9750 -4.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9291 -5.2084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8833 -3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7375 -4.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8833 -5.1084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 28 32 1 1 0 0 0 - 28 33 1 0 0 0 0 - 28 34 1 0 0 0 0 - 18 19 1 0 0 0 0 - 11 15 1 1 0 0 0 - 11 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 7 1 1 0 0 0 0 - 6 7 2 0 0 0 0 - 1 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 8 1 0 0 0 0 - 45 41 1 0 0 0 0 - 44 46 1 1 0 0 0 - 44 47 1 0 0 0 0 - 44 48 1 0 0 0 0 - 45 49 1 6 0 0 0 - 45 50 1 0 0 0 0 - 45 51 1 0 0 0 0 - 35 36 1 0 0 0 0 - 36 37 1 1 0 0 0 - 36 38 1 0 0 0 0 - 36 39 1 0 0 0 0 - 41 35 1 0 0 0 0 - 40 41 2 0 0 0 0 - 35 42 2 0 0 0 0 - 42 43 1 0 0 0 0 - 43 40 1 0 0 0 0 - 44 42 1 0 0 0 0 - 11 7 1 0 0 0 0 - 10 12 1 6 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 19 20 1 6 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 24 18 2 0 0 0 0 - 23 24 1 0 0 0 0 - 18 25 1 0 0 0 0 - 25 26 2 0 0 0 0 - 26 23 1 0 0 0 0 - 27 25 1 0 0 0 0 - 28 24 1 0 0 0 0 - 27 29 1 6 0 0 0 - 27 30 1 0 0 0 0 - 27 31 1 0 0 0 0 - 61 63 1 1 0 0 0 - 61 64 1 0 0 0 0 - 61 65 1 0 0 0 0 - 62 66 1 6 0 0 0 - 62 67 1 0 0 0 0 - 62 68 1 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 1 1 0 0 0 - 53 55 1 0 0 0 0 - 53 56 1 0 0 0 0 - 58 52 2 0 0 0 0 - 57 58 1 0 0 0 0 - 52 59 1 0 0 0 0 - 59 60 2 0 0 0 0 - 60 57 1 0 0 0 0 - 61 59 1 0 0 0 0 - 62 58 1 0 0 0 0 -M END -> -stereo_counterexample4 - -$$$$ - - -ISIS- 11110313292D - - 34 34 0 0 0 0 0 0 0 0999 V2000 - -1.8482 0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8442 -0.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.8499 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1415 -0.2416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5499 -0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5070 1.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2805 0.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4265 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2095 1.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3791 0.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4291 0.8792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.3833 1.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3374 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3833 -0.0791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4291 1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4251 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4291 0.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7726 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7766 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.7709 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4793 -0.1916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0710 -0.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1138 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3403 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1943 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4113 1.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2418 0.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.1918 0.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2376 1.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2834 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2376 -0.0291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1917 1.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0459 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1917 0.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11 17 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 7 1 1 0 0 0 0 - 6 7 2 0 0 0 0 - 1 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 1 0 0 0 0 - 10 12 1 6 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 0 0 0 0 - 11 15 1 1 0 0 0 - 11 16 1 0 0 0 0 - 19 20 1 6 0 0 0 - 19 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 24 18 2 0 0 0 0 - 23 24 1 0 0 0 0 - 18 25 1 0 0 0 0 - 25 26 2 0 0 0 0 - 26 23 1 0 0 0 0 - 27 25 1 0 0 0 0 - 28 24 1 0 0 0 0 - 27 29 1 6 0 0 0 - 27 30 1 0 0 0 0 - 27 31 1 0 0 0 0 - 28 32 1 1 0 0 0 - 28 33 1 0 0 0 0 - 28 34 1 0 0 0 0 - 18 19 1 0 0 0 0 -M END -> -stereo_counterexample4a - -$$$$ - - -ISIS- 11100519212D - - 96112 0 0 0 0 0 0 0 0999 V2000 - -2.4247 -3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9499 -3.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9499 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3129 -3.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8025 -4.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4247 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8025 -2.1538 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - -2.4247 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6488 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6488 -3.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5246 -5.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2663 -5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5246 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2663 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5260 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5260 -3.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2206 -5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2206 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0051 -3.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -5.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2206 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2206 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1931 -4.0684 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.7156 -5.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5978 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -2.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7156 -0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5978 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3917 -3.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8009 -4.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5978 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3917 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8009 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5978 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9664 1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8009 -3.0344 0.0000 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 - 11.0629 -5.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3212 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0615 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0615 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5824 -3.2267 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 12.5539 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 -5.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 -6.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7806 -2.3316 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 13.3031 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9897 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 -4.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3031 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9897 -7.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 -7.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9792 -2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3884 -1.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9897 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9792 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3884 -4.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9897 -8.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5539 -8.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3884 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 1.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8081 -8.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2033 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6125 -2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6125 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4931 -2.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4931 -4.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9721 -3.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 46 48 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 16 19 1 0 0 0 0 - 32 33 2 0 0 0 0 - 35 41 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 40 2 0 0 0 0 - 39 42 2 0 0 0 0 - 47 48 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 4 10 1 0 0 0 0 - 5 11 1 0 0 0 0 - 6 12 2 0 0 0 0 - 7 13 1 0 0 0 0 - 8 14 2 0 0 0 0 - 9 15 1 0 0 0 0 - 10 16 2 0 0 0 0 - 11 17 2 0 0 0 0 - 13 18 2 0 0 0 0 - 15 19 2 0 0 0 0 - 17 20 1 0 0 0 0 - 17 21 1 0 0 0 0 - 18 22 1 0 0 0 0 - 18 23 1 0 0 0 0 - 20 24 1 0 0 0 0 - 20 25 2 0 0 0 0 - 21 26 2 0 0 0 0 - 21 27 1 0 0 0 0 - 22 28 2 0 0 0 0 - 22 29 1 0 0 0 0 - 23 30 1 0 0 0 0 - 23 31 2 0 0 0 0 - 24 32 1 0 0 0 0 - 25 33 1 0 0 0 0 - 26 34 1 0 0 0 0 - 27 35 2 0 0 0 0 - 28 36 1 0 0 0 0 - 29 37 2 0 0 0 0 - 30 38 2 0 0 0 0 - 31 39 1 0 0 0 0 - 32 40 1 0 0 0 0 - 34 41 2 0 0 0 0 - 38 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 43 44 2 0 0 0 0 - 43 45 1 0 0 0 0 - 44 46 1 0 0 0 0 - 45 47 2 0 0 0 0 - 49 50 1 0 0 0 0 - 49 51 1 0 0 0 0 - 49 52 2 0 0 0 0 - 50 53 2 0 0 0 0 - 50 54 1 0 0 0 0 - 51 55 2 0 0 0 0 - 51 56 1 0 0 0 0 - 52 57 1 0 0 0 0 - 52 58 1 0 0 0 0 - 53 59 1 0 0 0 0 - 54 60 2 0 0 0 0 - 55 61 1 0 0 0 0 - 56 62 2 0 0 0 0 - 57 63 2 0 0 0 0 - 58 64 2 0 0 0 0 - 59 65 2 0 0 0 0 - 61 66 2 0 0 0 0 - 63 67 1 0 0 0 0 - 65 68 1 0 0 0 0 - 65 69 1 0 0 0 0 - 66 70 1 0 0 0 0 - 66 71 1 0 0 0 0 - 68 72 1 0 0 0 0 - 68 73 2 0 0 0 0 - 69 74 2 0 0 0 0 - 69 75 1 0 0 0 0 - 70 76 2 0 0 0 0 - 70 77 1 0 0 0 0 - 71 78 1 0 0 0 0 - 71 79 2 0 0 0 0 - 72 80 1 0 0 0 0 - 73 81 1 0 0 0 0 - 74 82 1 0 0 0 0 - 75 83 2 0 0 0 0 - 76 84 1 0 0 0 0 - 77 85 2 0 0 0 0 - 78 86 2 0 0 0 0 - 79 87 1 0 0 0 0 - 80 88 1 0 0 0 0 - 82 89 2 0 0 0 0 - 86 90 1 0 0 0 0 - 88 91 1 0 0 0 0 - 91 92 2 0 0 0 0 - 91 93 1 0 0 0 0 - 92 94 1 0 0 0 0 - 93 95 2 0 0 0 0 - 94 96 2 0 0 0 0 - 59 60 1 0 0 0 0 - 61 62 1 0 0 0 0 - 64 67 1 0 0 0 0 - 80 81 2 0 0 0 0 - 83 89 1 0 0 0 0 - 84 85 1 0 0 0 0 - 84 88 2 0 0 0 0 - 87 90 2 0 0 0 0 - 95 96 1 0 0 0 0 -M CHG 4 7 -1 24 -1 67 -1 72 -1 -M END -> -Stereo_vs_Charge_02_Porphyrin - -$$$$ - - -ISIS- 06190211282D - - 48 48 0 0 0 0 0 0 0 0999 V2000 - -4.1250 0.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.1500 0.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.3167 1.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3167 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1500 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1250 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8667 0.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1417 0.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6750 1.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.6750 2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1417 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8667 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2500 -13.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0250 -13.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.4417 -12.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4417 -11.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0250 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2500 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2500 -6.8750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0250 -6.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.4417 -5.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4417 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0250 -8.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2500 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9875 -13.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.2625 -13.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7958 -12.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.7958 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2625 -15.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9875 -15.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0958 -6.8333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.3708 -6.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9042 -5.5833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.9042 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3708 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0958 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0000 -21.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.2750 -21.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.1917 -19.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1917 -18.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2708 -19.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0042 -19.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7083 -21.1125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.9833 -21.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5167 -19.8625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.5167 -18.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9792 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7042 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17 14 1 0 0 0 0 - 18 13 1 0 0 0 0 - 1 2 1 1 0 0 0 - 19 20 1 1 0 0 0 - 3 1 1 1 0 0 0 - 21 19 1 1 0 0 0 - 21 20 1 1 0 0 0 - 3 2 1 1 0 0 0 - 22 21 1 0 0 0 0 - 23 20 1 0 0 0 0 - 4 3 1 0 0 0 0 - 24 19 1 0 0 0 0 - 5 2 1 0 0 0 0 - 25 26 1 1 0 0 0 - 27 25 1 1 0 0 0 - 27 26 1 1 0 0 0 - 6 1 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 26 1 0 0 0 0 - 30 25 1 0 0 0 0 - 7 8 1 1 0 0 0 - 31 32 1 1 0 0 0 - 9 7 1 1 0 0 0 - 33 31 1 1 0 0 0 - 33 32 1 1 0 0 0 - 9 8 1 1 0 0 0 - 34 33 1 0 0 0 0 - 35 32 1 0 0 0 0 - 10 9 1 0 0 0 0 - 36 31 1 0 0 0 0 - 11 8 1 0 0 0 0 - 37 38 1 1 0 0 0 - 39 37 1 1 0 0 0 - 39 38 1 1 0 0 0 - 12 7 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 38 1 0 0 0 0 - 42 37 1 0 0 0 0 - 13 14 1 1 0 0 0 - 43 44 1 1 0 0 0 - 15 13 1 1 0 0 0 - 45 43 1 1 0 0 0 - 45 44 1 1 0 0 0 - 15 14 1 1 0 0 0 - 46 45 1 0 0 0 0 - 47 44 1 0 0 0 0 - 16 15 1 0 0 0 0 - 48 43 1 0 0 0 0 -M END -> -StereoProblem - -$$$$ - - -ISIS- 12270110152D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.8596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 -M END -> -stertaut - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -stertautiso-d.000 - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -stertautiso-d - -$$$$ - - -ISIS- 12270110582D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 -M ISO 1 6 13 -M END -> -stertautiso - -$$$$ - - -ISIS- 12270110582D - - 11 11 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 -M ISO 1 6 12 -M END -> -stertautiso12 - -$$$$ - - ARCHIVE - - 10 11 0 0 0 0 0 0 0 0 0 - 337.0000 -185.0000 0.0000 O 0 0 0 2 0 0 0 - 337.0000 -168.0000 0.0000 C 0 0 0 0 0 0 0 - 303.0000 -168.0000 0.0000 C 0 0 0 0 0 0 0 - 286.0000 -160.0000 0.0000 C 0 0 0 0 0 0 0 - 320.0000 -160.0000 0.0000 C 0 0 0 0 0 0 0 - 354.0000 -160.0000 0.0000 O 0 0 0 2 0 0 0 - 286.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 320.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 354.0000 -143.0000 0.0000 C 0 0 0 0 0 0 0 - 303.0000 -135.0000 0.0000 C 0 0 0 0 0 0 0 - 1 2 2 0 0 0 - 2 5 1 0 0 0 - 2 6 1 0 0 0 - 3 4 1 0 0 0 - 3 5 1 0 0 0 - 4 7 1 0 0 0 - 5 8 1 0 0 0 - 6 9 1 0 0 0 - 7 10 1 0 0 0 - 8 10 1 0 0 0 - 8 9 1 0 0 0 -> -str-One - -$$$$ - - ACD/Labs0216060917 - - 36 36 0 0 0 0 0 0 0 0 1 V2000 - 7.3182 -5.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3182 -6.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3421 -7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3421 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3182 -9.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2944 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2944 -7.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2705 -6.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2705 -9.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3182 -10.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8818 -11.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3182 -12.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0089 -11.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3660 -9.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3660 -6.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2389 -6.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6753 -5.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6753 -7.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0352 -5.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0352 -6.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0591 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0591 -8.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0352 -8.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0114 -8.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0114 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9875 -6.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9875 -8.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0352 -9.9311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5988 -10.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0352 -11.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7259 -10.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0831 -8.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0831 -6.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9559 -6.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3924 -5.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3924 -7.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 14 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 10 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 25 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 33 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 32 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 28 1 0 0 0 0 - 24 25 1 0 0 0 0 - 24 27 1 0 0 0 0 - 25 26 1 0 0 0 0 - 28 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 31 2 0 0 0 0 - 33 34 1 0 0 0 0 - 34 35 1 0 0 0 0 - 34 36 2 0 0 0 0 -M END -> -streptomycim_taut - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -substCycloprop.000 - -$$$$ - - -ISIS- 01090216092D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -3.9145 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 -8.7833 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 11 12 1 0 0 0 0 -M ISO 1 3 13 -M END -> -substCycloprop.001 - -$$$$ - - -ISIS- 01090216142D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 - 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1078 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9542 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 3 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 11 12 1 0 0 0 0 -M ISO 1 3 13 -M END -> -substCycloprop.002 - -$$$$ - - -ISIS- 01090218132D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.1142 -1.1013 0.0000 C -1 0 3 0 0 0 0 0 0 0 0 0 - 5.5505 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 - 8.3637 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9953 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7076 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1055 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1142 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8417 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 3 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 11 12 1 0 0 0 0 -M ISO 2 1 11 3 13 -M END -> -substCycloprop.003 - -$$$$ - - -ISIS- 12270112032D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 1 6 1 1 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 3 9 1 1 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 7 12 1 0 0 0 0 -M ISO 1 6 13 -M END -> -substCycloprop - -$$$$ - - -ISIS- 05290209192D - - 14 22 0 0 0 0 0 0 0 0999 V2000 - 3.7708 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7667 -1.0958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.7750 -3.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.9208 -5.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.8583 -1.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -1.0042 -5.4667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.9292 -6.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3000 -4.5917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2667 -8.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.1375 -7.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.1375 -9.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.6083 -3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.2917 -2.7167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.0125 -4.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2 4 1 1 0 0 0 - 8 3 1 0 0 0 0 - 6 7 1 1 0 0 0 - 8 7 1 1 0 0 0 - 6 8 1 0 0 0 0 - 9 4 1 0 0 0 0 - 5 2 1 0 0 0 0 - 10 4 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 11 1 1 0 0 0 - 9 11 1 1 0 0 0 - 10 11 1 1 0 0 0 - 9 10 1 0 0 0 0 - 6 3 1 0 0 0 0 - 12 5 1 0 0 0 0 - 1 2 1 0 0 0 0 - 13 5 1 0 0 0 0 - 3 7 1 1 0 0 0 - 5 14 1 1 0 0 0 - 12 14 1 1 0 0 0 - 13 14 1 1 0 0 0 - 12 13 1 0 0 0 0 -M END -> -sym-tst - -$$$$ - - -ISIS- 04010209372D - - 68 84 0 0 0 0 0 0 0 0999 V2000 - -4.2042 -1.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5542 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.2750 -3.0333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8708 -0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0125 -3.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.4292 0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.2917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4792 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5000 -2.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.4083 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4542 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2583 0.3792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.2458 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3875 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1542 -2.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.4833 -0.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.1083 -3.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.9750 -2.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.8333 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9750 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9083 -9.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9625 -10.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.8583 -11.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6292 -10.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.7458 -11.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3000 -10.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.8167 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3458 -13.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0333 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1250 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3208 -11.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.8833 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5167 -8.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8917 -9.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6083 -12.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5167 -14.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5375 -13.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4417 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1625 -13.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2625 -11.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0292 -10.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4583 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4333 -14.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3292 -11.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4542 -9.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4000 -10.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.5042 -11.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7333 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.6167 -11.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.0625 -10.7708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.5458 -8.4958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.0167 -12.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.3958 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4875 -10.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6833 -10.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.2458 -7.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8792 -8.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2542 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9708 -12.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8792 -14.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9000 -13.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.9208 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2000 -13.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6250 -11.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.3917 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8208 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7958 -14.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6917 -10.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26 30 1 6 0 0 0 - 9 13 1 0 0 0 0 - 31 30 1 6 0 0 0 - 31 29 1 1 0 0 0 - 27 34 1 1 0 0 0 - 4 6 1 0 0 0 0 - 27 32 1 6 0 0 0 - 9 14 1 0 0 0 0 - 33 32 1 6 0 0 0 - 33 34 1 1 0 0 0 - 13 15 1 0 0 0 0 - 28 35 1 6 0 0 0 - 15 14 1 0 0 0 0 - 28 36 1 1 0 0 0 - 7 4 1 0 0 0 0 - 37 35 1 6 0 0 0 - 37 36 1 1 0 0 0 - 7 16 1 0 0 0 0 - 27 38 1 0 0 0 0 - 12 16 1 1 0 0 0 - 28 39 1 0 0 0 0 - 2 3 1 0 0 0 0 - 40 33 1 0 0 0 0 - 40 37 1 0 0 0 0 - 40 31 1 1 0 0 0 - 8 17 1 0 0 0 0 - 41 31 1 0 0 0 0 - 15 17 1 6 0 0 0 - 42 33 1 0 0 0 0 - 8 5 1 0 0 0 0 - 43 37 1 0 0 0 0 - 18 16 1 6 0 0 0 - 44 40 1 0 0 0 0 - 18 17 1 1 0 0 0 - 46 45 1 6 0 0 0 - 18 19 1 0 0 0 0 - 46 47 1 1 0 0 0 - 4 9 1 1 0 0 0 - 48 46 1 0 0 0 0 - 18 20 1 0 0 0 0 - 49 46 1 0 0 0 0 - 9 5 1 0 0 0 0 - 48 50 1 0 0 0 0 - 49 50 1 0 0 0 0 - 5 6 1 6 0 0 0 - 48 51 1 6 0 0 0 - 22 21 1 6 0 0 0 - 49 52 1 1 0 0 0 - 2 4 1 6 0 0 0 - 50 53 1 1 0 0 0 - 22 23 1 1 0 0 0 - 50 54 1 6 0 0 0 - 6 10 1 0 0 0 0 - 55 54 1 6 0 0 0 - 55 53 1 1 0 0 0 - 51 58 1 1 0 0 0 - 24 22 1 0 0 0 0 - 51 56 1 6 0 0 0 - 57 56 1 6 0 0 0 - 25 22 1 0 0 0 0 - 57 58 1 1 0 0 0 - 6 11 1 0 0 0 0 - 52 59 1 6 0 0 0 - 24 26 1 1 0 0 0 - 52 60 1 1 0 0 0 - 25 26 1 1 0 0 0 - 61 59 1 6 0 0 0 - 61 60 1 1 0 0 0 - 2 5 1 1 0 0 0 - 51 62 1 0 0 0 0 - 24 27 1 6 0 0 0 - 52 63 1 0 0 0 0 - 10 12 1 0 0 0 0 - 64 57 1 6 0 0 0 - 64 61 1 1 0 0 0 - 64 55 1 0 0 0 0 - 25 28 1 6 0 0 0 - 65 55 1 0 0 0 0 - 11 12 1 0 0 0 0 - 66 57 1 0 0 0 0 - 26 29 1 1 0 0 0 - 67 61 1 0 0 0 0 - 2 1 1 0 0 0 0 - 64 68 1 1 0 0 0 -M END -> -symm-spiro - -$$$$ - - -ISIS- 04010209502D - - 96116 0 0 0 0 0 0 0 0999 V2000 - -4.9083 -9.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9625 -10.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.8583 -11.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6292 -10.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.7458 -11.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3000 -10.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.8167 -8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.3458 -13.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.0333 -11.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1250 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3208 -11.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.8833 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5167 -8.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8917 -9.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6083 -12.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5167 -14.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5375 -13.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4417 -7.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1625 -13.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2625 -11.1708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0292 -10.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4583 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4333 -14.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3292 -11.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4542 -9.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4000 -10.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.5042 -11.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7333 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.6167 -11.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.0625 -10.7708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.5458 -8.4958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.0167 -12.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.3958 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4875 -10.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6833 -10.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.2458 -7.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8792 -8.6833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.2542 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9708 -12.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8792 -14.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9000 -13.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.9208 -7.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2000 -13.7333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6250 -11.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.3917 -9.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8208 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7958 -14.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6917 -10.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3458 -20.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4000 -20.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -4.2958 -21.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0667 -20.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1833 -22.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7375 -21.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.2542 -18.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7833 -23.1667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.5958 -21.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6875 -20.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8833 -21.1208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.4458 -17.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0792 -18.9167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.4542 -19.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1708 -22.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0792 -24.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1000 -23.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9750 -17.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 -23.9667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8250 -21.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.5917 -20.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0208 -17.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9958 -24.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8917 -21.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0167 -19.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9625 -20.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.0667 -21.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2958 -19.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.1792 -21.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.6250 -20.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.1083 -18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.5792 -23.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.9583 -21.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0500 -20.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2458 -20.9542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.8083 -17.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4417 -18.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.8167 -19.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5333 -22.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4417 -24.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4625 -23.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.4833 -17.2417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7625 -23.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1875 -21.0708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.9542 -20.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3833 -17.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3583 -24.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2542 -21.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 18 1 0 0 0 0 - 32 43 1 0 0 0 0 - 44 37 1 6 0 0 0 - 44 41 1 1 0 0 0 - 44 35 1 0 0 0 0 - 8 19 1 0 0 0 0 - 45 35 1 0 0 0 0 - 5 8 1 6 0 0 0 - 46 37 1 0 0 0 0 - 20 13 1 0 0 0 0 - 47 41 1 0 0 0 0 - 20 17 1 0 0 0 0 - 44 48 1 1 0 0 0 - 20 11 1 1 0 0 0 - 2 3 1 1 0 0 0 - 50 49 1 6 0 0 0 - 21 11 1 0 0 0 0 - 50 51 1 1 0 0 0 - 6 9 1 1 0 0 0 - 52 50 1 0 0 0 0 - 22 13 1 0 0 0 0 - 53 50 1 0 0 0 0 - 52 54 1 1 0 0 0 - 53 54 1 1 0 0 0 - 23 17 1 0 0 0 0 - 52 55 1 6 0 0 0 - 6 10 1 6 0 0 0 - 53 56 1 6 0 0 0 - 24 20 1 0 0 0 0 - 54 57 1 1 0 0 0 - 4 2 1 0 0 0 0 - 54 58 1 6 0 0 0 - 11 10 1 6 0 0 0 - 59 58 1 6 0 0 0 - 59 57 1 1 0 0 0 - 55 62 1 1 0 0 0 - 26 25 1 6 0 0 0 - 55 60 1 6 0 0 0 - 11 9 1 1 0 0 0 - 61 60 1 6 0 0 0 - 26 27 1 1 0 0 0 - 61 62 1 1 0 0 0 - 7 14 1 1 0 0 0 - 56 63 1 6 0 0 0 - 28 26 1 0 0 0 0 - 56 64 1 1 0 0 0 - 65 63 1 6 0 0 0 - 65 64 1 1 0 0 0 - 29 26 1 0 0 0 0 - 55 66 1 0 0 0 0 - 7 12 1 6 0 0 0 - 56 67 1 0 0 0 0 - 28 30 1 0 0 0 0 - 68 61 1 0 0 0 0 - 68 65 1 0 0 0 0 - 68 59 1 1 0 0 0 - 29 30 1 0 0 0 0 - 69 59 1 0 0 0 0 - 5 2 1 0 0 0 0 - 70 61 1 0 0 0 0 - 28 31 1 6 0 0 0 - 71 65 1 0 0 0 0 - 13 12 1 6 0 0 0 - 72 68 1 0 0 0 0 - 29 32 1 1 0 0 0 - 74 73 1 6 0 0 0 - 30 33 1 1 0 0 0 - 74 75 1 1 0 0 0 - 13 14 1 1 0 0 0 - 76 74 1 0 0 0 0 - 30 34 1 6 0 0 0 - 77 74 1 0 0 0 0 - 4 6 1 1 0 0 0 - 76 78 1 0 0 0 0 - 77 78 1 0 0 0 0 - 35 34 1 6 0 0 0 - 76 79 1 6 0 0 0 - 35 33 1 1 0 0 0 - 77 80 1 1 0 0 0 - 31 38 1 1 0 0 0 - 78 81 1 1 0 0 0 - 8 15 1 6 0 0 0 - 78 82 1 6 0 0 0 - 31 36 1 6 0 0 0 - 83 82 1 6 0 0 0 - 83 81 1 1 0 0 0 - 79 86 1 1 0 0 0 - 5 6 1 1 0 0 0 - 79 84 1 6 0 0 0 - 37 36 1 6 0 0 0 - 85 84 1 6 0 0 0 - 8 16 1 1 0 0 0 - 85 86 1 1 0 0 0 - 37 38 1 1 0 0 0 - 80 87 1 6 0 0 0 - 2 1 1 6 0 0 0 - 80 88 1 1 0 0 0 - 32 39 1 6 0 0 0 - 89 87 1 6 0 0 0 - 89 88 1 1 0 0 0 - 17 15 1 6 0 0 0 - 79 90 1 0 0 0 0 - 32 40 1 1 0 0 0 - 80 91 1 0 0 0 0 - 17 16 1 1 0 0 0 - 92 85 1 6 0 0 0 - 92 89 1 1 0 0 0 - 92 83 1 0 0 0 0 - 41 39 1 6 0 0 0 - 93 83 1 0 0 0 0 - 41 40 1 1 0 0 0 - 94 85 1 0 0 0 0 - 4 7 1 6 0 0 0 - 95 89 1 0 0 0 0 - 31 42 1 0 0 0 0 - 92 96 1 1 0 0 0 -M END -> -symm-spiroH - -$$$$ - - -ISIS- 06060208322D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - -0.8292 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8702 -1.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5208 -0.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.5500 -3.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5333 -0.3417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.5333 -3.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.5500 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5792 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1875 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8458 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6000 -9.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0993 -9.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7500 -8.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7792 -10.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3042 -8.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3042 -11.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7792 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8083 -12.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9583 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6167 -12.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 9 1 1 0 0 0 - 1 2 2 0 0 0 0 - 10 6 1 1 0 0 0 - 5 1 1 0 0 0 0 - 11 12 2 0 0 0 0 - 6 1 1 0 0 0 0 - 13 12 1 0 0 0 0 - 3 4 1 0 0 0 0 - 14 12 1 0 0 0 0 - 5 6 1 0 0 0 0 - 15 11 1 0 0 0 0 - 3 2 1 0 0 0 0 - 16 11 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 3 7 1 1 0 0 0 - 17 13 1 1 0 0 0 - 14 18 1 1 0 0 0 - 8 4 1 1 0 0 0 - 15 19 1 1 0 0 0 - 4 2 1 0 0 0 0 - 20 16 1 1 0 0 0 -M END -> -SymmDbond - -$$$$ - - -ISIS- 06070210122D - - 60 66 0 0 0 0 0 0 0 0999 V2000 - -1.6417 1.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0049 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9916 2.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.0083 0.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6750 2.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6750 0.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.6166 3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6333 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6792 3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4709 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5042 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1326 -2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1291 -2.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1500 -3.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5375 -2.0583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.5375 -3.8208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7541 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7708 -4.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5375 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3334 -4.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3917 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2451 -8.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2458 -7.2916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2625 -8.9416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.4250 -7.2541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.4250 -9.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.8666 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8875 -9.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4250 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2167 -10.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1500 -13.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4868 -13.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4875 -12.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.5041 -14.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.1834 -12.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1834 -14.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.1083 -11.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1291 -15.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1834 -11.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9750 -15.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6162 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6162 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5282 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4527 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4527 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5282 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7042 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5407 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6162 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2412 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2412 -13.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4574 -14.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7027 -13.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6986 -6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4574 -9.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0333 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0333 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7282 -9.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7037 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24 22 1 0 0 0 0 - 25 21 1 0 0 0 0 - 26 21 1 0 0 0 0 - 23 24 1 0 0 0 0 - 25 26 1 0 0 0 0 - 27 23 1 1 0 0 0 - 24 28 1 1 0 0 0 - 25 29 1 1 0 0 0 - 26 30 1 1 0 0 0 - 1 2 2 0 0 0 0 - 3 7 1 1 0 0 0 - 4 8 1 1 0 0 0 - 3 2 1 0 0 0 0 - 18 14 1 1 0 0 0 - 15 19 1 1 0 0 0 - 16 20 1 1 0 0 0 - 31 32 2 0 0 0 0 - 33 32 1 0 0 0 0 - 34 32 1 0 0 0 0 - 35 31 1 0 0 0 0 - 36 31 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 36 1 0 0 0 0 - 33 37 1 1 0 0 0 - 38 34 1 1 0 0 0 - 35 39 1 1 0 0 0 - 36 40 1 1 0 0 0 - 41 42 1 0 0 0 0 - 11 12 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 11 1 0 0 0 0 - 16 11 1 0 0 0 0 - 13 14 1 0 0 0 0 - 41 46 2 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 44 45 1 0 0 0 0 - 45 46 1 0 0 0 0 - 47 48 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 13 1 1 0 0 0 - 5 9 1 1 0 0 0 - 6 10 1 1 0 0 0 - 47 50 1 0 0 0 0 - 48 41 1 0 0 0 0 - 46 49 1 0 0 0 0 - 49 50 1 0 0 0 0 - 51 52 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 51 56 2 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 1 0 0 0 0 - 54 55 1 0 0 0 0 - 55 56 1 0 0 0 0 - 57 58 1 0 0 0 0 - 21 22 2 0 0 0 0 - 23 22 1 0 0 0 0 - 57 60 1 0 0 0 0 - 58 51 1 0 0 0 0 - 56 59 1 0 0 0 0 - 59 60 1 0 0 0 0 -M END -> -SymmDbond2 - -$$$$ - - -ISIS- 06110215272D - - 60 66 0 0 0 0 0 0 0 0999 V2000 - -1.6125 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0243 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0208 2.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.0375 1.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6458 2.8125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6458 1.0500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.6458 3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6625 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6500 3.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4417 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4750 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1618 -2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1583 -1.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.1792 -3.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5083 -1.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.5083 -3.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7833 -1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8000 -4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5083 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3042 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3625 -7.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2743 -7.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2750 -7.1541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.2917 -8.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3958 -7.1166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.3958 -8.8791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.8958 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9167 -9.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3958 -6.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1875 -9.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1208 -13.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5160 -13.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5167 -12.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.5333 -14.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.1542 -12.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.1542 -14.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.1375 -11.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1583 -14.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1542 -11.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9458 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2125 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8493 -7.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8500 -7.1666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.8667 -8.8166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1792 -7.1291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1792 -8.8916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.4708 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4917 -9.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1792 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3875 -9.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4542 -13.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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11 1 0 0 0 0 - 16 11 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 16 1 0 0 0 0 - 17 13 1 1 0 0 0 - 5 9 1 1 0 0 0 - 6 10 1 1 0 0 0 - 44 42 1 0 0 0 0 - 45 41 1 0 0 0 0 - 46 41 1 0 0 0 0 - 43 44 1 0 0 0 0 - 45 46 1 0 0 0 0 - 47 43 1 1 0 0 0 - 44 48 1 1 0 0 0 - 45 49 1 1 0 0 0 - 50 46 1 1 0 0 0 - 41 42 2 0 0 0 0 - 43 42 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 6 1 0 0 0 0 - 24 22 1 0 0 0 0 - 25 21 1 0 0 0 0 - 51 52 2 0 0 0 0 - 53 52 1 0 0 0 0 - 54 52 1 0 0 0 0 - 55 51 1 0 0 0 0 - 56 51 1 0 0 0 0 - 53 54 1 0 0 0 0 - 55 56 1 0 0 0 0 - 53 57 1 1 0 0 0 - 58 54 1 1 0 0 0 - 55 59 1 1 0 0 0 - 60 56 1 1 0 0 0 -M END -> -SymmDbond3 - -$$$$ - - ACD/Labs1216031839 - - 21 24 0 0 0 0 0 0 0 0 1 V2000 - 11.6056 -7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -10.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -15.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9245 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6490 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2088 -11.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2088 -14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9678 -7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3646 -14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3646 -11.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6056 -17.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9678 -17.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8900 -6.5603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6835 -6.5603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8900 -19.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6835 -19.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5277 -9.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5277 -16.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0457 -16.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0457 -9.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 1 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 3 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 2 1 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 4 1 0 0 0 0 - 13 4 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 14 1 6 0 0 0 - 9 15 1 6 0 0 0 - 12 16 1 1 0 0 0 - 13 17 1 1 0 0 0 - 7 18 1 6 0 0 0 - 8 19 1 6 0 0 0 - 10 20 1 1 0 0 0 - 11 21 1 1 0 0 0 -M END -> -t-C1 - -$$$$ - - ACD/Labs1216031838 - - 42 48 0 0 0 0 0 0 0 0 1 V2000 - 11.6056 -7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -10.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2867 -15.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9245 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6490 -12.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2088 -11.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2088 -14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9678 -7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3646 -14.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3646 -11.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6056 -17.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9678 -17.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8900 -6.5603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6835 -6.5603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8900 -19.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6835 -19.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5277 -9.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5277 -16.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0457 -16.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0457 -9.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8191 -7.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5402 -10.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5402 -12.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5402 -15.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0980 -12.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9823 -12.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3132 -11.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3132 -13.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2612 -7.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7671 -13.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7671 -11.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.8191 -17.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2612 -17.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0343 -6.6245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0460 -6.6245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0343 -18.7286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0460 -18.7286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5922 -9.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5922 -16.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4881 -16.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4881 -9.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 1 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 3 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 2 1 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 4 1 0 0 0 0 - 13 4 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 14 1 6 0 0 0 - 9 15 1 6 0 0 0 - 12 16 1 1 0 0 0 - 13 17 1 1 0 0 0 - 7 18 1 6 0 0 0 - 8 19 1 6 0 0 0 - 10 20 1 1 0 0 0 - 11 21 1 1 0 0 0 - 24 23 1 6 0 0 0 - 24 25 1 6 0 0 0 - 24 26 1 1 0 0 0 - 24 27 1 1 0 0 0 - 28 26 1 0 0 0 0 - 29 26 1 0 0 0 0 - 28 29 1 0 0 0 0 - 22 23 1 0 0 0 0 - 30 23 1 0 0 0 0 - 22 30 1 0 0 0 0 - 31 27 1 0 0 0 0 - 32 31 1 0 0 0 0 - 32 27 1 0 0 0 0 - 33 25 1 0 0 0 0 - 34 25 1 0 0 0 0 - 33 34 1 0 0 0 0 - 22 35 1 1 0 0 0 - 30 36 1 1 0 0 0 - 33 37 1 6 0 0 0 - 34 38 1 6 0 0 0 - 28 39 1 1 0 0 0 - 29 40 1 1 0 0 0 - 31 41 1 6 0 0 0 - 32 42 1 6 0 0 0 -M END -> -t-C2 - -$$$$ - - ACD/Labs1216031834 - - 42 48 0 0 0 0 0 0 0 0 1 V2000 - 10.9683 -6.2028 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6494 -8.4871 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6494 -11.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6494 -13.7626 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2872 -11.1249 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0117 -11.1249 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5715 -9.8060 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5715 -12.4438 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3306 -6.2028 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7273 -12.4438 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7273 -9.8060 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9683 -16.0470 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3306 -16.0470 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2527 -4.8839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0462 -4.8839 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2527 -17.3659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0462 -17.3659 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8904 -7.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8904 -14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4084 -14.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4084 -7.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1818 -6.2271 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9029 -8.4423 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9029 -11.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9029 -13.5581 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4608 -11.0002 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3450 -11.0002 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6759 -9.7213 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6759 -12.2791 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6239 -6.2271 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1298 -12.2792 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1298 -9.7213 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1818 -15.7733 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6239 -15.7733 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3970 -4.9482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4087 -4.9482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3970 -17.0522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4087 -17.0522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9549 -7.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9549 -14.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8508 -14.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8508 -7.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 1 0 0 0 - 3 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 3 6 1 6 0 0 0 - 7 5 1 0 0 0 0 - 8 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 2 1 0 0 0 0 - 1 9 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 4 1 0 0 0 0 - 13 4 1 0 0 0 0 - 12 13 1 0 0 0 0 - 1 14 1 6 0 0 0 - 9 15 1 6 0 0 0 - 12 16 1 1 0 0 0 - 13 17 1 1 0 0 0 - 7 18 1 6 0 0 0 - 8 19 1 6 0 0 0 - 10 20 1 1 0 0 0 - 11 21 1 1 0 0 0 - 24 23 1 6 0 0 0 - 24 25 1 6 0 0 0 - 24 26 1 1 0 0 0 - 24 27 1 1 0 0 0 - 28 26 1 0 0 0 0 - 29 26 1 0 0 0 0 - 28 29 1 0 0 0 0 - 22 23 1 0 0 0 0 - 30 23 1 0 0 0 0 - 22 30 1 0 0 0 0 - 31 27 1 0 0 0 0 - 32 31 1 0 0 0 0 - 32 27 1 0 0 0 0 - 33 25 1 0 0 0 0 - 34 25 1 0 0 0 0 - 33 34 1 0 0 0 0 - 22 35 1 1 0 0 0 - 30 36 1 1 0 0 0 - 33 37 1 6 0 0 0 - 34 38 1 6 0 0 0 - 28 39 1 1 0 0 0 - 29 40 1 1 0 0 0 - 31 41 1 6 0 0 0 - 32 42 1 6 0 0 0 -M END -> -t-Si2 - -$$$$ - - -ISIS- 01160213122D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 2.7100 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1463 -2.5079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7100 -3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9595 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3034 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3034 -6.3507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.1084 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7375 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1417 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7708 -2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9666 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0291 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1083 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7333 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1333 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 5 8 1 0 0 0 0 - 3 2 1 0 0 0 0 - 5 9 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 10 1 0 0 0 0 - 4 2 1 0 0 0 0 - 4 11 1 0 0 0 0 - 5 1 1 0 0 0 0 - 4 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 3 1 0 0 0 0 - 6 14 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 15 1 0 0 0 0 -M END -> -t-stereo - -$$$$ - - -ISIS- 12310215532D - - 10 8 0 0 0 0 0 0 0 0999 V2000 - -2.2208 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1958 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2792 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7458 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2000 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2042 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9542 0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8708 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6208 0.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5375 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 3 4 1 0 0 0 0 - 8 9 2 0 0 0 0 - 1 2 1 0 0 0 0 - 9 10 1 0 0 0 0 -M END -> -t0.000 - -$$$$ - - -ISIS- 12100311222D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 6.7696 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1398 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1403 -6.1910 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 -M ISO 1 3 15 -M END -> -t0 - -$$$$ - - -ISIS- 12100311232D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 6.7696 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1403 -6.1910 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M ISO 1 2 15 -M END -> -t00 - -$$$$ - - ACD/Labs0402041732 - - 63 53 0 0 0 0 0 0 0 0 4 V2000 - 5.0608 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -5.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -7.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6888 -13.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8191 -12.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4196 -14.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -13.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -15.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -17.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -18.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -18.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5768 -6.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2368 -6.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5668 -4.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2368 -3.0432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1673 -4.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5668 -7.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9675 -7.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5073 -8.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0552 -12.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2499 -13.8410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.9099 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -12.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -10.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8404 -11.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -15.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1804 -16.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -17.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8072 -20.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2725 -20.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6619 -22.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9919 -20.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6619 -19.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5925 -20.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9919 -23.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3927 -23.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9325 -24.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9938 -26.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -23.4328 0.0000 N 0 3 0 0 0 2 0 0 0 0 0 0 - 8.2505 -24.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -25.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -25.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -28.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -28.2231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -30.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -30.3533 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.1403 -28.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6056 -28.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9951 -30.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3251 -28.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9951 -27.0058 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 22.9256 -28.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3251 -31.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7258 -31.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2656 -32.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3270 -33.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7747 -31.3564 0.0000 N 0 3 0 0 0 2 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 8 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 11 1 0 0 0 0 - 16 15 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 19 2 0 0 0 0 - 22 18 1 0 0 0 0 - 23 22 2 0 0 0 0 - 24 22 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 2 0 0 0 0 - 31 27 1 0 0 0 0 - 32 31 2 0 0 0 0 - 33 31 1 0 0 0 0 - 34 33 1 0 0 0 0 - 25 26 1 0 0 0 0 - 37 36 1 0 0 0 0 - 38 37 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 38 2 0 0 0 0 - 41 37 1 0 0 0 0 - 42 41 2 0 0 0 0 - 43 41 1 0 0 0 0 - 44 43 1 0 0 0 0 - 35 36 1 0 0 0 0 - 45 37 1 0 0 0 0 - 48 47 1 0 0 0 0 - 46 48 1 0 0 0 0 - 50 49 1 0 0 0 0 - 52 51 3 0 0 0 0 - 55 54 1 0 0 0 0 - 56 55 1 0 0 0 0 - 57 56 1 0 0 0 0 - 58 56 2 0 0 0 0 - 59 55 1 0 0 0 0 - 60 59 2 0 0 0 0 - 61 59 1 0 0 0 0 - 62 61 1 0 0 0 0 - 53 54 1 0 0 0 0 - 63 55 1 0 0 0 0 -M ISO 8 5 2 16 2 24 15 25 3 34 2 35 3 44 2 46 1 -M CHG 6 26 1 45 1 50 1 52 1 57 1 63 1 -M ISO 2 53 3 62 2 -M END -> -t01-06 - -$$$$ - - ACD/Labs0324041403 - - 52 43 0 0 0 0 0 0 0 0 4 V2000 - 5.5679 -4.2267 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3582 -4.2267 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3582 -2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7577 -4.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9475 -4.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3582 -5.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9262 -4.4070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 20.8517 -4.4070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 19.2512 -4.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2330 -10.8542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.3632 -9.7947 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.4935 -10.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0081 -11.2916 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.5630 -7.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2937 -8.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9030 -8.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3619 -11.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0332 -12.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4560 -10.2117 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.1260 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3257 -10.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1855 -12.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5862 -10.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9472 -12.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5862 -9.1522 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.7165 -9.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2311 -10.6491 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.7860 -7.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5167 -8.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6018 -17.6845 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 3.4715 -18.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -18.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7320 -16.6250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.8623 -16.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3769 -18.1219 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9318 -14.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6625 -15.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -17.5042 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.1115 -18.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -18.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3720 -16.4447 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.5023 -16.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0169 -17.9416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.5718 -14.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3025 -15.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3539 -22.6551 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 3.2236 -23.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2136 -23.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4841 -21.5956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.6144 -21.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1290 -23.0925 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.4146 -20.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 2 1 0 0 0 0 - 9 8 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 11 1 0 0 0 0 - 15 12 1 0 0 0 0 - 16 10 1 0 0 0 0 - 17 10 1 0 0 0 0 - 18 10 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 19 1 0 0 0 0 - 22 19 1 0 0 0 0 - 23 19 1 0 0 0 0 - 24 23 1 0 0 0 0 - 26 25 2 0 0 0 0 - 27 26 1 0 0 0 0 - 28 25 1 0 0 0 0 - 29 26 1 0 0 0 0 - 23 25 1 0 0 0 0 - 31 30 1 0 0 0 0 - 32 30 1 0 0 0 0 - 34 33 2 0 0 0 0 - 35 34 1 0 0 0 0 - 36 33 1 0 0 0 0 - 37 34 1 0 0 0 0 - 32 33 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 38 1 0 0 0 0 - 42 41 2 0 0 0 0 - 43 42 1 0 0 0 0 - 44 41 1 0 0 0 0 - 45 42 1 0 0 0 0 - 40 41 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 46 1 0 0 0 0 - 50 49 2 0 0 0 0 - 51 50 1 0 0 0 0 - 52 50 1 0 0 0 0 - 48 49 1 0 0 0 0 -M CHG 8 1 1 2 1 7 -1 8 -1 10 1 11 1 13 -1 19 1 -M CHG 8 25 1 27 -1 30 -1 33 1 35 -1 38 -1 41 1 43 -1 -M CHG 3 46 -1 49 1 51 -1 -M END -> -t01-09 - -$$$$ - - ACD/Labs0112051603 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 4.2492 -3.6406 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0883 -3.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5680 -3.6406 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2492 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 -M CHG 2 1 1 3 -1 -M END -> -t01.001 - -$$$$ - - ACD/Labs0125051246 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 1.3300 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -6.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -4.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -7.4503 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 7 1 0 0 0 0 -M CHG 2 3 1 7 -1 -M END -> -t01.002 - -$$$$ - - ACD/Labs0405040904 - - 2 1 0 0 0 0 0 0 0 0 3 V2000 - 6.3908 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -5.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -A 1 -Co -M END -> -t01.003 - -$$$$ - - ACD/Labs0324040938 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 15.7120 -5.8610 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 1 -M END -> -t01.004 - -$$$$ - - ACD/Labs0330041823 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -5.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -6.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -7.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 -M ISO 1 5 2 -M END -> -t01.005 - -$$$$ - - ACD/Labs0506041708 - - 16 12 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2775 -9.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2080 -9.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0082 -10.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4772 -7.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2186 -14.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1491 -14.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9493 -13.5029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.4183 -12.9619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.7058 -14.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6363 -14.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4365 -16.1967 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.9055 -12.7252 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 13 1 0 0 0 0 -M CHG 4 11 -1 12 1 15 -1 16 1 -M END -> -t01.006 - -$$$$ - - -ISIS- 01310515202D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - -3.9112 3.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6728 2.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0222 1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3375 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5661 3.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3898 3.1079 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 2 4 0 0 0 0 - 1 6 1 0 0 0 0 -M END -> -T01 - -$$$$ - - ACD/Labs0405040904 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 6.3908 -5.0608 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -5.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M END -> -t01a - -$$$$ - - ACD/Labs0405040911 - - 1 0 0 0 0 0 0 0 0 0 1 V2000 - 6.6613 -9.2650 0.0000 Co 0 0 0 0 0 1 0 0 0 0 0 0 -M END -> -t01b - -$$$$ - - ACD/Labs0112051629 - - 4 3 0 0 0 0 0 0 0 0 1 V2000 - 2.8291 -5.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8886 -5.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8917 -5.5003 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 5.9625 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M END -> -t02.001 - -$$$$ - - ACD/Labs0125051529 - - 14 12 0 0 0 0 0 0 0 0 2 V2000 - 1.3300 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -6.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -4.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -7.4503 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 10.1779 -8.0702 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4484 -4.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3789 -6.4697 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.5092 -6.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0984 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5786 -4.8804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0376 -7.7997 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 10 1 0 0 0 0 - 14 10 1 0 0 0 0 - 9 13 1 0 0 0 0 - 8 14 1 0 0 0 0 -M CHG 4 3 1 7 -1 10 1 14 -1 -M END -> -t02.002 - -$$$$ - - ACD/Labs0405040945 - - 2 0 0 0 0 0 0 0 0 0 2 V2000 - 13.0408 -4.5310 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 14.9118 -4.5310 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -M CHG 2 1 1 2 -1 -M END -> -t02.003 - -$$$$ - - ACD/Labs0324041223 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 15.7120 -15.1710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.7120 -13.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -15.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -15.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -16.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 -M CHG 1 1 1 -M END -> -t02.004 - -$$$$ - - ACD/Labs0331041518 - - 7 5 0 0 0 0 0 0 0 0 2 V2000 - 4.6888 -13.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8191 -12.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4196 -14.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -13.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -15.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -16.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -16.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 -M ISO 1 7 2 -M END -> -t02.005 - -$$$$ - - -ISIS- 01310515212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - -2.2833 1.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9480 -0.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2889 -0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6121 -0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8541 0.4885 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.6781 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 2 4 0 0 0 0 - 1 5 1 0 0 0 0 -M END -> -T02 - -$$$$ - - ACD/Labs0112051631 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 2.7767 -7.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8362 -7.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8393 -7.5329 0.0000 C 0 4 0 0 0 2 0 0 0 0 0 0 - 5.9101 -7.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M RAD 1 3 1 -M END -> -t03.001 - -$$$$ - - ACD/Labs0125051712 - - 49 40 0 0 0 0 0 0 0 0 4 V2000 - 2.4008 -2.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -5.0608 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.4008 -6.6613 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1203 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6375 -8.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9675 -10.2004 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.6375 -11.8009 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3569 -10.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6869 -8.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1021 -3.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4321 -5.2636 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.1021 -6.8642 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.8216 -5.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1516 -3.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3388 -8.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6688 -10.4033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3388 -12.0038 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 15.0583 -10.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3883 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1529 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4829 -5.2298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.1529 -6.8303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 23.8724 -5.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2024 -3.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3896 -8.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7196 -10.3695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.3896 -11.9700 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 24.1091 -10.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4391 -8.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4923 -15.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0915 -15.1710 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 21.0320 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2913 -16.5010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 25.5518 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5698 -17.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8403 -13.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7708 -15.5881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9011 -15.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4903 -14.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9706 -13.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4296 -16.9181 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.4853 -17.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7558 -14.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6864 -15.9825 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.8166 -15.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4058 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8861 -14.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3451 -17.3125 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 9 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 2 0 0 0 0 - 15 14 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 1 0 0 0 0 - 19 17 2 0 0 0 0 - 20 19 1 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 2 0 0 0 0 - 25 24 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 27 2 0 0 0 0 - 30 29 1 0 0 0 0 - 32 31 2 0 0 0 0 - 33 32 1 0 0 0 0 - 34 32 1 0 0 0 0 - 35 31 1 0 0 0 0 - 39 38 2 0 0 0 0 - 40 39 1 0 0 0 0 - 41 38 1 0 0 0 0 - 42 38 1 0 0 0 0 - 37 41 1 0 0 0 0 - 36 42 1 0 0 0 0 - 46 45 2 0 0 0 0 - 47 46 1 0 0 0 0 - 48 45 1 0 0 0 0 - 49 45 1 0 0 0 0 - 44 48 1 0 0 0 0 - 43 49 1 0 0 0 0 -M CHG 8 2 1 3 -1 7 1 8 -1 12 1 13 -1 17 1 18 -1 -M CHG 8 22 1 23 -1 27 1 28 -1 32 1 34 -1 38 1 42 -1 -M CHG 2 45 1 49 -1 -M END -> -t03.002 - -$$$$ - - ACD/Labs0405040948 - - 5 3 0 0 0 0 0 0 0 0 2 V2000 - 15.1823 -7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5831 -6.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -8.5097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.8266 -7.6081 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 -M CHG 2 4 -1 5 1 -M END -> -t03.003 - -$$$$ - - ACD/Labs0324041224 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 20.5023 -8.2505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 -1 -M END -> -t03.004 - -$$$$ - - ACD/Labs0331041738 - - 10 8 0 0 0 0 0 0 0 0 2 V2000 - 4.6888 -13.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8191 -12.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4196 -14.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -13.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -15.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -18.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -18.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 1 0 0 0 0 -M ISO 1 10 2 -M END -> -t03.005 - -$$$$ - - -ISIS- 01310515212D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - -3.5625 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5667 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7375 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7417 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1542 -3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3333 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 2 4 4 0 0 0 0 - 2 5 2 0 0 0 0 - 1 3 4 0 0 0 0 - 4 6 2 0 0 0 0 -M END -> -T03 - -$$$$ - - ACD/Labs0125051550 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 20.1529 -3.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4829 -5.2298 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.1529 -6.8303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 23.8724 -5.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2024 -3.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 2 2 1 3 -1 -M END -> -t03a - -$$$$ - - ACD/Labs0125051713 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 11.3388 -8.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6688 -10.4033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3388 -12.0038 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 15.0583 -10.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3883 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 2 2 1 3 -1 -M END -> -t03c - -$$$$ - - ACD/Labs0112051727 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 2.7795 -29.9964 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2334 -29.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3042 -29.9964 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 1.6005 -29.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -30.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -29.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 -M CHG 2 1 -1 3 1 -M END -> -t04.001 - -$$$$ - - ACD/Labs0125051805 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.3197 -6.5150 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.5145 -5.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7881 -6.5150 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5147 -4.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -5.3200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.8610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 3 1 0 0 0 0 -M CHG 2 1 -1 3 1 -M END -> -t04.002 - -$$$$ - - ACD/Labs0405041003 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 11.4515 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -t04.003 - -$$$$ - - ACD/Labs0324041251 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 20.5023 -8.2505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 18.9018 -8.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M CHG 1 1 -1 -M END -> -t04.004 - -$$$$ - - ACD/Labs0331041800 - - 11 9 0 0 0 0 0 0 0 0 2 V2000 - 4.6888 -13.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8191 -12.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4196 -14.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -13.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -15.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -17.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -18.9018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -18.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 11 10 1 0 0 0 0 -M ISO 1 11 2 -M END -> -t04.005 - -$$$$ - - -ISIS- 01310515222D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -3.9667 -6.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1417 -6.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8849 -6.0242 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.5542 -5.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.2192 -6.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5625 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1750 -5.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -T04 - -$$$$ - - ACD/Labs0112051806 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 8.5954 -29.7259 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.0494 -29.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1201 -29.7259 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -28.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 -M CHG 2 1 -1 3 1 -M END -> -t05.001 - -$$$$ - - ACD/Labs0126051539 - - 18 19 0 0 0 0 0 0 0 0 2 V2000 - 11.0470 -11.2562 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.4002 -11.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5486 -11.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2518 -11.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5486 -13.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2518 -13.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4002 -13.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1106 -13.8978 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.9584 -13.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1111 -15.2277 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.6863 -11.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1600 -11.2562 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.4950 -10.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1651 -10.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5001 -8.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1651 -7.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4948 -7.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1598 -8.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 12 1 0 0 0 0 - 11 12 2 0 0 0 0 - 8 10 1 0 0 0 0 - 8 9 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 2 0 0 0 0 - 13 18 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 2 0 0 0 0 - 17 18 2 0 0 0 0 - 5 7 1 0 0 0 0 - 4 6 1 0 0 0 0 - 3 11 1 0 0 0 0 - 3 5 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 2 0 0 0 0 -M CHG 4 1 -1 8 1 10 -1 12 1 -M END -> -t05.002 - -$$$$ - - ACD/Labs0405041025 - - 4 2 0 0 0 0 0 0 0 0 2 V2000 - 12.8266 -7.6081 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M CHG 2 1 1 4 -1 -M END -> -t05.003 - -$$$$ - - ACD/Labs0324041307 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -7.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -7.8877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 1 1 0 0 0 0 -M CHG 3 1 1 2 1 4 -1 -M END -> -t05.004 - -$$$$ - - ACD/Labs0331041820 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -3.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -5.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -9.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 6 2 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 6 1 0 0 0 0 -M ISO 1 8 15 -M END -> -t05.005 - -$$$$ - - -ISIS- 01310515222D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.1542 -9.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3292 -9.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.0724 -8.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7417 -8.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4067 -8.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7500 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9250 -10.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -T05 - -$$$$ - - ACD/Labs0401041015 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 15.2499 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -12.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -10.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8404 -11.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -15.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1804 -16.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -17.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 2 0 0 0 0 - 6 2 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 -M ISO 1 9 2 -M END -> -t05a - -$$$$ - - ACD/Labs0401041213 - - 10 9 0 0 0 0 0 0 0 0 2 V2000 - 14.0552 -12.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2499 -13.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -12.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -10.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8404 -11.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -15.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1804 -16.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -17.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 1 2 1 0 0 0 0 -M ISO 2 1 3 10 2 -M END -> -t05b - -$$$$ - - ACD/Labs0401041422 - - 10 9 0 0 0 0 0 0 0 0 3 V2000 - 14.0552 -12.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2499 -13.8410 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.9099 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -12.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9099 -10.6513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.8404 -11.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -15.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1804 -16.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -17.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 1 2 1 0 0 0 0 -M ISO 2 1 3 10 2 -M CHG 1 2 1 -M END -> -t05c - -$$$$ - - ACD/Labs0401041507 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 8.2505 -24.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7308 -25.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -25.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 1 3 1 0 0 0 0 -M ISO 1 1 1 -M END -> -t05d - -$$$$ - - ACD/Labs0401041723 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 3.7308 -28.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -28.2231 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M CHG 1 2 1 -M END -> -t05e - -$$$$ - - ACD/Labs0401041821 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 10.6513 -29.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -29.5531 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 3 0 0 0 0 -M CHG 1 2 1 -M END -> -t05f - -$$$$ - - ACD/Labs0402041318 - - 11 10 0 0 0 0 0 0 0 0 3 V2000 - 13.8072 -20.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2725 -20.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6619 -22.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9919 -20.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6619 -19.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5925 -20.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9919 -23.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3927 -23.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9325 -24.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9938 -26.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -23.4328 0.0000 N 0 3 0 0 0 2 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 11 3 1 0 0 0 0 -M ISO 2 1 3 10 2 -M CHG 1 11 1 -M END -> -t05g - -$$$$ - - ACD/Labs0402041559 - - 13 11 0 0 0 0 0 0 0 0 3 V2000 - 11.4515 -30.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1115 -30.3533 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.1403 -28.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6056 -28.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9951 -30.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3251 -28.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9951 -27.0058 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 22.9256 -28.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3251 -31.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7258 -31.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2656 -32.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3270 -33.9263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7747 -31.3564 0.0000 N 0 3 0 0 0 2 0 0 0 0 0 0 - 2 1 3 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 2 0 0 0 0 - 9 5 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 11 1 0 0 0 0 - 3 4 1 0 0 0 0 - 13 5 1 0 0 0 0 -M CHG 3 2 1 7 1 13 1 -M ISO 2 3 3 12 2 -M END -> -t05i - -$$$$ - - ACD/Labs0112051821 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 8.4150 -34.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8690 -34.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9398 -34.2457 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 -M RAD 1 3 1 -M END -> -t06.001 - -$$$$ - - ACD/Labs0126051656 - - 12 12 0 0 0 0 0 0 0 0 1 V2000 - 5.3497 -4.5032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2355 -4.8578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6111 -5.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2565 -6.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3794 -6.9963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4936 -6.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1180 -5.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4726 -4.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1639 -5.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5652 -5.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3908 -7.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3383 -3.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 9 1 0 0 0 0 - 1 12 1 0 0 0 0 - 7 8 2 0 0 0 0 - 1 8 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 5 6 2 0 0 0 0 - 5 11 1 0 0 0 0 -M END -> -t06.002 - -$$$$ - - ACD/Labs0406041015 - - 11 9 0 0 0 0 0 0 0 0 3 V2000 - 6.1203 -8.5210 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -9.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -13.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8392 -9.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -8.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2386 -7.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0389 -11.2825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.3113 -6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 9 1 0 0 0 0 -M ISO 2 1 24 8 15 -M CHG 1 10 -1 -M END -> -t06.003 - -$$$$ - - ACD/Labs0324041317 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -7.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7308 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9305 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5520 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -7.8877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 8 1 0 0 0 0 - 5 7 1 0 0 0 0 -M CHG 3 1 1 7 1 9 -1 -M END -> -t06.004 - -$$$$ - - ACD/Labs0402041721 - - 14 12 0 0 0 0 0 0 0 0 2 V2000 - 4.6888 -8.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8191 -6.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4196 -8.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -7.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9393 -9.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -10.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -9.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -11.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6550 -3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7853 -2.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3858 -4.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0458 -3.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9055 -5.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 6 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 1 0 0 0 0 -M ISO 1 14 2 -M END -> -t06.005 - -$$$$ - - -ISIS- 01310515232D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.6014 -12.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6026 -13.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8878 -13.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1713 -13.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1742 -12.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8896 -12.0539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.8958 -11.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 1 0 0 0 0 -M END -> -T06 - -$$$$ - - ACD/Labs0406041335 - - 17 12 0 0 0 0 0 0 0 0 3 V2000 - 6.1203 -8.5210 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -9.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -13.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8392 -9.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -8.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2386 -7.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0389 -11.2825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.3113 -6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8135 -14.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9437 -13.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -12.7928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.0132 -16.5236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -11.7108 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3808 -15.7120 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 9 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 12 1 0 0 0 0 -M ISO 3 1 24 8 15 13 15 -M CHG 5 10 -1 14 -1 15 -1 16 1 17 -1 -M END -> -t06a - -$$$$ - - ACD/Labs0406041420 - - 18 12 0 0 0 0 0 0 0 0 3 V2000 - 6.1203 -8.5210 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -9.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -13.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8392 -9.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -8.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2386 -7.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0389 -11.2825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.3113 -6.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8135 -14.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9437 -13.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2130 -12.7928 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.0132 -16.5236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -11.7108 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3808 -15.7120 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5210 -5.0608 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 - 1 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 9 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 12 1 0 0 0 0 - 15 12 1 0 0 0 0 -M ISO 3 1 24 8 15 13 15 -M CHG 6 10 -1 14 -1 15 -1 16 1 17 -1 18 1 -M END -> -t06b - -$$$$ - - ACD/Labs0406041712 - - 19 12 0 0 0 0 0 0 0 0 3 V2000 - 10.1215 -6.9205 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 18.1015 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0783 -9.1973 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -11.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2098 -9.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4791 -9.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2793 -12.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6093 -14.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7972 -10.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9275 -9.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1967 -8.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9970 -11.9587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.2693 -7.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -15.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -14.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -13.4691 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.9713 -17.1998 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.3488 -12.3870 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3388 -16.3883 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 11 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 14 1 0 0 0 0 - 17 14 1 0 0 0 0 -M CHG 7 1 1 2 1 12 -1 16 -1 17 -1 18 1 19 -1 -M ISO 3 3 24 10 15 15 15 -M END -> -t06c - -$$$$ - - ACD/Labs0406041800 - - 20 12 0 0 0 0 0 0 0 0 3 V2000 - 10.1215 -6.9205 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 18.1015 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 7.0783 -9.1973 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0796 -11.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2098 -9.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4791 -9.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2793 -12.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6093 -14.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7972 -10.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9275 -9.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1967 -8.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9970 -11.9587 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.2693 -7.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -15.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -14.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -13.4691 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 15.9713 -17.1998 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.3488 -12.3870 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3388 -16.3883 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1810 -5.0608 0.0000 H 0 0 0 0 0 15 0 0 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 11 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 14 1 0 0 0 0 - 17 14 1 0 0 0 0 -M CHG 7 1 1 2 1 12 -1 16 -1 17 -1 18 1 19 -1 -M ISO 3 3 24 10 15 15 15 -M END -> -t06d - -$$$$ - - -ISIS- 04070417542D - - 23 14 0 0 0 0 0 0 0 0999 V2000 - 1.4590 1.7128 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 9.4390 2.5130 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - -1.5842 -0.5640 0.0000 Na 1 0 0 0 0 0 0 0 0 0 0 0 - 2.4171 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5473 -1.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8166 -0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6168 -4.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9468 -5.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1347 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2650 -0.3949 0.0000 O -1 0 0 0 0 0 0 0 0 0 0 0 - 7.5342 0.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3345 -3.3254 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.6068 1.5663 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 8.1090 -6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2393 -5.6360 0.0000 O -1 0 0 0 0 0 0 0 0 0 0 0 - 6.5085 -4.8358 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.3088 -8.5665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.3137 -3.7537 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 - 2.6763 -7.7550 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 2.5185 3.5725 0.0000 H 0 0 0 0 0 15 0 0 0 0 0 0 - -3.4583 1.7792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7250 2.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2833 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10 9 2 0 0 0 0 - 11 9 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 11 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 14 1 0 0 0 0 - 17 14 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 4 1 0 0 0 0 - 3 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 -M CHG 7 1 1 2 1 12 -1 16 -1 17 -1 18 1 19 -1 -M ISO 4 3 24 10 15 13 2 15 15 -M END -> -t06e - -$$$$ - - ACD/Labs0113051643 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 1.8597 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5617 -2.2854 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.1397 -2.2854 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9725 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 1 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 2 5 2 0 0 0 0 -M CHG 2 2 1 3 -1 -M END -> -t07.001 - -$$$$ - - ACD/Labs0127051826 - - 20 19 0 0 0 0 0 0 0 0 1 V2000 - 8.4479 -9.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3584 -8.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7211 -7.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4479 -7.0845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8122 -8.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8122 -5.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3584 -5.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5089 -6.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4846 -5.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5561 -9.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5282 -8.8773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4276 -7.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4910 -8.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8540 -5.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3584 -4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6817 -6.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6530 -5.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1453 -10.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8685 -4.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4296 -8.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 20 1 0 0 0 0 - 1 10 1 0 0 0 0 - 1 18 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 13 1 0 0 0 0 - 5 12 1 0 0 0 0 - 5 20 1 0 0 0 0 - 7 14 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 15 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 19 1 0 0 0 0 - 9 16 1 0 0 0 0 - 10 11 3 0 0 0 0 - 16 17 3 0 0 0 0 -M END -> -t07.002 - -$$$$ - - ACD/Labs0407041834 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 4.5310 -19.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -18.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -20.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 1 0 0 0 0 -M ISO 1 4 2 -M END -> -t07.003 - -$$$$ - - ACD/Labs0324041320 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -7.4503 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9305 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -7.8877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 5 1 0 0 0 0 - 3 4 1 0 0 0 0 -M CHG 3 1 -1 4 1 6 -1 -M END -> -t07.004 - -$$$$ - - ACD/Labs0504041008 - - 2 1 0 0 0 0 0 0 0 0 2 V2000 - 21.3025 -7.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5023 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 -M ISO 2 1 35 2 2 -M END -> -t07.005 - -$$$$ - - -ISIS- 01310515232D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -4.2834 -17.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4584 -17.5959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2016 -16.8117 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.8709 -16.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -4.5359 -16.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8792 -15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4917 -16.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5958 -15.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 6 8 2 0 0 0 0 -M END -> -T07 - -$$$$ - - ACD/Labs0408041730 - - 8 7 0 0 0 0 0 0 0 0 3 V2000 - 10.1215 -8.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -7.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0520 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -7.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5 4 3 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 -M ISO 2 1 3 2 2 -M CHG 1 4 1 -M END -> -t08.001 - -$$$$ - - ACD/Labs0324041323 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -7.4503 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9305 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -7.8877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 5 1 0 0 0 0 - 3 4 1 0 0 0 0 -M CHG 3 1 -1 4 1 6 -1 -M END -> -t08.002 - -$$$$ - - ACD/Labs0504041026 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 18.3720 -19.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2318 -19.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -21.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 -M ISO 2 2 2 3 3 -M END -> -t08.003 - -$$$$ - - -ISIS- 01310515242D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.1625 -21.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3375 -21.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0807 -20.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7500 -20.2125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4151 -20.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7583 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4750 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 2 0 0 0 0 -M END -> -T08 - -$$$$ - - ACD/Labs0409041346 - - 6 3 0 0 0 0 0 0 0 0 3 V2000 - 13.0408 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 17.3013 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2318 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5618 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 1 1 -M ISO 1 1 2 -M END -> -t09.001 - -$$$$ - - ACD/Labs0324041325 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -7.4503 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2.9305 -7.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -7.8877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.1215 -5.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 3 4 1 0 0 0 0 -M CHG 3 1 -1 4 1 6 -1 -M END -> -t09.002 - -$$$$ - - ACD/Labs0504041115 - - 3 1 0 0 0 0 0 0 0 0 2 V2000 - 9.3213 -6.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -6.6613 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -6.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 -M ISO 1 2 6 -M END -> -t09.003 - -$$$$ - - -ISIS- 01310515242D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -3.9334 -25.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1084 -25.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8516 -24.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5209 -24.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.1859 -24.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5292 -23.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2458 -23.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 2 0 0 0 0 -M END -> -T09 - -$$$$ - - -ISIS- 12310215562D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -1.1958 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2792 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2000 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 -M END -> -t0a - -$$$$ - - ACD/Labs1216031731 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 11.5636 -14.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5636 -10.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7687 -8.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5721 -8.3968 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9646 -16.4899 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3358 -16.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 6 0 0 0 - 2 4 1 6 0 0 0 - 1 5 1 1 0 0 0 - 1 6 1 1 0 0 0 -M END -> -t1-inv - -$$$$ - - -ISIS- 12100311202D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 0.0046 -5.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0956 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1867 -5.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0046 -6.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0956 -7.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1867 -6.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2779 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6481 -3.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6486 -4.9993 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 1 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 -A 8 -OD -M ISO 1 9 15 -M END -> -t1.000 - -$$$$ - - -ISIS- 02250215592D - - 83 90 0 0 0 0 0 0 0 0999 V2000 - 3.6486 -16.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6474 -17.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5664 -17.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4912 -17.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4883 -16.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5646 -15.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5611 -14.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2986 -16.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2974 -17.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2164 -17.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1412 -17.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1383 -16.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2146 -15.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2111 -14.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2050 -10.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2038 -11.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1228 -11.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0476 -11.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0447 -10.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1210 -9.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3675 -10.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3663 -11.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2853 -12.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2835 -9.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2800 -8.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1175 -8.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6819 -10.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6808 -11.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5998 -12.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5245 -11.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5217 -10.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5980 -9.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4456 -12.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4438 -9.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4403 -8.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5985 -13.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6027 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6016 -1.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5206 -1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3828 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4425 -0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5104 1.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1459 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4875 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9625 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0875 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4958 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5069 2.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0167 1.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0111 -16.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0099 -17.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9289 -17.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8537 -17.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8508 -16.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9271 -15.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9236 -14.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8972 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8984 -10.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0206 -11.3486 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9454 -10.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9425 -9.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0188 -9.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0153 -8.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4181 -16.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4193 -17.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4997 -17.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4245 -17.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4216 -16.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4979 -15.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4944 -14.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6319 -5.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6308 -6.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5498 -7.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4745 -6.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4717 -5.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5396 -4.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9167 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3583 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5361 -3.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8875 -3.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0833 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1792 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7292 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 37 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 2 0 0 0 0 - 40 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 37 1 0 0 0 0 - 40 43 1 0 0 0 0 - 44 37 1 0 0 0 0 - 44 43 2 0 0 0 0 - 45 41 1 0 0 0 0 - 46 38 1 0 0 0 0 - 45 46 2 0 0 0 0 - 45 47 1 0 0 0 0 - 42 48 1 0 0 0 0 - 44 49 1 0 0 0 0 - 13 14 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 9 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 55 56 2 0 0 0 0 - 52 53 1 0 0 0 0 - 53 54 3 0 0 0 0 - 51 52 1 0 0 0 0 - 54 55 1 0 0 0 0 - 55 50 1 0 0 0 0 - 50 51 2 0 0 0 0 - 13 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 29 30 2 0 0 0 0 - 30 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 32 27 1 0 0 0 0 - 15 16 2 0 0 0 0 - 62 63 2 0 0 0 0 - 59 60 1 0 0 0 0 - 60 61 2 0 0 0 0 - 58 59 1 0 0 0 0 - 61 62 1 0 0 0 0 - 62 57 1 0 0 0 0 - 57 58 2 0 0 0 0 - 33 22 2 0 0 0 0 - 30 33 1 0 0 0 0 - 21 34 2 0 0 0 0 - 34 31 1 0 0 0 0 - 34 35 1 0 0 0 0 - 16 17 1 0 0 0 0 - 29 36 1 0 0 0 0 - 69 70 1 0 0 0 0 - 66 67 2 0 0 0 0 - 67 68 1 0 0 0 0 - 65 66 1 0 0 0 0 - 68 69 2 0 0 0 0 - 69 64 1 0 0 0 0 - 64 65 2 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 15 1 0 0 0 0 - 23 16 1 0 0 0 0 - 22 23 1 0 0 0 0 - 15 24 1 0 0 0 0 - 24 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 24 25 2 0 0 0 0 - 71 72 2 0 0 0 0 - 72 73 1 0 0 0 0 - 73 74 2 0 0 0 0 - 74 75 1 0 0 0 0 - 75 76 2 0 0 0 0 - 76 71 1 0 0 0 0 - 74 77 1 0 0 0 0 - 78 71 1 0 0 0 0 - 78 77 2 0 0 0 0 - 76 79 1 0 0 0 0 - 78 80 1 0 0 0 0 - 20 26 1 0 0 0 0 - 81 71 1 0 0 0 0 - 27 28 2 0 0 0 0 - 82 74 1 0 0 0 0 - 81 82 2 0 0 0 0 - 28 29 1 0 0 0 0 - 83 81 1 0 0 0 0 -M END -> -t1.001 - -$$$$ - - ACD/Labs1216031730 - - 6 5 0 0 0 0 0 0 0 0 1 V2000 - 25.6394 -14.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6394 -10.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.8446 -8.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6479 -8.3137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 24.0404 -16.4068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4116 -16.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 2 3 1 1 0 0 0 - 2 4 1 1 0 0 0 - 1 5 1 6 0 0 0 - 1 6 1 6 0 0 0 -M END -> -t1.002 - -$$$$ - - -ISIS- 11210215542D - - 6 7 0 0 0 0 0 0 0 0999 V2000 - -2.7542 0.4375 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - -2.0042 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8375 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6917 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3500 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9000 0.5625 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 2 0 0 0 0 - 1 3 1 0 0 0 0 - 6 5 1 0 0 0 0 - 6 4 1 0 0 0 0 -M END -> -t1 - -$$$$ - - -ISIS- 12040215212D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - 1.3042 -1.7792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8000 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1917 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9125 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8500 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0125 -4.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 11.6667 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3500 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 1 4 1 0 0 0 0 - 8 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 5 1 1 0 0 0 0 - 8 10 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 7 1 0 0 0 0 -M CHG 1 1 1 -M RAD 2 5 2 8 2 -M END -> -t10.000 - -$$$$ - - -ISIS- 02060315552D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 3.3458 -1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9880 -2.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8353 -3.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7168 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4089 -1.5262 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0529 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7193 -2.9016 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.9160 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5253 -2.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 7 2 0 0 0 0 - 4 5 1 0 0 0 0 - 7 8 1 0 0 0 0 - 5 1 1 0 0 0 0 - 7 9 1 0 0 0 0 -M CHG 1 7 1 -M END -> -t10.003 - -$$$$ - - -ISIS- 01310515252D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.8333 -1.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6583 -1.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9151 -0.2867 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2458 0.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5808 -0.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2375 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6250 0.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5208 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 6 8 2 0 0 0 0 -M END -> -T10 - -$$$$ - - -ISIS- 02030514322D - - 8 8 0 0 1 0 0 0 0 0999 V2000 - 4.3458 -6.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1417 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8542 -6.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9292 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4375 -5.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4375 -7.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7583 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6292 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 8 1 0 0 0 0 -M END -> -t11.001 - -$$$$ - - ACD/Labs0326041800 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 4.5310 -28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -26.8931 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 8.5210 -29.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -27.4228 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M CHG 2 2 1 4 -1 -M END -> -t11.002 - -$$$$ - - -ISIS- 09160313482D - - 13 12 0 0 0 0 0 0 0 0999 V2000 - 2.8391 -2.1866 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5228 -2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1226 -2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8514 -1.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5341 -3.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1953 -2.1671 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 - 3.5719 -0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1431 -0.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4135 -2.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1118 -3.4128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6087 -0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6900 -4.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1268 -4.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 4 8 2 0 0 0 0 - 3 9 2 0 0 0 0 - 2 5 1 0 0 0 0 - 3 10 1 0 0 0 0 - 1 3 1 0 0 0 0 - 7 11 1 0 0 0 0 - 2 6 3 0 0 0 0 - 5 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 10 13 1 0 0 0 0 -M END -> -t11.003 - -$$$$ - - -ISIS- 01310515252D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 2.6645 -3.6329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.3236 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0004 -3.6571 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7584 -2.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9344 -2.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8625 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7958 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -T11 - -$$$$ - - ACD/Labs0329040906 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -6.3908 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -8.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 -M CHG 1 1 -1 -M END -> -t12.001 - -$$$$ - - -ISIS- 01310515262D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 2.5395 -5.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1986 -6.2832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.8754 -5.8113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.6334 -5.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8094 -5.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6708 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1917 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -T12 - -$$$$ - - ACD/Labs0329040955 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 2.9643 -6.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5648 -8.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2248 -6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5548 -8.5999 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 10.9556 -7.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 4 -1 -M END -> -t12a - -$$$$ - - ACD/Labs0329040958 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 3.1334 -9.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7339 -11.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3939 -10.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7239 -11.6995 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1247 -10.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 4 -1 -M END -> -t12b - -$$$$ - - ACD/Labs0329041000 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 3.1334 -9.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7339 -11.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3939 -10.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7239 -11.6995 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1247 -10.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1303 -11.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 2 0 0 0 0 -M CHG 1 4 -1 -M END -> -t12c - -$$$$ - - ACD/Labs0329041005 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 2.7502 -12.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3507 -14.5060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0107 -13.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3407 -15.0470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7414 -13.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7470 -14.7991 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 -M CHG 1 6 -1 -M END -> -t12d - -$$$$ - - ACD/Labs0329041052 - - 3 2 0 0 0 0 0 0 0 0 2 V2000 - 4.5310 -19.9725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -18.6425 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.2505 -18.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 -M CHG 1 2 -1 -M END -> -t12e - -$$$$ - - ACD/Labs0329041310 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 4.4183 -20.8855 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 7.0783 -19.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4083 -21.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8091 -20.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 -M CHG 1 1 -1 -M END -> -t12f - -$$$$ - - ACD/Labs0329041311 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 3.3814 -23.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0414 -22.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3714 -24.3232 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.7721 -22.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -t12g - -$$$$ - - ACD/Labs0329041539 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 13.9199 -2.8178 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.5204 -4.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1804 -3.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.5104 -5.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9112 -3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 -M CHG 1 1 -1 -M END -> -t12h - -$$$$ - - -ISIS- 12300218132D - - 28 29 0 0 0 0 0 0 0 0999 V2000 - 1.0125 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0750 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5458 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0292 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1042 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2250 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2208 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2167 -2.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2125 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8917 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8875 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8833 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8792 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9625 -4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6417 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5583 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5542 -1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5500 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5458 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7917 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1556 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1568 -1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2378 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3130 -1.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3159 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2396 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 6 3 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 3 0 0 0 0 - 14 15 1 0 0 0 0 - 10 16 1 0 0 0 0 - 16 15 2 0 0 0 0 - 7 8 2 0 0 0 0 - 12 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 8 9 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 9 10 2 0 0 0 0 - 20 21 1 0 0 0 0 - 15 22 1 0 0 0 0 - 21 22 2 0 0 0 0 - 1 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 23 24 4 0 0 0 0 - 24 25 4 0 0 0 0 - 25 26 4 0 0 0 0 - 26 27 4 0 0 0 0 - 5 6 1 0 0 0 0 - 27 28 4 0 0 0 0 - 28 23 4 0 0 0 0 -M END -> -t13.000 - -$$$$ - - ACD/Labs0329041121 - - 10 9 0 0 0 0 0 0 0 0 1 V2000 - 16.5123 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9018 -10.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -11.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4315 -7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5618 -8.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -12.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5618 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 2 1 0 0 0 0 - 7 5 2 0 0 0 0 - 8 5 1 0 0 0 0 - 9 6 2 0 0 0 0 - 10 6 1 0 0 0 0 -M END -> -t13.001 - -$$$$ - - -ISIS- 01310515262D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 2.4770 -8.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1361 -9.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8129 -8.5946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5709 -7.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7469 -7.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6083 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 -M END -> -T13 - -$$$$ - - -ISIS- 01310515272D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.4478 -10.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1069 -11.3582 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7837 -10.8863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5417 -10.0948 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7177 -10.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5792 -11.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1000 -12.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1250 -9.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 4 8 1 0 0 0 0 -M END -> -T14.002 - -$$$$ - - -ISIS- 01230316592D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 4.3750 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1250 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0416 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7916 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7083 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6250 -6.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2791 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7875 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3125 -5.2959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 2 3 2 0 0 0 0 - 5 6 1 0 0 0 0 - 1 2 1 0 0 0 0 - 7 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 8 1 0 0 0 0 - 1 9 2 0 0 0 0 -M CHG 1 9 1 -M RAD 2 7 2 8 2 -M END -> -t14 - -$$$$ - - -ISIS- 01230317022D - - 7 6 0 0 0 0 0 0 0 0999 V2000 - 6.2042 -5.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2667 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3292 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4500 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1834 -6.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4245 -6.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6711 -6.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 3 2 0 0 0 0 - 4 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 -M RAD 2 5 2 7 2 -M END -> -t14b - -$$$$ - - -ISIS- 01240312512D - - 34 36 0 0 0 0 0 0 0 0999 V2000 - 0.5583 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6208 -2.1583 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3708 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3708 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2958 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4333 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 -2.0958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1500 -2.0958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0833 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9000 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5042 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0375 -5.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9708 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7875 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0209 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0834 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4041 -2.1958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4666 -2.1958 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2166 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2166 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1416 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2791 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9333 -2.1333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9958 -2.1333 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9291 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7458 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4541 -2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4875 -1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9250 -5.6541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9750 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0083 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9833 -5.6541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9166 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7333 -6.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5 7 1 0 0 0 0 - 15 12 3 0 0 0 0 - 15 16 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 4 1 0 0 0 0 - 7 8 3 0 0 0 0 - 9 8 1 0 0 0 0 - 3 5 2 0 0 0 0 - 8 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 6 2 0 0 0 0 - 1 2 3 0 0 0 0 - 1 11 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 23 1 0 0 0 0 - 18 20 1 0 0 0 0 - 23 24 3 0 0 0 0 - 25 24 1 0 0 0 0 - 19 21 2 0 0 0 0 - 24 26 1 0 0 0 0 - 18 19 1 0 0 0 0 - 20 22 2 0 0 0 0 - 17 18 3 0 0 0 0 - 25 26 2 0 0 0 0 - 9 10 2 0 0 0 0 - 17 27 1 0 0 0 0 - 17 28 1 0 0 0 0 - 29 30 1 0 0 0 0 - 13 12 1 0 0 0 0 - 29 31 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 14 2 0 0 0 0 - 33 32 1 0 0 0 0 - 32 34 1 0 0 0 0 - 33 34 2 0 0 0 0 - 29 32 3 0 0 0 0 -M RAD 6 11 3 16 3 27 2 28 2 30 2 31 2 -M END -> -t15.000 - -$$$$ - - -ISIS- 01310515272D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - 2.4667 -13.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6936 -14.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3527 -14.9874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0295 -14.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7876 -13.7240 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.9635 -13.7129 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8917 -14.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8250 -14.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1958 -13.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3458 -15.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 6 4 0 0 0 0 - 6 2 4 0 0 0 0 - 2 3 4 0 0 0 0 - 2 7 2 0 0 0 0 - 4 8 2 0 0 0 0 - 1 6 1 0 0 0 0 - 3 4 4 0 0 0 0 - 5 9 1 0 0 0 0 - 4 5 4 0 0 0 0 - 3 10 1 0 0 0 0 -M END -> -T15 - -$$$$ - - -ISIS- 01240313092D - - 5 5 0 0 0 0 0 0 0 0999 V2000 - 1.0375 -5.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9708 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7875 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0209 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0834 -5.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 1 1 0 0 0 0 - 4 1 3 0 0 0 0 - 4 5 1 0 0 0 0 -M RAD 1 5 3 -M END -> -t15a - -$$$$ - - -ISIS- 01310515282D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 2.6791 -18.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5041 -18.6667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7609 -17.8826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0916 -17.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.4266 -17.8826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0833 -16.5708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0833 -19.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 2 7 1 0 0 0 0 -M END -> -T16 - -$$$$ - - -ISIS- 01310515282D - - 6 6 0 0 0 0 0 0 0 0999 V2000 - 2.7958 -21.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6208 -21.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8776 -21.0742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2083 -20.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5433 -21.0742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2000 -19.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 -M END -> -T17 - -$$$$ - - -ISIS- 01310515292D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.4569 -24.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4557 -25.2023 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1706 -25.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8870 -25.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8841 -24.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1688 -23.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7375 -23.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7375 -25.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -T18 - -$$$$ - - -ISIS- 01310515292D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 11.4819 0.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.4807 -0.4398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.1956 -0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9120 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9091 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1938 0.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7625 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7625 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 7 1 0 0 0 0 - 3 4 4 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -T19 - -$$$$ - - -ISIS- 12100311492D - - 4 3 0 0 0 0 0 0 0 0999 V2000 - 6.7696 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1398 -4.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1403 -6.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5708 -6.5792 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 1 4 1 0 0 0 0 -M ISO 1 4 13 -M END -> -t2.000 - -$$$$ - - -ISIS- 02250218552D - - 38 40 0 0 0 0 0 0 0 0999 V2000 - 1.8708 -6.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0058 -6.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3333 -7.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4041 -7.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7318 -6.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8333 -6.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9683 -6.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2958 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3666 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6943 -6.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8416 -9.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9766 -10.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3041 -11.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3750 -11.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7026 -10.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9625 -9.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0974 -10.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4250 -11.4834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4958 -11.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8234 -10.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5583 -13.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6933 -14.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0208 -15.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0916 -15.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4193 -14.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4417 -13.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6167 -16.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9708 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6417 -15.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1833 -13.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3183 -14.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6458 -15.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7166 -15.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0443 -14.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0667 -13.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2417 -16.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5958 -14.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2667 -15.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 8 2 0 0 0 0 - 2 3 2 0 0 0 0 - 16 17 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 16 1 0 0 0 0 - 22 23 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 21 22 1 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 21 1 0 0 0 0 - 10 6 1 0 0 0 0 - 25 26 1 0 0 0 0 - 12 13 2 0 0 0 0 - 24 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 27 29 2 0 0 0 0 - 28 29 1 0 0 0 0 - 31 32 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 30 31 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 30 1 0 0 0 0 - 14 15 2 0 0 0 0 - 34 35 1 0 0 0 0 - 15 11 1 0 0 0 0 - 33 36 1 0 0 0 0 - 17 18 2 0 0 0 0 - 35 37 2 0 0 0 0 - 5 1 1 0 0 0 0 - 36 38 2 0 0 0 0 - 37 38 1 0 0 0 0 -M END -> -t2.001 - -$$$$ - - -ISIS- 11220217312D - - 18 23 0 0 0 0 0 0 0 0999 V2000 - -1.9125 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9167 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2250 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1583 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8500 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8458 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2208 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1667 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4875 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6333 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9375 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5500 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8542 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5417 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2750 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8 9 1 0 0 0 0 - 7 9 1 0 0 0 0 - 3 5 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 2 0 0 0 0 - 12 13 2 0 0 0 0 - 1 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 3 4 2 0 0 0 0 - 14 15 2 0 0 0 0 - 7 8 2 0 0 0 0 - 10 16 1 0 0 0 0 - 6 8 1 0 0 0 0 - 15 17 1 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 16 18 1 0 0 0 0 - 6 15 1 0 0 0 0 - 12 14 1 0 0 0 0 -M RAD 2 9 2 18 2 -M END -> -t2 - -$$$$ - - -ISIS- 01310515302D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 11.3902 -2.2791 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 11.3891 -3.1065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.1039 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8203 -3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8175 -2.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1021 -1.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4167 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6708 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -T20 - -$$$$ - - -ISIS- 01310515302D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 10.9333 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7583 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0151 -5.9034 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 11.3458 -5.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.6808 -5.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7250 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5375 -4.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 6 8 1 0 0 0 0 -M END -> -T21 - -$$$$ - - -ISIS- 01310515312D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 11.0819 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0807 -8.7732 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.7956 -9.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5120 -8.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5091 -7.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7938 -7.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1083 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3625 -9.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 2 8 1 0 0 0 0 -M END -> -T22 - -$$$$ - - -ISIS- 01310515312D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 11.6208 -12.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4458 -12.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7026 -11.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0333 -10.9250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 11.3683 -11.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0250 -10.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3083 -9.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6292 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6250 -10.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 7 8 1 0 0 0 0 - 3 4 4 0 0 0 0 - 8 9 1 0 0 0 0 -M END -> -T23 - -$$$$ - - -ISIS- 01310515322D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 10.1895 -14.5745 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.8486 -15.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5254 -14.5988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.2834 -13.8073 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 10.4594 -13.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3208 -14.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8667 -13.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5417 -14.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3167 -15.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 1 8 1 0 0 0 0 - 3 4 4 0 0 0 0 - 6 9 1 0 0 0 0 -M END -> -T24 - -$$$$ - - -ISIS- 01310515322D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 11.1708 -19.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9958 -19.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2526 -18.2951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 11.5833 -17.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.9183 -18.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5750 -16.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9625 -17.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8583 -16.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1583 -16.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 4 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 6 8 2 0 0 0 0 - 3 4 4 0 0 0 0 - 6 9 1 0 0 0 0 -M END -> -T25 - -$$$$ - - -ISIS- 01310515332D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 10.7270 -21.4954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.3861 -21.9916 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 12.0629 -21.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8209 -20.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9969 -20.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3792 -22.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0083 -21.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0042 -22.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 2 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -T26 - -$$$$ - - -ISIS- 01310515332D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 11.2416 -25.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0666 -25.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3234 -24.6326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 11.6541 -24.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9891 -24.6326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 13.0333 -24.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2708 -24.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 5 7 1 0 0 0 0 -M END -> -T27 - -$$$$ - - -ISIS- 01310515342D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -4.1209 1.5916 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2959 1.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0391 2.3758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.7084 2.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3734 2.3758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.3292 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0917 2.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5417 0.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 1 8 1 0 0 0 0 -M END -> -T28 - -$$$$ - - -ISIS- 01310515342D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - -4.1542 -2.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.3292 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0724 -1.2784 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.7417 -0.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4067 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9250 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2083 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7458 -2.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7500 0.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2792 -1.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 2 6 2 0 0 0 0 - 5 7 2 0 0 0 0 - 2 3 4 0 0 0 0 - 1 8 1 0 0 0 0 - 3 4 4 0 0 0 0 - 4 9 1 0 0 0 0 - 4 5 4 0 0 0 0 - 3 10 1 0 0 0 0 -M END -> -T29 - -$$$$ - - -ISIS- 02260215552D - - 34 35 0 0 0 0 0 0 0 0999 V2000 - 5.9833 -9.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1183 -10.1659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4458 -11.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5167 -11.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8443 -10.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7416 -5.2624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8766 -5.8867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2041 -6.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2750 -6.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6026 -5.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4333 -5.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5683 -5.6284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8958 -6.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9667 -6.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2943 -5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0139 -8.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0151 -10.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9039 -10.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8287 -10.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8258 -8.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9021 -8.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8250 -11.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0167 -11.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8250 -12.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1541 0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2891 -0.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6166 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6875 -1.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0151 -0.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6458 -0.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7808 -0.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1083 -1.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1792 -1.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5068 -0.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14 15 2 0 0 0 0 - 15 11 1 0 0 0 0 - 5 1 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 2 0 0 0 0 - 21 16 1 0 0 0 0 - 7 8 2 0 0 0 0 - 22 19 1 0 0 0 0 - 6 7 1 0 0 0 0 - 23 17 1 0 0 0 0 - 8 9 1 0 0 0 0 - 24 23 2 0 0 0 0 - 24 22 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 6 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 26 27 1 0 0 0 0 - 25 26 2 0 0 0 0 - 27 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 29 25 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 12 13 1 0 0 0 0 - 11 12 2 0 0 0 0 - 13 14 1 0 0 0 0 - 31 32 1 0 0 0 0 - 30 31 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 30 1 0 0 0 0 -M END -> -t2a - -$$$$ - - -ISIS- 02260216012D - - 72 75 0 0 0 0 0 0 0 0999 V2000 - 2.5791 -12.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7141 -13.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0416 -14.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1124 -14.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4401 -13.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5416 -12.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6766 -13.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0041 -14.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0749 -14.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4026 -13.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5499 -16.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6849 -16.7784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0124 -17.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0833 -17.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4109 -16.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6708 -16.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8057 -16.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1333 -17.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2041 -17.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5317 -16.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2666 -19.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4016 -20.4742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7291 -21.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7999 -21.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1276 -20.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1500 -20.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3250 -22.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6791 -21.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3500 -22.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8916 -19.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0266 -20.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3541 -21.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4249 -21.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7526 -20.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7750 -20.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9500 -22.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3041 -21.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9750 -22.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6833 -7.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8183 -8.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1458 -9.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2167 -9.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5443 -8.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4416 -3.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5766 -4.1617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9041 -5.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9750 -5.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3026 -4.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1333 -3.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2683 -3.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5958 -4.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6667 -4.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9943 -3.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6861 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6849 -8.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6039 -8.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5287 -8.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5258 -7.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6021 -6.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5250 -9.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6833 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5250 -10.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8541 1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9891 1.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3166 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3875 0.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7151 1.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3458 1.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4808 0.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8083 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8792 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2068 0.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9 10 2 0 0 0 0 - 10 6 1 0 0 0 0 - 12 13 2 0 0 0 0 - 31 32 2 0 0 0 0 - 30 31 1 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 30 1 0 0 0 0 - 34 35 1 0 0 0 0 - 33 36 1 0 0 0 0 - 35 37 2 0 0 0 0 - 36 38 2 0 0 0 0 - 37 38 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 11 1 0 0 0 0 - 40 41 2 0 0 0 0 - 39 40 1 0 0 0 0 - 41 42 1 0 0 0 0 - 42 43 2 0 0 0 0 - 43 39 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 16 17 1 0 0 0 0 - 45 46 2 0 0 0 0 - 44 45 1 0 0 0 0 - 46 47 1 0 0 0 0 - 47 48 2 0 0 0 0 - 48 44 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 16 1 0 0 0 0 - 17 18 2 0 0 0 0 - 4 5 2 0 0 0 0 - 50 51 1 0 0 0 0 - 49 50 2 0 0 0 0 - 51 52 1 0 0 0 0 - 52 53 2 0 0 0 0 - 53 49 1 0 0 0 0 - 5 1 1 0 0 0 0 - 54 55 2 0 0 0 0 - 55 56 1 0 0 0 0 - 56 57 2 0 0 0 0 - 57 58 1 0 0 0 0 - 58 59 2 0 0 0 0 - 59 54 1 0 0 0 0 - 7 8 2 0 0 0 0 - 60 57 1 0 0 0 0 - 6 7 1 0 0 0 0 - 61 55 1 0 0 0 0 - 22 23 2 0 0 0 0 - 62 61 2 0 0 0 0 - 62 60 1 0 0 0 0 - 21 22 1 0 0 0 0 - 23 24 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 21 1 0 0 0 0 - 25 26 1 0 0 0 0 - 64 65 1 0 0 0 0 - 63 64 2 0 0 0 0 - 65 66 1 0 0 0 0 - 66 67 2 0 0 0 0 - 67 63 1 0 0 0 0 - 24 27 1 0 0 0 0 - 26 28 2 0 0 0 0 - 27 29 2 0 0 0 0 - 28 29 1 0 0 0 0 - 8 9 1 0 0 0 0 - 69 70 1 0 0 0 0 - 68 69 1 0 0 0 0 - 70 71 1 0 0 0 0 - 71 72 2 0 0 0 0 - 72 68 1 0 0 0 0 -M END -> -t2b - -$$$$ - - ACD/Labs0406041849 - - 2 0 0 0 0 0 0 0 0 0 2 V2000 - 10.1215 -6.9205 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 18.1015 -6.1203 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 2 1 1 2 1 -M END -> -t2Hplus - -$$$$ - - -ISIS- 12100312072D - - 6 5 0 0 0 0 0 0 0 0999 V2000 - 6.7696 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4814 -5.4832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7694 -6.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0500 -5.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.0500 -4.6500 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 - 5.3375 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 1 0 0 0 0 - 2 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 3 1 2 0 0 0 0 - 6 4 1 0 0 0 0 -M ISO 1 5 13 -M END -> -t3.000 - -$$$$ - - -ISIS- 02270217272D - -159175 0 0 0 0 0 0 0 0999 V2000 - -1.2059 -2.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2405 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7176 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4570 -3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9501 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7981 -4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2737 -4.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2281 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5524 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7150 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6804 -2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6384 -2.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4639 -3.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8709 -3.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1227 -4.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1945 -4.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6927 -1.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4732 -2.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0166 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2684 -7.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3030 -6.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6551 -7.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5195 -8.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8876 -8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8606 -9.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2112 -9.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2906 -5.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4899 -6.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6566 -7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6220 -7.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5801 -7.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4055 -8.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8126 -8.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0644 -9.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1362 -9.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6344 -5.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4149 -6.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6150 -2.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5804 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5385 -2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3639 -3.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7710 -3.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0228 -4.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0946 -4.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5928 -0.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3733 -1.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6067 -6.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5721 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5302 -6.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3556 -7.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7627 -7.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0145 -8.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0863 -8.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5844 -5.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3649 -6.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7125 -9.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3042 -9.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5767 -11.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6113 -11.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3468 -11.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8278 -12.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1689 -13.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0971 -13.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5989 -10.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1816 -11.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6292 -12.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5625 -12.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2566 -12.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2220 -11.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1801 -12.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0055 -13.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4126 -13.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6644 -13.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7362 -13.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2344 -10.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0149 -11.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2375 -12.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3733 -11.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3387 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0 0 0 - 33 29 1 0 0 0 0 - 35 32 1 0 0 0 0 - 90 93 2 0 0 0 0 - 92 99 2 0 0 0 0 - 93 94 1 0 0 0 0 - 99 95 1 0 0 0 0 - 94 95 2 0 0 0 0 - 91 96 2 0 0 0 0 - 90 91 1 0 0 0 0 - 92 97 1 0 0 0 0 - 91 92 1 0 0 0 0 - 98 93 1 0 0 0 0 - 98 99 1 0 0 0 0 - 10 11 1 0 0 0 0 - 38 39 1 0 0 0 0 - 39 40 1 0 0 0 0 -100103 1 0 0 0 0 -102109 1 0 0 0 0 -103104 2 0 0 0 0 -109105 2 0 0 0 0 -104105 1 0 0 0 0 -101106 1 0 0 0 0 -100101 2 0 0 0 0 -102107 2 0 0 0 0 -101102 1 0 0 0 0 - 38 41 2 0 0 0 0 -108103 1 0 0 0 0 - 40 42 2 0 0 0 0 -108109 1 0 0 0 0 - 41 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 43 44 2 0 0 0 0 - 39 45 2 0 0 0 0 - 40 46 1 0 0 0 0 - 11 12 1 0 0 0 0 - 10 13 2 0 0 0 0 - 12 14 2 0 0 0 0 -110113 2 0 0 0 0 -112119 2 0 0 0 0 -113114 1 0 0 0 0 -119115 1 0 0 0 0 -114115 2 0 0 0 0 -111116 2 0 0 0 0 -110111 1 0 0 0 0 -112117 1 0 0 0 0 -111112 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 -118110 1 0 0 0 0 -118115 1 0 0 0 0 - 15 16 2 0 0 0 0 - 11 17 2 0 0 0 0 - 12 18 1 0 0 0 0 - 19 17 1 0 0 0 0 - 19 18 1 0 0 0 0 - 47 48 1 0 0 0 0 - 48 49 1 0 0 0 0 -120123 1 0 0 0 0 -122129 1 0 0 0 0 -123124 2 0 0 0 0 -129125 2 0 0 0 0 -124125 1 0 0 0 0 -121126 1 0 0 0 0 -120121 2 0 0 0 0 -122127 2 0 0 0 0 -121122 1 0 0 0 0 - 47 50 2 0 0 0 0 - 49 51 2 0 0 0 0 -128120 1 0 0 0 0 -128125 1 0 0 0 0 - 50 52 1 0 0 0 0 - 51 53 1 0 0 0 0 - 52 53 2 0 0 0 0 - 48 54 2 0 0 0 0 - 49 55 1 0 0 0 0 - 56 50 1 0 0 0 0 - 57 51 1 0 0 0 0 - 56 57 2 0 0 0 0 -130133 1 0 0 0 0 -132139 2 0 0 0 0 -133134 1 0 0 0 0 -139135 1 0 0 0 0 -134135 2 0 0 0 0 -131136 2 0 0 0 0 -130131 1 0 0 0 0 -132137 1 0 0 0 0 -131132 1 0 0 0 0 -138133 2 0 0 0 0 -138139 1 0 0 0 0 - 1 4 2 0 0 0 0 - 3 5 2 0 0 0 0 - 58 61 2 0 0 0 0 - 60 67 2 0 0 0 0 -140143 1 0 0 0 0 -142149 2 0 0 0 0 -143144 1 0 0 0 0 -149145 1 0 0 0 0 -144145 2 0 0 0 0 -141146 2 0 0 0 0 -140141 1 0 0 0 0 -142147 1 0 0 0 0 -141142 1 0 0 0 0 - 61 62 1 0 0 0 0 - 67 63 1 0 0 0 0 -148140 2 0 0 0 0 -148145 1 0 0 0 0 - 62 63 2 0 0 0 0 - 59 64 2 0 0 0 0 - 58 59 1 0 0 0 0 - 60 65 1 0 0 0 0 - 59 60 1 0 0 0 0 - 24 26 1 0 0 0 0 - 66 61 1 0 0 0 0 - 25 26 2 0 0 0 0 -150153 1 0 0 0 0 -152159 1 0 0 0 0 -153154 2 0 0 0 0 -159155 2 0 0 0 0 -154155 1 0 0 0 0 -151156 2 0 0 0 0 -150151 1 0 0 0 0 -152157 2 0 0 0 0 -151152 1 0 0 0 0 - 66 67 1 0 0 0 0 -158153 1 0 0 0 0 - 21 27 2 0 0 0 0 -158159 1 0 0 0 0 -M END -> -t3.001 - -$$$$ - - -ISIS- 11220218112D - - 8 9 0 0 0 0 0 0 0 0999 V2000 - 0.1792 1.1542 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1750 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2375 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2417 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2333 -0.9708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1708 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5707 1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9832 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 2 0 0 0 0 - 3 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 1 2 2 0 0 0 0 - 1 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 8 1 0 0 0 0 -M RAD 2 1 2 5 2 -M END -> -t3 - -$$$$ - - -ISIS- 01310515352D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.1834 -5.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3584 -5.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1016 -4.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7709 -4.3208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4359 -4.8076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.1542 -4.3917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7792 -3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 -M END -> -T30 - -$$$$ - - -ISIS- 01310515362D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - -4.2959 -8.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4709 -8.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2141 -8.1242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.8834 -7.6375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.5484 -8.1242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.2667 -7.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9042 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4208 -7.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 2 3 4 0 0 0 0 - 3 8 1 0 0 0 0 -M END -> -T31 - -$$$$ - - -ISIS- 01310515362D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.1584 -12.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3334 -12.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0766 -11.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7459 -11.0083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.4109 -11.4951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.1292 -11.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7542 -10.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 5 6 1 0 0 0 0 - 4 7 1 0 0 0 0 -M END -> -T32 - -$$$$ - - -ISIS- 01310515372D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -4.2084 -15.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3834 -15.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1266 -14.2242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.7959 -13.7375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4609 -14.2242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.1792 -13.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3333 -14.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 5 6 1 0 0 0 0 - 3 7 1 0 0 0 0 -M END -> -T33 - -$$$$ - - -ISIS- 01310515372D - - 9 10 0 0 0 0 0 0 0 0999 V2000 - -3.9687 -16.9481 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.9699 -17.7754 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.2551 -18.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5386 -17.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5415 -16.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2569 -16.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7672 -18.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7528 -16.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.2423 -17.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 7 2 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 9 7 4 0 0 0 0 -M END -> -T34 - -$$$$ - - -ISIS- 01310515382D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - -3.7521 -20.3731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.7532 -21.2004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.0384 -21.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3220 -21.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3248 -20.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0402 -19.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5506 -21.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5361 -20.1082 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -5.0256 -20.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9542 -19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 7 2 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 9 7 4 0 0 0 0 - 4 5 4 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -T35 - -$$$$ - - -ISIS- 01310515382D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - -3.6229 -23.8439 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.6240 -24.6713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.9092 -25.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1928 -24.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1956 -23.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9110 -23.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4214 -24.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4069 -23.5791 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -4.8964 -24.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8250 -22.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 7 2 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 9 7 4 0 0 0 0 - 4 5 4 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -T36 - -$$$$ - - -ISIS- 01310515402D - - 10 11 0 0 0 0 0 0 0 0999 V2000 - 4.8688 2.1353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.8676 1.3079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.5824 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2989 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2960 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5806 2.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0703 1.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0847 2.4001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5952 1.7371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6667 3.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 7 2 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 9 7 4 0 0 0 0 - 4 5 4 0 0 0 0 - 8 10 1 0 0 0 0 -M END -> -T37 - -$$$$ - - -ISIS- 01310515402D - - 9 10 0 0 0 0 0 0 0 0999 V2000 - 4.4604 -0.6231 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.4593 -1.4504 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1741 -1.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8905 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8877 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1723 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6619 -1.6943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6764 -0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1869 -1.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 7 2 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 4 0 0 0 0 - 8 9 4 0 0 0 0 - 9 7 4 0 0 0 0 -M END -> -T38 - -$$$$ - - -ISIS- 01310515412D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 4.8416 -3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6405 -3.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2933 -3.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4912 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3065 -4.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8590 -4.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6669 -5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6625 -4.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4458 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 4 6 4 0 0 0 0 - 1 2 4 0 0 0 0 - 5 7 4 0 0 0 0 - 6 7 4 0 0 0 0 - 1 4 4 0 0 0 0 - 4 8 2 0 0 0 0 - 8 9 1 0 0 0 0 -M END -> -T39 - -$$$$ - - -ISIS- 01010319572D - - 7 8 0 0 0 0 0 0 0 0999 V2000 - 0.0920 -1.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4467 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4025 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2822 -0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9712 -1.4463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1000 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 2 3 2 0 0 0 0 - 7 4 1 0 0 0 0 - 6 7 2 0 0 0 0 -M END -> -t4.000 - -$$$$ - - -ISIS- 11220218172D - - 9 14 0 0 0 0 0 0 0 0999 V2000 - 0.5402 -1.5208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 0.5391 -4.6648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2456 -6.2402 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9787 -4.6644 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9758 -1.5172 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2438 0.0420 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.1458 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4750 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7250 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 6 2 0 0 0 0 - 7 5 2 0 0 0 0 - 7 4 2 0 0 0 0 - 7 3 2 0 0 0 0 - 7 2 1 0 0 0 0 - 7 1 1 0 0 0 0 - 3 4 1 0 0 0 0 - 8 1 1 0 0 0 0 - 5 9 1 0 0 0 0 -M RAD 2 8 2 9 2 -M END -> -t4 - -$$$$ - - -ISIS- 01310515412D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 4.7213 -7.1257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1348 -7.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9603 -7.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3732 -7.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9546 -6.4074 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1305 -6.4118 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.5583 -5.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3625 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8958 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M END -> -T40 - -$$$$ - - -ISIS- 01310515422D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 4.9129 -10.0715 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.3265 -10.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1520 -10.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5649 -10.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1463 -9.3533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.3222 -9.3576 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 4.7500 -8.7375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.5542 -8.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0875 -10.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 4 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 2 6 1 7 -1 -M END -> -T41 - -$$$$ - - -ISIS- 02010513282D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 5.5629 -6.9632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9765 -7.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8019 -7.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2149 -6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7963 -6.2449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9722 -6.2493 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 5.4291 -5.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2041 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7375 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 4 0 0 0 0 - 5 8 1 0 0 0 0 - 1 9 1 0 0 0 0 -M CHG 2 6 1 7 -1 -M END -> -T42 - -$$$$ - - -ISIS- 01310515442D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 5.1963 -12.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6098 -13.3506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 6.4353 -13.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8482 -12.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4296 -11.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6055 -11.9201 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0333 -11.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3708 -12.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2667 -13.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 1 0 0 0 0 - 2 9 1 0 0 0 0 -M END -> -T43 - -$$$$ - - -ISIS- 01310515452D - - 9 9 0 0 0 0 0 0 0 0999 V2000 - 4.7546 -16.3215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1682 -17.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9936 -17.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4066 -16.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9880 -15.6033 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1639 -15.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7667 -14.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9292 -16.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3958 -14.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 1 8 1 0 0 0 0 - 5 9 1 0 0 0 0 -M END -> -T44 - -$$$$ - - -ISIS- 01310515452D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 4.6296 -19.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0432 -19.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8686 -19.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2816 -19.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8630 -18.4991 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.0389 -18.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 -17.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2708 -17.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 6 7 2 0 0 0 0 - 3 4 4 0 0 0 0 - 5 8 1 0 0 0 0 -M END -> -T45 - -$$$$ - - -ISIS- 01310515462D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 4.3171 -21.4590 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7307 -22.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5561 -22.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9691 -21.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5505 -20.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7264 -20.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4917 -21.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7917 -21.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 4 0 0 0 0 - 2 3 4 0 0 0 0 - 5 6 4 0 0 0 0 - 6 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 1 7 1 0 0 0 0 - 3 4 4 0 0 0 0 - 4 8 2 0 0 0 0 -M END -> -T46 - -$$$$ - - -ISIS- 01310515462D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 4.2561 -24.1287 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9152 -24.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5920 -24.1529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.3501 -23.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5260 -23.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3042 -24.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5375 -24.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -T47 - -$$$$ - - -ISIS- 01310515472D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - 4.0270 -26.2495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.6861 -26.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3629 -26.2738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1209 -25.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2969 -25.4712 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0750 -26.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3083 -26.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 4 0 0 0 0 - 3 4 4 0 0 0 0 - 4 5 4 0 0 0 0 - 5 1 4 0 0 0 0 - 1 2 4 0 0 0 0 - 3 6 1 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -T48 - -$$$$ - - -ISIS- 01020308412D - - 11 12 0 0 0 0 0 0 0 0999 V2000 - 1.5567 -0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5221 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4801 -0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3056 -1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7126 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9644 -2.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0071 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5344 1.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3149 0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6458 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3667 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 6 2 0 0 0 0 - 1 2 2 0 0 0 0 - 5 7 2 0 0 0 0 - 6 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 9 2 0 0 0 0 - 3 5 1 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 7 11 1 0 0 0 0 -M END -> -t5.000 - -$$$$ - - -ISIS- 11260212442D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 2.6672 -1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6047 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6036 -3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6661 -3.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2042 -2.6491 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9141 -3.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9766 -3.5734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.9901 -1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9276 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3833 -2.6496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5281 -0.8249 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.2500 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5500 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7250 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4958 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 6 2 0 0 0 0 - 5 10 1 0 0 0 0 - 2 3 2 0 0 0 0 - 8 11 2 0 0 0 0 - 6 7 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 11 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 15 1 0 0 0 0 -M CHG 1 11 1 -M RAD 2 7 2 13 2 -M END -> -t5 - -$$$$ - - -ISIS- 01230312192D - - 15 15 0 0 0 0 0 0 0 0999 V2000 - 4.0380 -5.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9755 -5.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9744 -7.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0369 -7.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5750 -6.5074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2849 -7.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3474 -7.4317 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.3609 -5.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2984 -5.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7541 -6.5079 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8989 -4.6832 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.6208 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9208 -4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0958 -6.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8666 -8.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 6 2 0 0 0 0 - 5 10 1 0 0 0 0 - 2 3 2 0 0 0 0 - 8 11 2 0 0 0 0 - 6 7 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 11 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 7 15 1 0 0 0 0 -M CHG 1 11 1 -M END -> -t5a - -$$$$ - - -ISIS- 01020308452D - - 9 10 0 0 0 0 0 0 0 0999 V2000 - -0.7850 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1804 -5.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1385 -5.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0361 -6.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3710 -6.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3772 -7.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6946 -7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1927 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9732 -4.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 6 2 0 0 0 0 - 1 2 2 0 0 0 0 - 5 7 2 0 0 0 0 - 6 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 8 1 0 0 0 0 - 3 9 2 0 0 0 0 - 1 7 1 0 0 0 0 -M END -> -t6.000 - -$$$$ - - -ISIS- 11260213122D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 6.0172 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0203 -2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0500 -1.0866 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7599 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8224 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8359 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7734 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2292 -1.0871 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 2 0 0 0 0 - 3 1 2 0 0 0 0 - 4 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 4 2 0 0 0 0 - 3 8 1 0 0 0 0 - 1 2 1 0 0 0 0 -M RAD 2 5 2 6 2 -M END -> -t6 - -$$$$ - - -ISIS- 01020308472D - - 13 14 0 0 0 0 0 0 0 0999 V2000 - 8.3676 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0778 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8177 -9.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8527 -9.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1394 -8.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3928 -7.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7317 -6.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6971 -5.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6551 -6.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8876 -7.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2112 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7094 -4.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4899 -5.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 3 4 2 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 7 6 1 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 11 1 0 0 0 0 - 5 6 2 0 0 0 0 - 8 12 1 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 2 0 0 0 0 -M END -> -t7.000 - -$$$$ - - -ISIS- 12020212252D - - 13 15 0 0 0 0 0 0 0 0999 V2000 - 2.3001 -0.7992 0.0000 S 0 0 0 0 0 5 0 0 0 0 0 0 - 1.6901 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6674 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6499 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6619 -1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1642 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2360 -1.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2674 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1779 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8123 -0.8014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1774 -1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1988 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3624 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 7 1 0 0 0 0 - 7 4 2 0 0 0 0 - 1 2 2 0 0 0 0 - 3 8 2 0 0 0 0 - 3 4 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 11 6 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 12 10 1 0 0 0 0 - 1 13 1 0 0 0 0 -M RAD 2 10 3 13 3 -M END -> -t7 - -$$$$ - - -ISIS- 12190211062D - - 13 16 0 0 0 0 0 0 0 0999 V2000 - 7.0168 -1.7825 0.0000 S 0 0 0 0 0 5 0 0 0 0 0 0 - 5.7401 -0.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7174 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6999 -2.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7119 -2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8858 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8140 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7826 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8721 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8044 -1.8139 0.0000 S 0 0 0 0 0 5 0 0 0 0 0 0 - 1.8726 -2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8512 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3000 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6 7 1 0 0 0 0 - 7 4 2 0 0 0 0 - 1 2 2 0 0 0 0 - 3 8 2 0 0 0 0 - 3 4 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 6 1 0 0 0 0 - 11 6 2 0 0 0 0 - 4 5 1 0 0 0 0 - 5 1 2 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 9 12 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 10 3 0 0 0 0 - 13 1 1 0 0 0 0 -M END -> -t7a - -$$$$ - - -ISIS- 01020308492D - - 8 9 0 0 0 0 0 0 0 0999 V2000 - -0.5092 -1.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3625 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0458 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0249 0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3634 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9000 0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7609 0.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 3 1 0 0 0 0 - 2 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 6 1 0 0 0 0 -M END -> -t8.000 - -$$$$ - - -ISIS- 12030218172D - - 16 16 0 0 0 0 0 0 0 0999 V2000 - -1.2542 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1917 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7250 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2542 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3167 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3125 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7208 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5583 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7167 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8292 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3750 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9042 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9667 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0375 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9583 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2333 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7 9 1 0 0 0 0 - 9 8 2 0 0 0 0 - 4 5 1 0 0 0 0 - 8 10 1 0 0 0 0 - 2 3 2 0 0 0 0 - 6 11 1 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 2 0 0 0 0 - 1 2 1 0 0 0 0 - 12 13 1 0 0 0 0 - 4 7 2 0 0 0 0 - 9 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 14 15 2 0 0 0 0 - 6 8 1 0 0 0 0 - 15 16 1 0 0 0 0 -M RAD 4 1 2 10 2 13 2 16 2 -M END -> -t8 - -$$$$ - - -ISIS- 12190212262D - - 30 30 0 0 0 0 0 0 0 0999 V2000 - 1.3958 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4583 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3750 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9042 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9667 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9625 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3708 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2916 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3667 -2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5625 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6083 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3917 -0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0125 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6125 -3.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6917 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4167 -3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5417 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0708 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1333 -4.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.6625 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0125 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9292 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5417 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8458 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6625 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7292 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0375 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5083 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2333 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7063 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14 15 1 0 0 0 0 - 6 8 1 0 0 0 0 - 15 16 2 0 0 0 0 - 10 17 1 0 0 0 0 - 7 9 1 0 0 0 0 - 17 18 2 0 0 0 0 - 9 8 1 0 0 0 0 - 18 19 1 0 0 0 0 - 4 5 1 0 0 0 0 - 19 20 1 0 0 0 0 - 8 10 2 0 0 0 0 - 20 21 2 0 0 0 0 - 2 3 2 0 0 0 0 - 21 22 1 0 0 0 0 - 6 11 1 0 0 0 0 - 21 23 1 0 0 0 0 - 5 6 2 0 0 0 0 - 22 24 1 0 0 0 0 - 11 12 2 0 0 0 0 - 19 25 1 0 0 0 0 - 1 2 1 0 0 0 0 - 25 26 2 0 0 0 0 - 12 13 1 0 0 0 0 - 26 27 1 0 0 0 0 - 4 7 2 0 0 0 0 - 26 28 1 0 0 0 0 - 9 14 2 0 0 0 0 - 28 29 1 0 0 0 0 - 3 4 1 0 0 0 0 - 19 30 1 1 0 0 0 -M RAD 2 1 2 13 2 -M END -> -t8a - -$$$$ - - -ISIS- 01020308512D - - 8 9 0 0 0 0 0 0 0 0999 V2000 - 9.7916 0.8698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4338 -0.1352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2811 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1626 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8547 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7000 1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2333 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5609 0.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 1 1 0 0 0 0 - 2 3 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 4 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 6 1 0 0 0 0 -M END -> -t9.000 - -$$$$ - - -ISIS- 12040215162D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 1.3042 -1.7792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8000 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7042 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0125 -4.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -1.7250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7292 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6667 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3500 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8500 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 3 2 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 1 1 0 0 0 0 -M CHG 1 1 1 -M RAD 2 4 2 9 2 -M END -> -t9 - -$$$$ - - -ISIS- 01230316472D - - 9 8 0 0 0 0 0 0 0 0999 V2000 - 2.0334 -4.2959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.5292 -4.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4334 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7417 -6.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.9958 -2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0000 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3959 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0792 -9.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1208 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 3 2 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 8 1 0 0 0 0 - 9 1 1 0 0 0 0 -M CHG 1 1 1 -M END -> -t9a - -$$$$ -Taniline.mol - ChemDraw03110012412D - - 7 7 0 0 0 0 0 0 0 0999 V2000 - -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0717 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 - 2 3 1 0 - 3 4 2 0 - 4 5 1 0 - 5 6 2 0 - 6 1 1 0 - 5 7 1 0 -M END -> -Taniline - -$$$$ -tau-1.mol #1. - ACD/Labs1004001326 - - 12 12 0 0 0 0 0 0 0 0 1 - 11.3725 -9.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8088 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3725 -12.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6220 -10.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0286 -8.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0286 -13.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9659 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3725 -4.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1528 -6.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9659 -14.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1528 -14.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3725 -17.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 3 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 -M END -> -tau-1 - -$$$$ - - -ISIS- 12260117472D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.2267 -1.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.6630 -2.5079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.2267 -3.9145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -0.0716 0.0000 O 1 0 0 0 0 0 0 0 0 0 0 0 - 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 4 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 3 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 10 1 0 0 0 0 -M ISO 1 5 17 -M END -> -tau-1i - -$$$$ - - ACD/Labs0107041804 - - 10 9 0 0 0 0 0 0 0 0 1 V2000 - 8.5065 -15.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5065 -17.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4901 -18.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1085 -15.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1085 -17.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8063 -18.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7760 -19.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5065 -19.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1740 -21.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7760 -21.9311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 3 2 0 0 0 0 - 8 9 1 0 0 0 0 - 7 10 1 0 0 0 0 -M END -> -taut-alt - -$$$$ - - ACD/Labs0107041819 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 17.8857 -17.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8857 -19.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8694 -20.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4878 -17.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4878 -19.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1855 -20.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1553 -21.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8857 -21.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5532 -23.6214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 21.1553 -23.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5659 -19.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0293 -20.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 3 2 0 0 0 0 - 8 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 11 5 1 0 0 0 0 - 12 8 1 0 0 0 0 -M CHG 1 9 -1 -M END -> -taut-altq - -$$$$ - - -ISIS- 01080411172D - - 44 40 0 0 0 0 0 0 0 0999 V2000 - -2.1643 1.6484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1643 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1806 -1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4378 1.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4378 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1355 -1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1053 -2.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1643 -2.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4968 -4.9047 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.1053 -5.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5159 -0.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0207 -2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9774 2.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9774 0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9611 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5795 2.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5795 0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2772 -1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2470 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9774 -2.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6449 -4.4214 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.2470 -4.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1210 -1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5101 -7.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5101 -9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5264 -11.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0920 -7.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0920 -9.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2103 -11.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7595 -12.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5101 -12.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8426 -14.3964 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 0.7595 -14.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1701 -10.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2940 -7.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2940 -9.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2777 -10.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8961 -7.1141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8961 -9.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5938 -10.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5636 -11.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2940 -11.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9615 -13.6672 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.5636 -13.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20 15 2 0 0 0 0 - 20 21 1 0 0 0 0 - 19 22 1 0 0 0 0 - 23 20 1 0 0 0 0 - 8 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 11 5 1 0 0 0 0 - 12 8 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 2 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 28 27 2 0 0 0 0 - 29 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 30 29 2 0 0 0 0 - 31 26 2 0 0 0 0 - 31 32 1 0 0 0 0 - 30 33 1 0 0 0 0 - 34 28 1 0 0 0 0 - 6 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 3 2 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 15 18 1 0 0 0 0 - 19 18 2 0 0 0 0 - 36 35 2 0 0 0 0 - 37 36 1 0 0 0 0 - 39 38 2 0 0 0 0 - 40 39 1 0 0 0 0 - 37 40 1 0 0 0 0 - 41 40 2 0 0 0 0 - 42 37 2 0 0 0 0 - 42 43 1 0 0 0 0 - 41 44 1 0 0 0 0 -M CHG 4 9 -1 21 -1 32 -1 43 -1 -M END -> -taut-altq4 - -$$$$ - - -ISIS- 03260211142D - - 10 10 0 0 0 0 0 0 0 0999 V2000 - -3.4054 0.0061 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.4191 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6398 -1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8577 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8471 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6309 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6342 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1964 -1.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0854 -1.3422 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -2.6435 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 1 2 1 0 0 0 0 - 6 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 2 0 0 0 0 - 4 9 1 0 0 0 0 - 4 5 1 0 0 0 0 - 3 10 1 0 0 0 0 -M CHG 2 1 1 9 -1 -M END -> -taut-charge - -$$$$ - - -ISIS- 01140310032D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 2.2194 -5.8208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.2182 -6.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1372 -7.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0620 -6.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0591 -5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1354 -5.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9750 -7.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2971 -7.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 1 1 0 0 0 0 - 1 2 2 0 0 0 0 - 4 7 1 0 0 0 0 - 3 4 2 0 0 0 0 - 2 8 1 0 0 0 0 -M CHG 1 1 1 -M END -> -taut-charge2 - -$$$$ - - -ISIS- 11170314493D - - 21 23 0 0 0 0 0 0 0 0999 V2000 - 1.3139 -10.9485 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6018 -10.2539 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4952 -10.0422 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1588 -9.5442 0.4542 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5333 -9.1676 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2195 -10.5023 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0928 -9.3118 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6623 -8.8782 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2930 -8.7775 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9810 -10.0992 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2219 -10.1533 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4373 -8.1633 0.4625 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.0164 -9.2448 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1561 -10.1587 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5688 -10.8402 1.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5329 -9.5508 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4297 -10.8438 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9079 -10.2308 1.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9195 -11.4917 1.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7017 -10.4578 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7304 -11.2369 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 8 2 0 0 0 0 - 6 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 10 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 2 0 0 0 0 - 15 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 19 1 0 0 0 0 - 18 20 2 0 0 0 0 - 19 21 2 0 0 0 0 - 20 21 1 0 0 0 0 -M CHG 1 12 -1 -M END -> -taut-feature - -$$$$ - - -ISIS- 11260316582D - - 38 37 0 0 0 0 0 0 0 0999 V2000 - -2.4417 1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7208 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8958 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5333 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6833 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1417 -0.0708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 1.1458 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 0.8042 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3933 1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2708 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5042 -2.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -1.9083 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9125 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6583 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5083 -1.3917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -3.3292 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6625 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4833 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4125 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5667 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8667 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5792 -2.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5792 -4.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5542 -8.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9583 -9.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9625 -10.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7083 -11.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5583 -7.2333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -3.3792 -8.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7125 -11.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5333 -11.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4625 -8.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6167 -10.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8167 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8167 -10.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5292 -8.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5292 -10.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19 12 1 0 0 0 0 - 3 9 1 0 0 0 0 - 20 13 1 0 0 0 0 - 2 4 2 0 0 0 0 - 19 21 1 0 0 0 0 - 5 10 1 0 0 0 0 - 22 21 2 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 3 5 2 0 0 0 0 - 22 24 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 25 26 1 0 0 0 0 - 12 13 2 0 0 0 0 - 26 27 2 0 0 0 0 - 5 6 1 0 0 0 0 - 27 28 1 0 0 0 0 - 13 14 1 0 0 0 0 - 25 29 1 0 0 0 0 - 25 30 2 0 0 0 0 - 11 15 1 0 0 0 0 - 28 31 1 0 0 0 0 - 6 7 1 0 0 0 0 - 28 32 2 0 0 0 0 - 11 16 2 0 0 0 0 - 33 26 1 0 0 0 0 - 2 3 1 0 0 0 0 - 34 27 1 0 0 0 0 - 14 17 1 0 0 0 0 - 33 35 1 0 0 0 0 - 6 8 2 0 0 0 0 - 36 35 2 0 0 0 0 - 34 36 1 0 0 0 0 - 14 18 2 0 0 0 0 - 35 37 1 0 0 0 0 - 36 38 1 0 0 0 0 -M CHG 5 6 1 7 -1 11 1 15 -1 29 -1 -M END -> -Taut-forbid - -$$$$ - - -ISIS- 12230318223D - - 52 58 0 0 0 0 0 0 0 0999 V2000 - -1.3605 -1.5465 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8327 -1.0837 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0545 -0.0473 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7538 -1.6097 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1155 0.0584 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5384 -0.9027 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3500 -2.5292 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0750 -2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0784 -1.7785 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4881 -1.4041 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4911 -1.7466 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5104 -0.3437 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1272 -0.8910 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5202 -0.0341 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4128 -4.3825 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2507 -3.7336 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7773 -5.3787 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1296 -4.3370 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8329 -5.3444 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9163 -3.7103 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0316 -4.1303 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2819 -5.1601 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9378 -3.5790 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3452 -5.2366 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7416 -4.2641 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3546 -3.6498 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3187 -1.7123 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7782 -1.2698 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5338 -0.2385 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8689 -1.8159 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4708 -0.1560 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0690 -1.1262 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0583 -2.8458 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4333 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0868 -1.7994 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7286 -1.2025 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5840 -1.8284 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0659 -0.1969 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4461 -1.2011 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1221 -0.2023 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5916 -4.5659 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6295 -4.3554 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4772 -5.6212 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1508 -5.2853 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4389 -6.0575 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9830 -3.8770 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6236 -4.2373 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3194 -5.2525 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7477 -3.6390 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2535 -5.2729 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9089 -4.2808 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3223 -3.8177 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22 24 2 0 0 0 0 - 23 25 2 0 0 0 0 - 24 25 1 0 0 0 0 - 21 26 2 0 0 0 0 - 7 26 1 0 0 0 0 - 10 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 14 2 0 0 0 0 - 8 9 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 31 32 2 0 0 0 0 - 7 1 1 0 0 0 0 - 33 27 1 0 0 0 0 - 33 34 2 0 0 0 0 - 7 8 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 16 18 2 0 0 0 0 - 35 36 2 0 0 0 0 - 36 37 1 0 0 0 0 - 36 38 1 0 0 0 0 - 37 39 2 0 0 0 0 - 38 40 2 0 0 0 0 - 39 40 1 0 0 0 0 - 34 35 1 0 0 0 0 - 17 19 2 0 0 0 0 - 18 19 1 0 0 0 0 - 15 20 2 0 0 0 0 - 8 20 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 1 0 0 0 0 - 41 42 2 0 0 0 0 - 41 43 1 0 0 0 0 - 42 44 1 0 0 0 0 - 43 45 1 0 0 0 0 - 44 45 2 0 0 0 0 - 41 46 1 0 0 0 0 - 34 46 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 47 48 1 0 0 0 0 - 47 49 1 0 0 0 0 - 48 50 2 0 0 0 0 - 49 51 2 0 0 0 0 - 50 51 1 0 0 0 0 - 47 52 2 0 0 0 0 - 33 52 1 0 0 0 0 -M END -> -taut-nontaut-SB - -$$$$ - - -ISIS- 06070414112D - - 10 8 0 0 0 0 0 0 0 0999 V2000 - 1.4420 -2.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9378 -1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3877 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9916 -1.7559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4954 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3128 -2.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8086 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2586 -0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8624 -1.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3662 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 2 4 2 0 0 0 0 - 7 9 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 10 1 0 0 0 0 -M END -> -taut-pept - -$$$$ - - -ISIS- 03150214302D - -162171 0 0 0 0 0 0 0 0999 V2000 - 7.6736 -23.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6724 -24.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5914 -25.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5162 -24.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5133 -23.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5896 -23.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5861 -22.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5045 -21.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6642 -21.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4264 -22.2436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5901 -26.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6694 -27.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5097 -27.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4277 -24.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4266 -25.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3456 -25.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2703 -25.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2675 -24.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3438 -23.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3403 -22.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2586 -22.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4184 -22.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1805 -22.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3443 -26.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4235 -27.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2638 -27.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -4.4306 -24.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4318 -25.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5128 -25.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5880 -25.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5909 -24.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5146 -23.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5181 -22.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5997 -22.0863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -4.4400 -22.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5140 -26.8735 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -5.3529 -25.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7361 -24.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7349 -25.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6539 -26.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5787 -25.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5758 -24.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6521 -23.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6486 -22.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5670 -22.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7267 -22.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6526 -27.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1862 -26.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2517 -17.5279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2406 -17.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2518 -18.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2746 -19.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8890 -18.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5992 -17.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6003 -18.9362 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1 0 0 0 0 - 25 28 1 0 0 0 0 - 25 29 1 0 0 0 0 - 26 30 1 0 0 0 0 - 26 29 2 0 0 0 0 - 27 31 2 0 0 0 0 - 28 32 1 0 0 0 0 - 29 33 1 0 0 0 0 - 30 34 2 0 0 0 0 - 31 34 1 0 0 0 0 - 32 35 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 37 2 0 0 0 0 - 36 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 38 40 1 0 0 0 0 - 39 41 2 0 0 0 0 - 40 42 2 0 0 0 0 - 41 42 1 0 0 0 0 -M CHG 2 15 -1 33 -1 -M END -> -taut-test2 - -$$$$ - - ACD/Labs0602041310 - - 26 25 0 0 0 0 0 0 0 0 2 V2000 - 4.3187 -4.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8355 -4.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6206 -6.0467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2142 -7.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8543 -8.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3376 -7.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5524 -6.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9588 -5.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7914 -3.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5682 -8.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8656 -5.0159 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9028 -3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9028 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8656 -8.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7913 -5.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7541 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6798 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6426 -8.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0448 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5616 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9214 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.3279 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5427 -6.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0260 -6.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6661 -5.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2597 -4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 8 1 2 0 0 0 0 - 9 2 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 11 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 2 0 0 0 0 - 24 23 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 26 19 2 0 0 0 0 -M CHG 1 11 1 -M END -> -taut-type-HardRemH - -$$$$ - - ACD/Labs0709041311 - - 18 16 0 0 0 0 0 0 0 0 2 V2000 - 6.1203 -5.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -6.9205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -8.5210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -4.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -4.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -9.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -15.4415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -13.0408 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.4503 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -15.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -18.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -17.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -17.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -20.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 2 0 0 0 0 - 10 7 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 10 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 14 1 0 0 0 0 - 18 17 2 0 0 0 0 -M CHG 2 2 1 10 1 -M END -> -taut - -$$$$ - - ACD/Labs1026041522 - - 11 8 0 0 0 0 0 0 0 0 2 V2000 - 7.7208 -5.5905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -7.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1103 -5.5905 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9800 -3.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -5.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -8.7915 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0420 -3.9900 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 2 0 0 0 0 - 7 6 1 0 0 0 0 - 7 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 8 1 0 0 0 0 -M CHG 1 11 1 -M END -> -TautNonTautProton - -$$$$ - - ACD/Labs0409041700 - - 15 13 0 0 0 0 0 0 0 0 3 V2000 - 10.1215 -8.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -7.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0520 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -7.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -5.8610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -7.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0107 -14.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8109 -12.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4809 -10.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9412 -11.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8804 -14.7653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5517 -15.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9092 -8.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5 4 3 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 6 1 0 0 0 0 - 9 10 1 1 0 0 0 - 11 10 1 0 0 0 0 - 12 10 1 0 0 0 0 - 13 9 2 0 0 0 0 - 14 9 1 0 0 0 0 - 15 11 1 0 0 0 0 -M ISO 3 1 3 2 2 15 3 -M CHG 1 4 1 -M END -> -tb - -$$$$ - - - - 35 40 0 0 0 0 0 0 0 0999 V2000 - -3.3625 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3625 -2.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -2.6505 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9385 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6505 -0.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.2228 -0.8979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.5095 -1.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.2292 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5167 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2292 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5292 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1833 -0.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.1792 -0.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.7708 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7708 0.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.9875 0.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.9833 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.5542 1.2875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.5542 0.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2625 1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.9625 1.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.2625 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2667 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2625 0.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5167 0.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0875 0.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4292 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9417 -1.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.9417 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1792 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6375 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6583 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1000 -2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9542 2.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12 16 1 0 0 0 0 - 7 9 1 0 0 0 0 - 16 17 1 0 0 0 0 - 1 5 1 0 0 0 0 - 17 18 1 0 0 0 0 - 4 8 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 15 1 0 0 0 0 - 2 3 1 0 0 0 0 - 18 20 1 0 0 0 0 - 8 9 1 0 0 0 0 - 20 21 1 0 0 0 0 - 3 4 1 0 0 0 0 - 21 22 1 0 0 0 0 - 6 10 1 0 0 0 0 - 22 23 1 0 0 0 0 - 10 11 1 0 0 0 0 - 23 24 1 0 0 0 0 - 18 24 1 6 0 0 0 - 4 29 1 0 0 0 0 - 21 25 1 0 0 0 0 - 1 2 1 0 0 0 0 - 25 26 1 0 0 0 0 - 11 12 1 0 0 0 0 - 25 27 1 0 0 0 0 - 29 6 1 0 0 0 0 - 17 28 1 0 0 0 0 - 12 13 1 0 0 0 0 - 5 29 1 0 0 0 0 - 29 30 1 0 0 0 0 - 13 14 1 0 0 0 0 - 12 31 1 0 0 0 0 - 6 7 1 0 0 0 0 - 22 32 1 0 0 0 0 - 14 15 1 0 0 0 0 - 5 33 1 1 0 0 0 - 7 13 1 0 0 0 0 - 2 34 1 1 0 0 0 - 15 16 1 0 0 0 0 - 22 35 1 0 0 0 0 -M END - -> -tcmsample - -$$$$ - - ACD/Labs0409041639 - - 14 10 0 0 0 0 0 0 0 0 3 V2000 - 8.7915 -13.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5918 -10.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2618 -9.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7220 -10.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -13.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3325 -14.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -8.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -7.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4615 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -11.2036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0720 -12.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -7.4503 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 6.9205 -5.8610 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 1 1 0 0 0 0 - 8 7 1 1 0 0 0 - 9 8 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 2 0 0 0 0 - 12 7 1 0 0 0 0 -M CHG 2 13 1 14 1 -M ISO 1 14 2 -M END -> -te - -$$$$ - - ACD/Labs0428051533 - - 7 6 0 0 0 0 0 0 0 0 1 V2000 - 10.1215 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 1 0 0 0 - 6 4 1 0 0 0 0 - 7 6 1 0 0 0 0 -M END -> -TechSamp - -$$$$ -structure only; - ACD/Labs1107031108 -x29297-049; G King; 75 volts cone; J Little; Nov 2003 - 52 56 0 0 0 0 0 0 0 0 1 V2000 - 9.4614 -4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9131 -1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5442 -2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1994 -2.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1167 -4.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7477 -5.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2579 -1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3406 -0.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8889 -2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6027 -1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2337 -2.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9474 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1510 -3.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0915 -4.8909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2396 -13.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1169 -15.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7303 -15.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4663 -14.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9756 -12.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5890 -13.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6262 -12.8683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3943 -8.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6267 -10.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9296 -8.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3943 -11.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6972 -10.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9296 -11.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0915 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3239 -8.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6267 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0915 -10.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7886 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0210 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3239 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7886 -8.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3809 -15.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2582 -17.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7675 -15.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0315 -16.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4181 -15.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6820 -16.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5408 -13.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5594 -17.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1727 -18.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8233 -18.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2100 -18.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5785 -2.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2922 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4957 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4480 -11.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2980 -6.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7573 -20.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 1 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 3 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 1 1 0 0 0 0 - 17 16 1 0 0 0 0 - 15 16 2 0 0 0 0 - 18 17 2 0 0 0 0 - 19 15 1 0 0 0 0 - 20 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 15 1 0 0 0 0 - 24 22 2 0 0 0 0 - 25 23 2 0 0 0 0 - 26 24 1 0 0 0 0 - 27 25 1 0 0 0 0 - 27 26 2 0 0 0 0 - 30 28 1 0 0 0 0 - 31 29 1 0 0 0 0 - 22 30 1 0 0 0 0 - 23 31 1 0 0 0 0 - 23 22 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 32 2 0 0 0 0 - 35 33 2 0 0 0 0 - 28 34 1 0 0 0 0 - 29 35 1 0 0 0 0 - 29 28 2 0 0 0 0 - 21 25 1 0 0 0 0 - 14 34 1 0 0 0 0 - 36 16 1 0 0 0 0 - 37 36 2 0 0 0 0 - 38 36 1 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 40 1 0 0 0 0 - 43 41 1 0 0 0 0 - 44 43 2 0 0 0 0 - 45 43 1 0 0 0 0 - 46 45 2 0 0 0 0 - 47 12 1 0 0 0 0 - 48 47 2 0 0 0 0 - 49 47 1 0 0 0 0 - 50 31 2 0 0 0 0 - 51 30 2 0 0 0 0 - 52 45 1 0 0 0 0 -M END -> -temp1 - -$$$$ - - ACD/Labs0310041752 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -19.4315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -19.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -19.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -19.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -19.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 -M CHG 1 2 1 -M END -> -test-alt - -$$$$ - - -ISIS- 09110216372D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -1.8167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7542 -1.4667 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 - -0.0042 -0.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 -M END -> -test-H - -$$$$ - - -ISIS- 10160314532D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -2.8255 -17.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 -17.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1918 -21.5495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1535 -21.2328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.6205 -23.3735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.1535 -19.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3565 -19.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5065 -25.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0412 -18.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0515 -17.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0895 -27.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6338 -27.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4225 -19.1428 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 1 0 0 0 0 - 13 9 1 0 0 0 0 -M ISO 1 13 2 -M END -> -test-iso.000 - -$$$$ - - -ISIS- 10160314522D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -2.8255 -17.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 -17.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1918 -21.5495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.1535 -21.2328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.6205 -23.3735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.1535 -19.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3565 -19.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5065 -25.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0412 -18.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0515 -17.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0895 -27.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6338 -27.0595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4225 -19.1428 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 1 0 0 0 - 3 5 1 1 0 0 0 - 4 3 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 3 1 0 0 0 0 - 8 5 1 0 0 0 0 - 2 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 1 6 2 0 0 0 0 - 10 6 1 0 0 0 0 - 11 8 2 0 0 0 0 - 12 8 1 0 0 0 0 - 13 9 1 0 0 0 0 -M ISO 1 13 2 -M END -> -test-iso - -$$$$ - - -ISIS- 10170310062D - - 28 28 0 0 0 0 0 0 0 0999 V2000 - -2.3880 -17.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5527 -17.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6293 -21.2078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.7160 -20.8911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.0580 -23.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.7160 -18.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7940 -19.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9440 -25.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4787 -18.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3860 -17.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3480 -26.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0713 -26.7178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8600 -18.8011 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 6.2958 -21.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.5333 -21.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.3667 -24.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.3167 -20.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0958 -22.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1375 -21.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2042 -23.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5375 -23.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1625 -25.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7833 -22.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.4375 -21.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8458 -23.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6625 -21.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9417 -25.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7833 -24.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 14 1 1 0 0 0 - 4 5 1 6 0 0 0 - 4 15 1 1 0 0 0 - 3 5 1 6 0 0 0 - 5 16 1 6 0 0 0 - 4 3 1 0 0 0 0 - 17 15 1 0 0 0 0 - 6 4 1 0 0 0 0 - 15 18 1 0 0 0 0 - 7 3 1 0 0 0 0 - 19 14 1 0 0 0 0 - 5 8 1 1 0 0 0 - 20 14 1 0 0 0 0 - 2 7 2 0 0 0 0 - 21 16 1 0 0 0 0 - 9 7 1 0 0 0 0 - 22 16 1 0 0 0 0 - 1 6 2 0 0 0 0 - 23 18 2 0 0 0 0 - 10 6 1 0 0 0 0 - 23 24 1 0 0 0 0 - 11 8 2 0 0 0 0 - 20 25 2 0 0 0 0 - 12 8 1 0 0 0 0 - 25 26 1 0 0 0 0 - 13 9 1 0 0 0 0 - 22 27 2 0 0 0 0 - 28 27 1 0 0 0 0 -M ISO 1 13 2 -M END -> -test-iso3 - -$$$$ - - ACD/Labs0123041222 - - 8 5 0 0 0 0 0 0 0 0 2 V2000 - 5.8610 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -5.5905 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.2505 -3.7308 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.9913 -7.7208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.1115 -7.4503 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3808 -8.7803 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 6 3 1 0 0 0 0 -M CHG 5 4 1 5 -1 6 -1 7 1 8 1 -M END -> -test-merged - -$$$$ - - ACD/Labs0310041639 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 3.9900 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -5.3200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7308 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -5.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -7.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -4.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -4.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 1 0 0 0 0 -M CHG 1 2 1 -M END -> -test-mov2H - -$$$$ - - ACD/Labs0311041642 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 12.2581 -9.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6350 -7.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0118 -9.2015 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 14.6350 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2581 -11.9461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6350 -13.3183 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8813 -7.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8813 -5.0847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.5044 -9.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0118 -3.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3887 -5.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 1 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 4 2 0 0 0 0 - 11 10 1 0 0 0 0 -M CHG 3 3 -1 6 -1 8 -1 -M END -> -test-NO - -$$$$ - - -ISIS- 07190515372D - - 18 17 0 0 0 0 0 0 0 0999 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7500 -5.8250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 1 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 12 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 14 15 1 0 0 0 0 - 7 8 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 6 9 1 0 0 0 0 - 16 18 1 0 0 0 0 -A 7 -CDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 3 14 2 15 1 16 3 -M ISO 1 8 1 -M END -> -test-sdf1 - -$$$$ - - -ISIS- 07190516022D - - 18 17 0 0 0 0 0 0 0 0999 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7500 -5.8250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 9 10 1 0 0 0 0 - 1 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 1 2 1 0 0 0 0 - 12 13 1 0 0 0 0 - 6 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 14 15 1 0 0 0 0 - 7 8 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 6 9 1 0 0 0 0 - 16 18 1 0 0 0 0 -A 7 -CHDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 3 14 2 15 1 16 3 -M ISO 1 8 1 -M END -> -test-sdf2 - -$$$$ -Structure #1 - InChI v1 SDfile Output - - 18 17 0 0 0 0 0 0 0 0 7 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 5 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 2 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 0 0 3 0 0 0 0 - 4.7500 -5.8250 0.0000 D 0 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 T 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 -A 7 -CHDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 3 14 2 15 3 16 3 -M ISO 1 8 1 -M END -> -test-sdf2.mol-m - -$$$$ -Structure #1 - InChI v1 SDfile Output - - 18 17 0 0 0 0 0 0 0 0 7 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 5 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 2 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 0 0 3 0 0 0 0 - 4.7500 -5.8250 0.0000 H 1 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 H 2 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 -A 7 -CHDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 3 14 2 15 3 16 3 -M ISO 3 8 1 17 2 18 3 -M END -> -test-sdf2.mol-n - -$$$$ -Structure #1 - InChI v1 SDfile Output - - 18 17 0 0 0 0 0 0 0 0 7 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 3 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 2 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 0 0 3 0 0 0 0 - 4.7500 -5.8250 0.0000 D 0 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 T 0 0 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 -A 7 -CDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 3 14 2 15 3 16 3 -M ISO 1 8 1 -M END -> -test-sdf2.mol - -$$$$ - - -ISIS- 07190517302D - - 20 18 0 0 0 0 0 0 0 0999 V2000 - 2.1792 -0.6875 0.0000 C 0 2 0 0 0 0 0 0 0 0 0 0 - 1.5917 -0.1000 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8917 -0.2708 0.0000 C 0 1 0 0 0 0 0 0 0 0 0 0 - 3.4750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2250 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2208 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6375 -1.6750 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3500 -2.0875 0.0000 C 0 6 0 0 0 0 0 0 0 0 0 0 - 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.7500 -5.8250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4542 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6542 -1.9958 0.0000 C 0 0 0 0 0 0 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- 4.7625 -2.6708 0.0000 C 0 7 0 0 0 0 0 0 0 - 5.4750 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.8875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.4708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.7542 -4.6583 0.0000 C 0 0 0 0 2 0 0 0 0 - 5.3375 -5.2417 0.0000 C 0 0 0 0 3 0 0 0 0 - 4.7500 -5.8250 0.0000 H 1 0 0 0 0 0 0 0 0 - 5.9208 -5.8250 0.0000 H 2 0 0 0 0 0 0 0 0 - 4.4542 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.6542 -1.9958 0.0000 C 0 4 0 0 0 0 0 0 0 - 1 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 9 1 0 0 0 0 - 7 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 19 20 1 0 0 0 0 -A 7 -CHDT -M CHG 8 1 2 2 1 3 3 4 4 5 5 6 6 9 -1 10 -2 -M CHG 6 11 -3 12 -4 13 -5 14 1 15 1 16 -1 -M RAD 4 14 2 15 3 16 3 20 2 -M ISO 3 8 1 17 2 18 3 -M END -> -test-sdf3.mol - -$$$$ -CRININE, 6.ALPHA.-HYDROXY- - -MSLIB32-06080008472D 1 1.0 0.0 77933 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0 0 0 0 0 0 0 - 2.4302 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6554 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5304 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7670 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7961 -4.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3142 -3.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5306 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9871 -2.6216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.8384 -0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16 14 1 0 0 0 0 - 17 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 8 11 1 6 0 0 0 - 10 12 1 1 0 0 0 - 9 10 2 0 0 0 0 - 8 9 2 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 2 0 0 0 0 - 20 23 1 6 0 0 0 - 22 24 1 1 0 0 0 - 1 6 1 0 0 0 0 - 20 25 1 0 0 0 0 - 22 34 1 0 0 0 0 - 10 13 1 0 0 0 0 - 8 14 1 0 0 0 0 - 3 7 1 6 0 0 0 - 15 7 1 0 0 0 0 - 26 29 1 6 0 0 0 - 28 30 1 1 0 0 0 - 27 28 2 0 0 0 0 - 26 27 2 0 0 0 0 - 1 2 2 0 0 0 0 - 28 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 26 32 1 0 0 0 0 - 1 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 33 34 1 0 0 0 0 - 18 15 1 0 0 0 0 - 18 19 1 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4896 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5521 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3021 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 5 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 6 7 1 0 0 0 0 - 1 4 1 0 0 0 0 - 3 8 1 0 0 0 0 -M END -> -test.002.002 - -$$$$ -METHANE, DIAZO- - USERSTR 07209813162D 9 0.00001 0.0 57 -CAS rn = 334883, NIST rn = 57, Source Lib Spec ID = 2 - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - -19.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 3 0 0 0 0 -M END -> -test.002 - -$$$$ - - ACD/Labs0401030933 - - 74 74 0 0 0 0 0 0 0 0 3 V2000 - 7.7140 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3687 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1427 -7.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3687 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8787 -3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0287 -9.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2760 -3.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9307 -3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7047 -5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8040 -6.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3140 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5907 -8.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1375 -15.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4954 -15.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8665 -16.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6501 -15.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2082 -15.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3594 -17.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5230 -15.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6829 -14.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9650 -18.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7126 -15.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5705 -20.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7379 -14.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3223 -17.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6049 -17.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0151 -18.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7356 -16.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4234 -17.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4935 -19.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7757 -17.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0144 -16.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0879 -20.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9026 -16.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6629 -21.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0485 -15.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5720 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2267 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0007 -8.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2267 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7367 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8867 -10.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1340 -4.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7887 -4.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.5627 -6.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6620 -7.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1720 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4487 -8.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7120 -24.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6527 -24.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7293 -28.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 -28.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1580 -30.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 -25.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8940 -26.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0440 -32.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5787 -25.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4860 -24.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4480 -33.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1713 -33.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9600 -26.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2907 -25.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2313 -25.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3080 -29.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9627 -28.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7367 -30.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9627 -26.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4727 -27.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6227 -33.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1573 -26.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0647 -25.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0267 -34.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7500 -34.6433 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 29.5387 -26.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 1 0 0 0 - 1 3 1 1 0 0 0 - 2 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 7 9 1 1 0 0 0 - 8 7 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 9 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 13 1 0 0 0 0 - 16 14 2 0 0 0 0 - 17 13 2 0 0 0 0 - 18 15 2 0 0 0 0 - 19 17 2 0 0 0 0 - 20 16 2 0 0 0 0 - 21 18 2 0 0 0 0 - 19 22 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 26 27 1 0 0 0 0 - 25 27 1 0 0 0 0 - 26 25 1 0 0 0 0 - 28 26 2 0 0 0 0 - 29 25 2 0 0 0 0 - 30 27 2 0 0 0 0 - 31 29 2 0 0 0 0 - 32 28 2 0 0 0 0 - 33 30 2 0 0 0 0 - 31 34 1 1 0 0 0 - 35 33 1 1 0 0 0 - 32 36 1 1 0 0 0 - 38 39 1 1 0 0 0 - 37 39 1 1 0 0 0 - 38 37 1 0 0 0 0 - 40 38 1 0 0 0 0 - 41 37 1 0 0 0 0 - 42 39 1 0 0 0 0 - 44 45 1 1 0 0 0 - 43 45 1 1 0 0 0 - 44 43 1 0 0 0 0 - 46 44 1 0 0 0 0 - 47 43 1 0 0 0 0 - 48 45 1 0 0 0 0 - 52 53 1 1 0 0 0 - 51 53 1 1 0 0 0 - 52 51 1 0 0 0 0 - 54 52 1 0 0 0 0 - 55 51 1 0 0 0 0 - 56 53 1 0 0 0 0 - 50 55 2 0 0 0 0 - 57 55 1 0 0 0 0 - 49 54 2 0 0 0 0 - 58 54 1 0 0 0 0 - 59 56 2 0 0 0 0 - 60 56 1 0 0 0 0 - 61 57 1 0 0 0 0 - 65 66 1 1 0 0 0 - 64 66 1 1 0 0 0 - 65 64 1 0 0 0 0 - 67 65 1 0 0 0 0 - 68 64 1 0 0 0 0 - 69 66 1 0 0 0 0 - 63 68 2 0 0 0 0 - 70 68 1 0 0 0 0 - 62 67 2 0 0 0 0 - 71 67 1 0 0 0 0 - 72 69 2 0 0 0 0 - 73 69 1 0 0 0 0 - 74 70 1 0 0 0 0 -M ISO 4 42 13 48 13 61 2 74 2 -M CHG 1 73 -1 -M END -> -test.003.001 - -$$$$ - - -TESTDLL-05109912002D 1 1.0 0.0 158953 - - 7 7 0 0 0 0 0 0 0 0 0 - -22.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -2.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -13.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - -13.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.0000 44.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 23.0000 53.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 -> -test.003 - -$$$$ - - -CPSS- 1212901430 - - 15 15 0 0 0 0 0 0 0 0 0 - 0.3400 0.5200 0.0000 C 0 0 0 0 0 0 0 - -0.3800 0.1200 0.0000 C 0 0 0 0 0 0 0 - -0.7800 0.8000 0.0000 C 0 0 0 0 0 0 0 - 0.0600 -0.6000 0.0000 O 0 0 0 0 0 0 0 - -1.0600 -0.2800 0.0000 C 0 0 0 0 0 0 0 - 1.0200 0.1200 0.0000 O 0 0 0 0 0 0 0 - -0.3800 1.4800 0.0000 C 0 0 0 0 0 0 0 - -1.7800 0.1200 0.0000 C 0 0 0 0 0 0 0 - -1.0600 -1.0800 0.0000 C 0 0 0 0 0 0 0 - 1.7000 0.5600 0.0000 C 0 0 0 0 0 0 0 - -2.4200 -0.2800 0.0000 C 0 0 0 0 0 0 0 - -1.7400 -1.4800 0.0000 C 0 0 0 0 0 0 0 - 1.7000 1.3200 0.0000 N 0 0 0 0 0 0 0 - 2.4200 0.1600 0.0000 O 0 0 0 0 0 0 0 - -2.4200 -1.1200 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 1 6 1 0 2 0 0 - 2 3 1 0 2 0 0 - 2 4 1 0 2 0 0 - 2 5 1 0 2 0 0 - 3 7 1 0 2 0 0 - 5 8 1 0 1 0 0 - 5 9 2 0 1 0 0 - 6 10 1 0 2 0 0 - 8 11 2 0 1 0 0 - 9 12 1 0 1 0 0 - 10 13 1 0 2 0 0 - 10 14 2 0 2 0 0 - 11 15 1 0 1 0 0 - 12 15 2 0 1 0 0 -> -TEST.005 - -$$$$ - - -ISIS- 07150509382D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 6.5292 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9417 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.1167 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.6542 -0.6625 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4042 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6917 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9750 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2625 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 3 2 1 0 0 0 0 -M END -> -test - -$$$$ -Structure #2 - InChI v1 SDfile Output - - 37 36 0 0 0 0 0 0 0 0 1 V2000 - 1.9042 -5.5292 0.0000 P 0 5 0 0 0 0 0 0 0 - 1.6917 -4.7375 0.0000 F 0 0 0 0 0 0 0 0 0 - 1.6667 -6.3375 0.0000 F 0 0 0 0 0 0 0 0 0 - 1.1375 -5.5292 0.0000 F 0 0 0 0 0 0 0 0 0 - 2.7125 -5.5417 0.0000 F 0 0 0 0 0 0 0 0 0 - 2.4375 -4.9542 0.0000 F 0 0 0 0 0 0 0 0 0 - 2.4792 -6.2542 0.0000 F 0 0 0 0 0 0 0 0 0 - 4.3000 -1.2417 0.0000 C 0 4 0 0 0 0 0 0 0 - 5.1042 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.6667 -3.8625 0.0000 P 0 0 0 0 0 0 0 0 0 - 3.7417 -1.6417 0.0000 C 0 4 0 0 0 0 0 0 0 - 3.3167 -0.9917 0.0000 C 0 4 0 0 0 0 0 0 0 - 5.4000 -0.2792 0.0000 O 0 0 0 0 0 0 0 0 0 - 6.2500 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.8542 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 - 2.8875 -1.6542 0.0000 C 0 4 0 0 0 0 0 0 0 - 2.4000 -1.2875 0.0000 C 0 4 0 0 0 0 0 0 0 - 5.6375 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 - 5.9292 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 - 5.3792 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.0042 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.3375 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 - 6.0292 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.0500 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.5667 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 - 1.5875 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 - 6.6042 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.6292 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.7500 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.5250 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.4042 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.2292 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 - 2.7167 -2.5917 0.0000 Ru 0 1 0 0 0 0 0 0 0 - 2.7167 -3.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 - 0.5250 -2.8417 0.0000 C 0 4 0 0 0 0 0 0 0 - 0.9167 -3.5667 0.0000 C 0 4 0 0 0 0 0 0 0 - 0.9542 -2.1417 0.0000 C 0 4 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 1 7 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 2 0 0 0 0 - 9 18 1 0 0 0 0 - 10 14 1 0 0 0 0 - 10 15 1 0 0 0 0 - 10 19 1 0 0 0 0 - 11 16 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 17 1 0 0 0 0 - 14 23 1 0 0 0 0 - 14 24 2 0 0 0 0 - 15 22 1 0 0 0 0 - 15 25 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 26 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 20 1 0 0 0 0 - 22 30 2 0 0 0 0 - 23 27 2 0 0 0 0 - 24 28 1 0 0 0 0 - 25 29 1 0 0 0 0 - 27 31 1 0 0 0 0 - 28 31 2 0 0 0 0 - 29 32 2 0 0 0 0 - 30 32 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 37 1 0 0 0 0 -M END -> -test_aux.001 - -$$$$ -Structure #1 - InChI v1 SDfile Output - - 8 8 0 0 0 0 0 0 0 0 1 V2000 - 6.5292 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 - 6.9417 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 6.1167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 7.6542 -0.6625 0.0000 H 1 0 0 0 0 0 0 0 0 - 5.4042 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 - 4.6917 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.9750 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 - 3.2625 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 3 1 0 0 0 0 - 2 4 1 1 0 0 0 - 3 5 1 6 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 -M END -> -test_aux - -$$$$ -672425 -ROtclserve11150015132D 0 0.00000 0.00000236806 -999-99-9 - 44 46 0 0 0 0 0 0 0 0 2 V2000 - 3.7542 1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8522 1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8602 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6523 1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7459 0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6855 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6209 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6042 1.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6768 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6555 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6299 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6125 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7702 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7702 4.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 4.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5022 4.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5022 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5017 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5132 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6530 -3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3850 -3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2452 -2.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3965 -4.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1343 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0003 0.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 11.2683 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.1343 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.3140 1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1387 -1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6579 -2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1433 0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2333 4.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 5.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0392 4.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0392 3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1134 -2.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7070 -1.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9727 -2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6602 -4.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1125 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9370 -4.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5373 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 4 8 2 0 0 0 0 - 6 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 7 12 2 0 0 0 0 - 4 13 1 0 0 0 0 - 3 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 13 18 2 0 0 0 0 - 3 19 2 0 0 0 0 - 11 20 1 0 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 23 25 1 0 0 0 0 - 26 27 2 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 7 8 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 17 18 1 0 0 0 0 - 2 30 1 0 0 0 0 - 9 31 1 0 0 0 0 - 10 32 1 0 0 0 0 - 12 33 1 0 0 0 0 - 15 34 1 0 0 0 0 - 16 35 1 0 0 0 0 - 17 36 1 0 0 0 0 - 18 37 1 0 0 0 0 - 20 38 1 0 0 0 0 - 20 39 1 0 0 0 0 - 21 40 1 0 0 0 0 - 22 41 1 0 0 0 0 - 22 42 1 0 0 0 0 - 25 43 1 0 0 0 0 - 27 44 1 0 0 0 0 -M CHG 4 26 1 27 1 28 -1 29 -1 -M END -> -test_eq_bt.001 - -$$$$ -643735 -ROtclserve11150014452D 0 0.00000 0.00000223523 -999-99-9 - 44 46 0 0 0 0 0 0 0 0 2 V2000 - 5.5022 4.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 4.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7702 4.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7702 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5022 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6523 1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6042 1.3324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6209 0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6855 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7459 0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7542 1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8522 1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8602 2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6125 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6299 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6555 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6768 -1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5017 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2452 -2.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3965 -4.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6530 -3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5132 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3850 -3.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1343 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.2683 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1343 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 13.0003 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0392 4.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6362 5.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2333 4.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0392 3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3140 1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1433 0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6579 -2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1387 -1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1134 -2.0153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7070 -1.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9370 -4.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6602 -4.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1125 -3.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9727 -2.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5373 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 1 6 2 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 4 14 1 0 0 0 0 - 9 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 14 19 2 0 0 0 0 - 16 20 1 0 0 0 0 - 20 24 1 0 0 0 0 - 21 25 2 0 0 0 0 - 26 27 2 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 5 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 14 1 0 0 0 0 - 17 18 2 0 0 0 0 - 23 24 1 0 0 0 0 - 22 25 1 0 0 0 0 - 24 25 1 0 0 0 0 - 1 30 1 0 0 0 0 - 2 31 1 0 0 0 0 - 3 32 1 0 0 0 0 - 6 33 1 0 0 0 0 - 13 34 1 0 0 0 0 - 15 35 1 0 0 0 0 - 17 36 1 0 0 0 0 - 18 37 1 0 0 0 0 - 20 38 1 0 0 0 0 - 20 39 1 0 0 0 0 - 22 40 1 0 0 0 0 - 23 41 1 0 0 0 0 - 23 42 1 0 0 0 0 - 24 43 1 0 0 0 0 - 29 44 1 0 0 0 0 -M CHG 2 26 1 28 -1 -M END -> -test_eq_bt - -$$$$ - - ACD/Labs0307041950 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 3.7308 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -6.1203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9900 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -6.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -4.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 -M CHG 1 2 1 -M END -> -test1.000 - -$$$$ - - ACD/Labs0615040954 - - 14 15 0 0 0 0 0 0 0 0 2 V2000 - 4.2605 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -11.4515 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -13.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 1 1 1 0 0 0 - 6 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 -M ISO 1 14 2 -M END -> -test1.001.001 - -$$$$ -ETHENONE - USERSTR 07209813162D 1 1.0 0.0 55 -CAS rn = 463514, NIST rn = 55, Source Lib Spec ID = 3 - 3 2 0 0 0 0 0 0 0 0 1 V2000 - 19.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - -19.0000 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 2 0 0 0 0 -M END -> -test1.001 - -$$$$ - - ACD/Labs0112051559 - - 50 37 0 0 0 0 0 0 0 0 5 V2000 - 4.2492 -3.6406 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.0883 -3.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5680 -3.6406 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2492 -2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8291 -5.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8886 -5.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8917 -5.5003 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 5.9625 -5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7767 -7.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8362 -7.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8393 -7.5329 0.0000 C 0 4 0 0 0 2 0 0 0 0 0 0 - 5.9101 -7.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0472 -9.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1067 -9.6799 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.2338 -9.6799 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1203 -10.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7840 -11.7558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.8547 -11.7558 0.0000 N 0 3 0 0 0 4 0 0 0 0 0 0 - 5.2862 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7727 -14.1237 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.8435 -14.1237 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.7370 -13.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7922 -16.6106 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.8517 -16.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8661 -16.6106 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -15.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3025 -19.5149 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.3732 -19.5149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1203 -18.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5730 -23.2928 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.6437 -23.2928 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1203 -23.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0545 -25.1004 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 4.9142 -25.1004 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.6613 -25.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1040 -14.6196 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.1747 -14.6196 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 11.0683 -14.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1686 -16.8699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.2281 -16.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2425 -16.8699 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 12.0376 -16.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8222 -19.8755 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.8930 -19.8755 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.6400 -19.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 13 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 15 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 1 0 0 0 0 - 21 19 2 0 0 0 0 - 23 22 1 0 0 0 0 - 24 23 1 0 0 0 0 - 25 23 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 1 0 0 0 0 - 30 28 1 0 0 0 0 - 32 31 2 0 0 0 0 - 33 32 1 0 0 0 0 - 34 32 1 0 0 0 0 - 36 35 2 0 0 0 0 - 37 36 1 0 0 0 0 - 39 38 2 0 0 0 0 - 40 39 1 0 0 0 0 - 42 41 1 0 0 0 0 - 43 42 2 0 0 0 0 - 45 44 1 0 0 0 0 - 46 45 1 0 0 0 0 - 47 46 2 0 0 0 0 - 49 48 2 0 0 0 0 - 50 49 2 0 0 0 0 -M CHG 8 1 1 3 -1 14 1 15 -1 18 -1 19 1 22 -1 23 1 -M RAD 1 11 1 -M CHG 8 26 -1 28 1 31 -1 32 1 35 -1 36 1 38 -1 39 1 -M CHG 6 41 -1 42 1 44 -1 46 1 48 -1 49 1 -M END -> -test1.002 - -$$$$ -METHANE, DIAZO- - USERSTR 07209813162D 1 10.00001 0.0 57 -CAS rn = 334883, NIST rn = 57, Source Lib Spec ID = 2 - 3 2 0 0 0 0 0 0 0 0 0 - 20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 - 0.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - -19.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 3 0 0 0 0 -> -test1 - -$$$$ - - ACD/Labs0313041751 - - 12 13 0 0 0 0 0 0 0 0 2 V2000 - 5.9995 -14.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3543 -14.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1545 -16.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3467 -15.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6051 -16.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8216 -15.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5631 -14.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8140 -16.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0138 -14.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1688 -15.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7151 -14.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1159 -13.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 5 2 0 0 0 0 - 4 5 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 7 9 2 0 0 0 0 - 8 10 2 0 0 0 0 - 9 10 1 0 0 0 0 - 4 6 2 0 0 0 0 - 11 1 1 0 0 0 0 - 12 9 1 0 0 0 0 -M RAD 2 11 2 12 2 -M END -> -test10 - -$$$$ - - ACD/Labs0314041050 - - 5 5 0 0 0 0 0 0 0 0 2 V2000 - 5.3200 -15.7120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -16.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 -M RAD 2 4 2 5 2 -M END -> -test11 - -$$$$ - - ACD/Labs0314041814 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 11.4515 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7715 -13.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8423 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -13.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 -M RAD 2 1 2 6 2 -M END -> -test12 - -$$$$ - - ACD/Labs0318041752 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.3200 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -7.7208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3200 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -6.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -11.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 -M CHG 1 2 1 -M END -> -test13 - -$$$$ - - ACD/Labs0319041519 - - 15 15 0 0 0 0 0 0 0 0 2 V2000 - 6.9205 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -5.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -6.9205 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.9900 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -2.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -4.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 2 8 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 1 2 0 0 0 0 - 15 2 2 0 0 0 0 -M CHG 1 4 1 -M END -> -test14 - -$$$$ - - ACD/Labs0319041951 - - 17 17 0 0 0 0 0 0 0 0 2 V2000 - 20.5699 -5.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5699 -7.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6394 -9.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7102 -11.0119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.6394 -12.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0997 -11.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4409 -12.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1704 -5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2299 -6.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7002 -8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5712 -6.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7709 -8.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -5.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -8.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1623 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8323 -2.9305 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 2 8 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 1 2 0 0 0 0 - 15 2 2 0 0 0 0 - 16 9 1 0 0 0 0 - 17 16 1 0 0 0 0 -M CHG 1 4 1 -M END -> -test15 - -$$$$ - - ACD/Labs0319041954 - - 21 21 0 0 0 0 0 0 0 0 2 V2000 - 20.5699 -5.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5699 -7.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6394 -9.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7102 -11.0119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.6394 -12.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0997 -11.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4409 -12.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6407 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1704 -5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2299 -6.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7002 -8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5712 -6.4922 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 23.7709 -8.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -5.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2399 -8.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1623 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8323 -2.9305 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0220 -3.7308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 24.4923 -2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.3633 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0220 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 2 8 1 0 0 0 0 - 9 1 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 8 1 0 0 0 0 - 10 11 2 0 0 0 0 - 12 10 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 1 2 0 0 0 0 - 15 2 2 0 0 0 0 - 16 9 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 18 1 0 0 0 0 - 21 18 1 0 0 0 0 -M CHG 3 4 1 12 -1 18 1 -M END -> -test15a - -$$$$ - - ACD/Labs0322041613 - - 10 8 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -7.9913 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2925 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -8.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3645 -7.8560 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.8667 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6250 -8.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7653 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4253 -3.5955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 -M CHG 2 1 -1 6 -1 -M END -> -test16 - -$$$$ - - ACD/Labs0322041615 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 12.3645 -7.8560 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 14.8667 -6.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6250 -8.1153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7653 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4253 -3.5955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 1 1 -1 -M END -> -test16a - -$$$$ - - ACD/Labs0323041338 - - 5 4 0 0 0 0 0 0 0 0 1 V2000 - 19.5668 -7.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0690 -6.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8273 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9675 -4.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6275 -3.4941 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 -M END -> -test16b - -$$$$ - - ACD/Labs0322041632 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -17.0420 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9205 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -13.5818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 1 1 0 0 0 0 -M CHG 2 1 -1 5 1 -M END -> -test17 - -$$$$ - - ACD/Labs0322041644 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -17.0420 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9205 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -13.5818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -11.4515 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 9 1 0 0 0 0 -M CHG 3 1 -1 5 1 9 1 -M END -> -test17a - -$$$$ - - ACD/Labs0322041653 - - 15 14 0 0 0 0 0 0 0 0 2 V2000 - 5.0608 -17.0420 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9205 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0508 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -13.5818 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.4415 -12.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9118 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -18.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -11.4515 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4515 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -11.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -9.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -17.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -17.3013 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 11.9813 -19.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 4 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 9 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 3 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 1 0 0 0 0 -M CHG 4 1 -1 5 1 9 1 14 -1 -M END -> -test17b - -$$$$ - - ACD/Labs0322041812 - - 8 7 0 0 0 0 0 0 0 0 2 V2000 - 23.7146 -13.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6325 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0928 -12.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6920 -15.4303 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.7728 -14.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3946 -17.7859 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.8968 -16.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6551 -18.0452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 5 7 1 0 0 0 0 -M CHG 2 4 -1 6 -1 -M END -> -test18 - -$$$$ - - ACD/Labs0323041146 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 23.7146 -13.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6325 -11.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0928 -12.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6920 -15.4303 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.7728 -14.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3946 -17.7859 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.8968 -16.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6551 -18.0452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -13.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 5 7 1 0 0 0 0 - 9 5 1 0 0 0 0 -M CHG 2 4 -1 6 -1 -M END -> -test18a - -$$$$ - - ACD/Labs0323041155 - - 11 10 0 0 0 0 0 0 0 0 2 V2000 - 9.6481 -25.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5661 -23.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0264 -24.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6256 -27.5130 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.7064 -26.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3281 -29.8686 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.8303 -28.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5886 -30.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9061 -25.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -24.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -23.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 5 7 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 -M CHG 2 4 -1 6 -1 -M END -> -test18b - -$$$$ - - ACD/Labs0323041218 - - 20 19 0 0 0 0 0 0 0 0 2 V2000 - 9.6481 -25.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5661 -23.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0264 -24.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6256 -27.5130 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.7064 -26.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3281 -29.8686 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 6.8303 -28.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5886 -30.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9061 -25.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -24.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -23.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -22.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -21.3025 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.7208 -21.5618 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3200 -20.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -21.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -22.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -20.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -22.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 5 7 1 0 0 0 0 - 9 5 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 13 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 14 1 0 0 0 0 - 19 14 1 0 0 0 0 - 20 14 1 0 0 0 0 -M CHG 4 4 -1 6 -1 13 1 14 1 -M END -> -test18c - -$$$$ - - ACD/Labs0323041221 - - 22 21 0 0 0 0 0 0 0 0 2 V2000 - 21.5956 -25.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5136 -23.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9738 -25.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5731 -27.6595 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 18.6538 -26.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7778 -28.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5361 -30.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8536 -25.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9375 -24.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9375 -23.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3382 -22.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0082 -21.4491 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.6682 -21.7083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.2675 -20.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2080 -21.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7377 -22.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1385 -20.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4685 -21.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6682 -22.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -31.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -31.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -29.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 2 0 0 0 0 - 4 1 1 0 0 0 0 - 5 4 1 0 0 0 0 - 7 6 2 0 0 0 0 - 5 6 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 8 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 12 1 0 0 0 0 - 15 12 1 0 0 0 0 - 16 12 1 0 0 0 0 - 17 13 1 0 0 0 0 - 18 13 1 0 0 0 0 - 19 13 1 0 0 0 0 - 20 6 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 -M CHG 3 4 -1 12 1 13 1 -M END -> -test18d - -$$$$ - - ACD/Labs0323041651 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.7208 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 2 1 0 0 0 0 -M CHG 2 2 1 5 -1 -M END -> -test19 - -$$$$ - - ACD/Labs0323041655 - - 4 3 0 0 0 0 0 0 0 0 2 V2000 - 4.7903 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.3908 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.9205 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -6.6613 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 -M CHG 2 2 1 4 -1 -M END -> -test19a - -$$$$ - - -ISIS- 03160418172D - - 11 10 0 0 0 0 0 0 0 0999 V2000 - -0.6817 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6483 -2.5203 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -0.4225 -3.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7785 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6383 -2.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7685 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8393 -1.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3500 0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7583 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2958 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2625 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 1 8 1 0 0 0 0 - 2 1 1 0 0 0 0 - 1 9 2 0 0 0 0 - 3 2 1 0 0 0 0 - 9 10 1 0 0 0 0 - 4 2 2 0 0 0 0 - 10 11 2 0 0 0 0 -M CHG 1 2 1 -M END -> -test1a - -$$$$ - - -ISIS- 09260314302D - - 57 60 0 0 0 0 0 0 0 0999 V2000 - 11.8008 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7600 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7835 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7954 2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7306 -1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7917 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0417 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5075 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5211 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5188 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3023 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3344 2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5471 2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4846 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6378 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2684 -1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5473 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0788 0.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.7634 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2592 1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2184 0.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2377 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2079 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3306 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0341 -0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0206 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0228 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1560 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1573 2.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9321 2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0571 -1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1795 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2086 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2733 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0569 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6004 0.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.2509 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9050 -3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8642 -4.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8877 -6.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8996 -3.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8348 -6.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8958 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1458 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3883 -6.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3748 -4.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3770 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5935 -6.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5614 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3488 -2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4113 -6.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2580 -6.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6274 -6.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3485 -3.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8171 -4.9424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.1324 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8 14 1 0 0 0 0 - 26 29 1 6 0 0 0 - 28 30 1 1 0 0 0 - 27 28 2 0 0 0 0 - 26 27 2 0 0 0 0 - 15 7 1 0 0 0 0 - 28 31 1 0 0 0 0 - 3 7 1 6 0 0 0 - 26 32 1 0 0 0 0 - 1 2 2 0 0 0 0 - 33 34 1 0 0 0 0 - 2 3 2 0 0 0 0 - 18 15 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 17 1 1 0 0 0 - 37 33 1 0 0 0 0 - 37 38 1 0 0 0 0 - 37 36 1 1 0 0 0 - 37 35 1 6 0 0 0 - 35 32 1 0 0 0 0 - 36 31 1 0 0 0 0 - 25 38 1 0 0 0 0 - 18 16 1 6 0 0 0 - 16 14 1 0 0 0 0 - 17 13 1 0 0 0 0 - 6 19 1 0 0 0 0 - 1 4 1 1 0 0 0 - 39 40 2 0 0 0 0 - 40 41 2 0 0 0 0 - 39 42 1 1 0 0 0 - 41 43 1 6 0 0 0 - 3 5 1 6 0 0 0 - 39 44 1 0 0 0 0 - 8 11 1 6 0 0 0 - 41 45 1 0 0 0 0 - 10 12 1 1 0 0 0 - 9 10 2 0 0 0 0 - 20 21 2 0 0 0 0 - 21 22 2 0 0 0 0 - 20 23 1 6 0 0 0 - 46 49 1 6 0 0 0 - 48 50 1 1 0 0 0 - 47 48 2 0 0 0 0 - 46 47 2 0 0 0 0 - 22 24 1 1 0 0 0 - 48 51 1 0 0 0 0 - 8 9 2 0 0 0 0 - 46 52 1 0 0 0 0 - 20 25 1 0 0 0 0 - 53 45 1 0 0 0 0 - 22 34 1 0 0 0 0 - 10 13 1 0 0 0 0 - 1 6 1 0 0 0 0 - 56 53 1 0 0 0 0 - 56 57 1 0 0 0 0 - 56 55 1 1 0 0 0 - 56 54 1 6 0 0 0 - 54 52 1 0 0 0 0 - 55 51 1 0 0 0 0 - 44 57 1 0 0 0 0 -M END -> -test2.000 - -$$$$ - - ACD/Labs0112051654 - -200163 0 0 0 0 0 0 0 0 12 V2000 - 2.1753 -16.4750 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7533 -16.4750 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0595 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9947 -23.8140 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 3.2796 -23.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2940 -23.8140 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 1.0595 -24.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -24.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2652 -27.2653 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7192 -27.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7336 -27.2653 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7195 -26.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3300 -27.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -26.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7795 -29.9964 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2334 -29.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3042 -29.9964 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 1.6005 -29.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -30.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -29.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2528 -34.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7068 -34.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7776 -34.5387 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.1303 -33.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -35.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -33.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5617 -2.2854 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.1397 -2.2854 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1897 -2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9493 -2.1727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.5273 -2.1727 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 8.7915 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6444 -2.4545 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.2224 -2.4545 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 19.1272 -2.3756 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 20.7052 -2.3756 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 14.6413 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0320 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0207 -5.9772 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5986 -5.9772 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6005 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -7.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6337 -6.0899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.2117 -6.0899 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.9218 -7.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8072 -6.1688 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.3852 -6.1688 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.1209 -6.0899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.6989 -6.0899 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -9.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0207 -10.2587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5986 -10.2587 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.8597 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -9.8642 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.0990 -9.8642 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1810 -9.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -9.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1228 -10.1122 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.7008 -10.1122 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 17.6507 -9.9995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.2286 -9.9995 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 17.5718 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -10.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3300 -12.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4711 -13.6275 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0491 -13.6275 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3300 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0053 -13.4584 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.5832 -13.4584 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.1910 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1215 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -12.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2126 -13.3457 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 14.7905 -13.3457 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 11.7108 -14.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -14.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0705 -13.5260 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 19.6484 -13.5260 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 21.4180 -13.3795 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 22.9960 -13.3795 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.5718 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9625 -14.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4728 -16.3285 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.0508 -16.3285 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1697 -16.2496 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7477 -16.2496 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9205 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0595 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4754 -20.4805 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0534 -20.4805 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6005 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -21.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1529 -20.2438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7309 -20.2438 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0508 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1655 -20.1311 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7434 -20.1311 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 16.2713 -19.9283 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8493 -19.9283 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 19.7992 -19.6465 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 21.3772 -19.6465 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.4415 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7881 -23.6224 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0730 -23.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0874 -23.6224 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.8529 -24.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8542 -24.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -23.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6185 -23.6900 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.9034 -23.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9178 -23.6900 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 19.7694 -23.5547 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 21.0543 -23.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0687 -23.5547 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 18.8342 -24.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4131 -22.3825 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 25.6980 -22.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7124 -22.3825 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 27.4792 -23.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7349 -27.1413 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.1889 -27.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2033 -27.1413 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 10.1892 -26.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -26.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1144 -26.9722 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 16.5684 -26.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5828 -26.9722 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5686 -26.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -26.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5358 -26.8595 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 21.9898 -26.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0042 -26.8595 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 21.9901 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -25.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5954 -29.7259 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.0494 -29.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1201 -29.7259 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -28.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -29.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5466 -29.5456 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 16.0006 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0 0 0 0 0 0 0 0 0 0 0 - 23.3043 -32.1718 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 8.4150 -34.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8690 -34.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9398 -34.2457 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 18.9018 -34.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5804 -34.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0344 -34.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1051 -34.1104 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 20.7795 -34.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2335 -34.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3043 -34.1781 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 5 1 0 0 0 0 - 9 7 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 10 1 0 0 0 0 - 15 10 1 0 0 0 0 - 16 12 1 0 0 0 0 - 17 12 1 0 0 0 0 - 19 18 1 0 0 0 0 - 20 19 2 0 0 0 0 - 21 18 1 0 0 0 0 - 22 18 1 0 0 0 0 - 23 20 1 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 27 24 1 0 0 0 0 - 28 24 1 0 0 0 0 - 29 26 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0 0 0 0 -167164 2 0 0 0 0 -170169 1 0 0 0 0 -171170 2 0 0 0 0 -168171 1 0 0 0 0 -173172 1 0 0 0 0 -174173 2 0 0 0 0 -168172 2 0 0 0 0 -176175 2 0 0 0 0 -177176 1 0 0 0 0 -180179 2 0 0 0 0 -181180 1 0 0 0 0 -178179 1 0 0 0 0 -182181 1 0 0 0 0 -183179 1 0 0 0 0 -185184 2 0 0 0 0 -186185 1 0 0 0 0 -186187 1 0 0 0 0 -189188 2 0 0 0 0 -190189 1 0 0 0 0 -187188 2 0 0 0 0 -192191 2 0 0 0 0 -193192 1 0 0 0 0 -196195 2 0 0 0 0 -197196 1 0 0 0 0 -194197 1 0 0 0 0 -199198 2 0 0 0 0 -200199 1 0 0 0 0 -194198 2 0 0 0 0 -M CHG 8 1 1 2 -1 5 -1 7 1 10 -1 12 1 18 -1 20 1 -M RAD 4 26 1 193 1 197 1 200 1 -M CHG 8 31 1 32 -1 41 1 42 -1 45 1 46 -1 47 1 48 -1 -M CHG 8 52 1 53 -1 57 1 58 -1 60 1 61 -1 62 1 63 -1 -M CHG 8 69 1 70 -1 73 1 74 -1 80 1 81 -1 82 1 83 -1 -M CHG 8 88 1 89 -1 92 1 93 -1 97 1 98 -1 101 1 102 -1 -M CHG 8 103 1 104 -1 107 1 108 -1 109 1 110 -1 114 1 115 -1 -M CHG 8 119 1 120 -1 123 1 124 -1 125 1 126 -1 127 1 128 -1 -M CHG 8 131 -1 133 1 137 -1 139 1 140 -1 142 1 144 -1 146 1 -M CHG 8 148 -1 150 1 154 -1 156 1 159 -1 161 1 164 -1 166 1 -M CHG 4 169 -1 171 1 172 -1 174 1 -M END -> -test2.001.001 - -$$$$ - - -ISIS- 06010513472D - - 13 12 0 0 0 0 0 0 0 0999 V2000 - 0.1214 -0.5877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5738 -1.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1366 -1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1214 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5404 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3947 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2144 1.7195 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0608 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6965 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5453 0.9521 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.0323 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6097 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.9011 -0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 1 0 0 0 0 -M CHG 2 7 1 10 -1 -M END -> -test2.001 - -$$$$ - - ACD/Labs0309040914 - - 14 13 0 0 0 0 0 0 0 0 2 V2000 - 8.3801 -6.5005 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.3156 -8.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5736 -8.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5091 -9.7412 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.5736 -11.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3801 -9.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3156 -4.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5091 -6.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1867 -8.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1222 -6.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9932 -6.5005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.1222 -9.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9932 -9.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9287 -11.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 2 0 0 0 0 - 2 6 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 1 1 0 0 0 0 - 8 1 1 0 0 0 0 - 9 2 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 9 1 0 0 0 0 - 13 12 2 0 0 0 0 - 14 13 1 0 0 0 0 -M CHG 3 1 1 4 1 11 -1 -M END -> -test2.002.001 - -$$$$ - - -ISIS- 06010513472D - - 13 12 0 0 0 0 0 0 0 0999 V2000 - 0.0394 -0.4467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5547 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6044 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7270 0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7956 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1415 -1.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2642 0.8890 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 3.2364 1.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8203 -3.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0393 2.2160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.4816 3.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4276 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3006 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 3 6 1 0 0 0 0 - 4 7 2 0 0 0 0 - 5 8 2 0 0 0 0 - 6 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 9 13 1 0 0 0 0 -M CHG 2 7 1 10 -1 -M END -> -test2.002 - -$$$$ - - ACD/Labs0615041019 - - 14 15 0 0 0 0 0 0 0 0 2 V2000 - 4.2605 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -11.4515 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -13.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 1 1 1 0 0 0 - 6 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 -M ISO 2 12 14 14 2 -M END -> -test2.003.001 - -$$$$ - - -ISIS- 06010513472D - - 18 20 0 0 1 0 0 0 0 0999 V2000 - 2.2626 0.5917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7641 -0.8930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.0245 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8240 0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2684 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0241 -1.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2027 0.5807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.2951 -0.9149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6410 -2.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6709 1.0519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8127 -0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3196 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1530 2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9145 0.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7034 2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1746 1.0847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -5.2155 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.6812 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 6 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 6 0 0 0 - 7 3 1 1 0 0 0 - 4 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 7 10 1 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 10 14 1 6 0 0 0 - 13 15 1 0 0 0 0 - 14 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 16 18 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 15 16 1 0 0 0 0 -M END -> -test2.003 - -$$$$ - - ACD/Labs0401031102 - - 75 75 0 0 0 0 0 0 0 0 3 V2000 - 7.7140 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3687 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1427 -7.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3687 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8787 -3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0287 -9.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2760 -3.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9307 -3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7047 -5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8040 -6.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3140 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5907 -8.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1375 -15.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4954 -15.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8665 -16.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6501 -15.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2082 -15.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3594 -17.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5230 -15.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6829 -14.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9650 -18.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7126 -15.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5705 -20.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7379 -14.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3223 -17.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6049 -17.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0151 -18.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7356 -16.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4234 -17.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4935 -19.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7757 -17.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0144 -16.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0879 -20.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9026 -16.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6629 -21.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0485 -15.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5720 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2267 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0007 -8.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2267 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7367 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8867 -10.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1340 -4.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7887 -4.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.5627 -6.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6620 -7.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1720 -7.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.4487 -8.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7120 -24.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6527 -24.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7293 -28.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 -28.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1580 -30.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3840 -25.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8940 -26.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0440 -32.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5787 -25.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4860 -24.7507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4480 -33.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1713 -33.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9600 -26.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.2907 -25.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2313 -25.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 25.3080 -29.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9627 -28.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7367 -30.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9627 -26.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.4727 -27.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6227 -33.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1573 -26.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0647 -25.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0267 -34.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7500 -34.6433 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 29.5387 -26.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 28.2340 -24.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 1 0 0 0 - 1 3 1 1 0 0 0 - 2 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 7 9 1 1 0 0 0 - 8 7 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 9 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 13 1 0 0 0 0 - 16 14 2 0 0 0 0 - 17 13 2 0 0 0 0 - 18 15 2 0 0 0 0 - 19 17 2 0 0 0 0 - 20 16 2 0 0 0 0 - 21 18 2 0 0 0 0 - 19 22 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 26 27 1 0 0 0 0 - 25 27 1 0 0 0 0 - 26 25 1 0 0 0 0 - 28 26 2 0 0 0 0 - 29 25 2 0 0 0 0 - 30 27 2 0 0 0 0 - 31 29 2 0 0 0 0 - 32 28 2 0 0 0 0 - 33 30 2 0 0 0 0 - 31 34 1 1 0 0 0 - 35 33 1 1 0 0 0 - 32 36 1 1 0 0 0 - 38 39 1 1 0 0 0 - 37 39 1 1 0 0 0 - 38 37 1 0 0 0 0 - 40 38 1 0 0 0 0 - 41 37 1 0 0 0 0 - 42 39 1 0 0 0 0 - 44 45 1 1 0 0 0 - 43 45 1 1 0 0 0 - 44 43 1 0 0 0 0 - 46 44 1 0 0 0 0 - 47 43 1 0 0 0 0 - 48 45 1 0 0 0 0 - 52 53 1 1 0 0 0 - 51 53 1 1 0 0 0 - 52 51 1 0 0 0 0 - 54 52 1 0 0 0 0 - 55 51 1 0 0 0 0 - 56 53 1 0 0 0 0 - 50 55 2 0 0 0 0 - 57 55 1 0 0 0 0 - 49 54 2 0 0 0 0 - 58 54 1 0 0 0 0 - 59 56 2 0 0 0 0 - 60 56 1 0 0 0 0 - 61 57 1 0 0 0 0 - 65 66 1 1 0 0 0 - 64 66 1 1 0 0 0 - 65 64 1 0 0 0 0 - 67 65 1 0 0 0 0 - 68 64 1 0 0 0 0 - 69 66 1 0 0 0 0 - 63 68 2 0 0 0 0 - 70 68 1 0 0 0 0 - 62 67 2 0 0 0 0 - 71 67 1 0 0 0 0 - 72 69 2 0 0 0 0 - 73 69 1 0 0 0 0 - 74 70 1 0 0 0 0 - 75 70 1 0 0 0 0 -M ISO 7 42 13 48 13 61 2 63 17 70 13 74 2 75 2 -M CHG 1 73 -1 -M END -> -test2.004.001 - -$$$$ - - -ISIS- 06010513472D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -1.1726 -0.1332 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7119 1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0761 -1.0546 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - -2.6383 -0.6129 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8299 1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6218 2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2982 -0.1713 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - -3.5748 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0913 -2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7398 2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7601 -0.6548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.7043 0.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2094 -2.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 5 7 1 0 0 0 0 -M CHG 2 3 -1 7 1 -M END -> -test2.004 - -$$$$ - - -ISIS- 03100312373D - - 73 74 0 0 0 0 0 0 0 0999 V2000 - -0.2938 -8.2306 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2252 -8.7453 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2348 -9.8096 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3322 -10.3578 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5995 -9.8445 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6200 -8.7849 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6414 -8.4761 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2436 -9.3441 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6081 -10.1940 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1379 -8.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1631 -10.3265 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0977 -8.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0480 -9.7293 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9292 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1333 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0167 -0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0333 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9042 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1583 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8083 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8250 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9665 -0.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9768 -2.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7596 -0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7498 -2.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9792 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0833 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9667 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9833 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9542 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1083 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8583 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8750 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9165 -3.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9268 -5.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8096 -3.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7998 -5.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2395 -6.9473 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3081 -7.4620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2985 -8.5263 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2011 -9.0744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1328 -8.5611 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1533 -7.5015 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1747 -7.1928 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1415 -8.9107 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3954 -6.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3702 -9.0432 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4357 -7.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4853 -8.4459 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7500 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8125 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6958 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7125 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7750 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8375 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8708 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8542 0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6456 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6560 0.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9196 2.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9294 0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3167 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2000 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2167 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2792 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3417 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3583 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1498 -1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1601 -3.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4237 -1.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4336 -3.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28 34 2 0 0 0 0 - 29 35 2 0 0 0 0 - 14 15 1 0 0 0 0 - 32 36 1 0 0 0 0 - 2 3 1 0 0 0 0 - 33 37 1 0 0 0 0 - 15 16 1 0 0 0 0 - 3 4 2 0 0 0 0 - 16 17 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 9 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 17 1 0 0 0 0 - 5 6 2 0 0 0 0 - 39 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 41 42 1 0 0 0 0 - 42 45 2 0 0 0 0 - 42 43 1 0 0 0 0 - 43 44 1 0 0 0 0 - 38 39 1 0 0 0 0 - 38 43 2 0 0 0 0 - 14 20 1 0 0 0 0 - 39 46 2 0 0 0 0 - 6 7 1 0 0 0 0 - 40 47 1 0 0 0 0 - 18 21 1 0 0 0 0 - 46 48 1 0 0 0 0 - 20 21 2 0 0 0 0 - 47 49 2 0 0 0 0 - 7 8 1 0 0 0 0 - 16 22 2 0 0 0 0 - 50 51 2 0 0 0 0 - 8 9 1 0 0 0 0 - 51 52 1 0 0 0 0 - 17 23 2 0 0 0 0 - 52 53 1 0 0 0 0 - 1 2 2 0 0 0 0 - 20 24 1 0 0 0 0 - 54 55 2 0 0 0 0 - 55 53 1 0 0 0 0 - 1 6 1 0 0 0 0 - 50 56 1 0 0 0 0 - 21 25 1 0 0 0 0 - 54 57 1 0 0 0 0 - 56 57 1 0 0 0 0 - 52 58 2 0 0 0 0 - 2 10 1 0 0 0 0 - 53 59 2 0 0 0 0 - 26 27 2 0 0 0 0 - 56 60 2 0 0 0 0 - 57 61 2 0 0 0 0 - 27 28 1 0 0 0 0 - 3 11 1 0 0 0 0 - 62 63 2 0 0 0 0 - 28 29 1 0 0 0 0 - 63 64 1 0 0 0 0 - 64 65 2 0 0 0 0 - 10 12 2 0 0 0 0 - 30 31 2 0 0 0 0 - 66 67 2 0 0 0 0 - 67 65 1 0 0 0 0 - 31 29 1 0 0 0 0 - 62 68 1 0 0 0 0 - 66 69 1 0 0 0 0 - 68 69 2 0 0 0 0 - 26 32 1 0 0 0 0 - 64 70 1 0 0 0 0 - 11 13 2 0 0 0 0 - 65 71 1 0 0 0 0 - 30 33 1 0 0 0 0 - 68 72 1 0 0 0 0 - 32 33 2 0 0 0 0 - 69 73 1 0 0 0 0 -M END -> -Test2.005.001 - -$$$$ - - -ISIS- 06010513472D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -1.1639 -0.1293 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -0.7032 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0849 -1.0467 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - -2.6268 -0.6062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 0.8365 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6125 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3053 -0.1657 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -3.0835 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8716 0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7499 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7683 -0.6506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 4.0009 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2209 -2.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 5 10 1 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 5 7 1 0 0 0 0 -M RAD 1 3 1 -M END -> -test2.005 - -$$$$ - - -ISIS- 06010513472D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -1.1963 1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0140 0.9103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.3752 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1963 2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1116 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0184 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4111 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0140 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3219 -1.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9766 -1.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9228 3.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1370 -2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3612 -2.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 8 11 1 0 0 0 0 -M END -> -test2.006 - -$$$$ - - -ISIS- 06010513472D - - 34 33 0 0 0 0 0 0 0 0999 V2000 - 0.2091 -5.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2366 -6.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3184 -6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0457 -4.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1641 -7.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7369 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1728 -7.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8642 -5.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6553 -7.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0909 -8.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9093 8.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8820 7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4274 7.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1459 9.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3004 6.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9913 8.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0002 6.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8731 7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7825 6.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6458 4.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2455 2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0729 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9365 3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1913 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0457 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2186 3.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3552 3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3364 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0093 -1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1277 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5369 -2.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7462 -1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5821 -3.9644 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - -1.1730 5.1828 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 2 6 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 15 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 15 17 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 5 7 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 22 25 2 0 0 0 0 - 23 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 25 28 1 0 0 0 0 - 28 29 1 0 0 0 0 - 28 30 1 0 0 0 0 - 29 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 26 27 1 0 0 0 0 - 31 32 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 -M CHG 2 33 2 34 2 -M RAD 8 1 2 2 2 3 2 5 2 7 2 11 2 12 2 13 2 -M RAD 8 15 2 17 2 21 2 23 2 24 2 26 2 27 2 28 2 -M RAD 4 29 2 30 2 31 2 32 2 -M END -> -test2.007 - -$$$$ - - -ISIS- 06010513472D - - 19 20 0 0 1 0 0 0 0 0999 V2000 - 0.7118 0.7377 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 - 0.6858 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6117 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0390 1.5200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6525 -1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0167 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5894 3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3828 2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3068 0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4329 2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6747 -3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9722 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9945 -3.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2735 1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9129 3.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6488 -3.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3031 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2587 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 11 1 0 0 0 0 - 5 12 2 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 8 16 2 0 0 0 0 - 12 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 15 19 2 0 0 0 0 - 14 17 2 0 0 0 0 - 16 19 1 0 0 0 0 -M END -> -test2.008 - -$$$$ - - -ISIS- 06010513472D - - 19 20 0 0 1 0 0 0 0 0999 V2000 - 0.7118 0.7377 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 - 0.6858 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6117 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0390 1.5200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.6525 -1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0167 -1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9500 0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5894 3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3828 2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3068 0.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4329 2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6747 -3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9722 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9945 -3.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2735 1.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9129 3.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6488 -3.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3031 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2587 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 6 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 4 11 1 0 0 0 0 - 5 12 2 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 15 1 0 0 0 0 - 8 16 2 0 0 0 0 - 12 17 1 0 0 0 0 - 13 18 1 0 0 0 0 - 15 19 2 0 0 0 0 - 14 17 2 0 0 0 0 - 16 19 1 0 0 0 0 -M END -> -test2.009 - -$$$$ - - -ISIS- 06010513472D - - 29 28 0 0 0 0 0 0 0 0999 V2000 - -3.2799 -3.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8327 -3.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1996 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7195 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7439 -3.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4607 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4954 -4.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.7009 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7642 -3.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4954 -6.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7033 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7980 1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7448 -0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5360 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2849 2.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3272 -0.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2334 0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7997 2.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6856 3.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5648 2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1531 3.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2960 2.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2960 6.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2613 5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4701 6.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6654 5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7524 5.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0229 -1.3525 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 3.9426 4.2875 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 11 12 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 12 15 2 0 0 0 0 - 13 16 1 0 0 0 0 - 14 17 1 0 0 0 0 - 15 18 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 20 1 0 0 0 0 - 19 21 1 0 0 0 0 - 20 22 1 0 0 0 0 - 16 17 1 0 0 0 0 - 21 22 1 0 0 0 0 - 5 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 5 7 1 0 0 0 0 - 23 24 1 0 0 0 0 - 23 25 1 0 0 0 0 - 24 26 1 0 0 0 0 - 25 27 1 0 0 0 0 - 26 27 1 0 0 0 0 -M CHG 2 28 2 29 2 -M RAD 8 1 2 2 2 3 2 5 2 7 2 11 2 13 2 14 2 -M RAD 8 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2 -M RAD 4 24 2 25 2 26 2 27 2 -M END -> -test2.010 - -$$$$ - - -ISIS- 06010513472D - - 15 16 0 0 0 0 0 0 0 0999 V2000 - 1.9199 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1597 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4650 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1349 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3783 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9269 -1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2322 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2322 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9269 3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1456 -1.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4650 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4650 3.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6906 -1.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3783 -2.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4756 -0.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 2 0 0 0 0 - 8 12 2 0 0 0 0 - 10 13 2 0 0 0 0 - 10 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 1 0 0 0 0 -M END -> -test2.011 - -$$$$ - - -ISIS- 06010513472D - - 15 16 0 0 0 0 0 0 0 0999 V2000 - -1.0056 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1643 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7252 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4559 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1162 0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6146 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7252 -3.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8950 -4.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6258 -2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2180 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8950 -2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3454 -3.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2139 3.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5361 0.8534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5521 3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 7 1 0 0 0 0 - 3 8 1 0 0 0 0 - 4 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 6 11 1 0 0 0 0 - 8 12 2 0 0 0 0 - 10 13 2 0 0 0 0 - 10 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 7 11 2 0 0 0 0 - 9 12 1 0 0 0 0 -M END -> -test2.012 - -$$$$ - - -ISIS- 06010513472D - - 18 20 0 0 1 0 0 0 0 0999 V2000 - 5.9250 -3.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.1750 -3.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.0917 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8250 -3.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.4917 -2.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9875 -3.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5792 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0417 -2.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2375 -4.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 3.5500 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7667 -3.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 2.7792 -2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6125 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5667 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7875 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0417 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4292 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9500 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 2 1 0 0 0 0 - 2 6 1 6 0 0 0 - 1 7 1 6 0 0 0 - 4 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 3 2 0 0 0 0 - 14 8 1 0 0 0 0 - 15 9 1 0 0 0 0 - 16 9 1 0 0 0 0 - 17 11 1 0 0 0 0 - 18 11 1 0 0 0 0 - 6 9 1 0 0 0 0 - 5 4 1 0 0 0 0 - 11 12 1 0 0 0 0 -M END -> -test2.013 - -$$$$ - - -ISIS- 04090310442D - - 39 40 0 0 0 0 0 0 0 0999 V2000 - 4.4833 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7354 -5.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3584 -6.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7292 -6.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4771 -6.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8541 -6.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6083 -6.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3500 -7.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6000 -6.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9708 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7208 -6.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2500 -6.4334 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 6.7167 -5.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7792 -6.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7792 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4326 -6.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0838 -5.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0814 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4280 -4.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7768 -5.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7250 -4.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 9.7250 -4.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2542 -5.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3708 -4.3834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1250 -4.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4750 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1250 -4.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4292 -7.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0500 -7.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1500 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2292 -5.6625 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - 1.5792 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8750 -5.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8500 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 -7.6125 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 - 2.6000 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6000 -8.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8500 -7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6708 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 6 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 14 2 0 0 0 0 - 12 15 1 0 0 0 0 - 15 20 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 24 1 0 0 0 0 - 20 25 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 27 2 0 0 0 0 - 16 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 28 30 1 0 0 0 0 - 7 31 1 0 0 0 0 - 31 32 1 0 0 0 0 - 31 33 1 0 0 0 0 - 31 34 1 0 0 0 0 - 8 35 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 1 39 1 0 0 0 0 -A 25 -N+ -A 26 -O- -A 28 -N+ -A 30 -O- -A 39 -NH3+ -M END -> -test2.014 - -$$$$ - - -ISIS- 06010513472D - - 13 13 0 0 0 0 0 0 0 0999 V2000 - -1.7548 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7548 0.9967 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -3.0850 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4176 -1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4949 1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2043 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0850 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4176 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8844 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6247 3.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7548 -3.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9163 2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3342 1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 2 0 0 0 0 - 2 5 1 0 0 0 0 - 2 6 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 10 2 0 0 0 0 - 7 11 1 0 0 0 0 - 9 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 8 11 1 0 0 0 0 -M END -> -test2 - -$$$$ - - ACD/Labs1017031104 - - 75 75 0 0 0 0 0 0 0 0 3 V2000 - 10.0908 -9.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9938 -9.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6011 -10.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9938 -8.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1863 -8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5350 -12.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4721 -8.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3752 -8.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9824 -9.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3017 -10.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4942 -10.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9163 -11.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9844 -15.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8541 -15.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9596 -16.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1725 -14.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8477 -15.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5507 -17.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9079 -15.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3927 -14.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2327 -17.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8670 -15.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9147 -18.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6307 -14.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6101 -15.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3404 -15.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5182 -16.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6143 -15.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5298 -15.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0826 -17.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6593 -15.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0119 -14.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7438 -18.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6006 -15.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3888 -19.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2051 -14.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6993 -10.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6024 -10.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2096 -11.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6024 -8.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7948 -9.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1435 -12.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0807 -9.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9837 -9.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5909 -10.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9103 -10.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1027 -10.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5248 -11.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3515 -20.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7935 -20.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4172 -22.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3202 -22.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9275 -24.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3202 -21.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5127 -21.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8614 -25.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4888 -21.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9587 -20.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9367 -26.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5146 -26.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1871 -21.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 18.5048 -20.9086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9467 -20.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5705 -23.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4735 -22.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0807 -24.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4735 -21.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6659 -21.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0147 -25.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6419 -21.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1120 -20.8866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0900 -26.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.6678 -26.2293 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 25.0217 -21.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2658 -20.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 1 0 0 0 - 1 3 1 1 0 0 0 - 2 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 7 9 1 1 0 0 0 - 8 7 1 0 0 0 0 - 10 8 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 9 1 0 0 0 0 - 14 15 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 13 1 0 0 0 0 - 16 14 2 0 0 0 0 - 17 13 2 0 0 0 0 - 18 15 2 0 0 0 0 - 19 17 2 0 0 0 0 - 20 16 2 0 0 0 0 - 21 18 2 0 0 0 0 - 19 22 1 1 0 0 0 - 21 23 1 1 0 0 0 - 20 24 1 1 0 0 0 - 26 27 1 0 0 0 0 - 25 27 1 0 0 0 0 - 26 25 1 0 0 0 0 - 28 26 2 0 0 0 0 - 29 25 2 0 0 0 0 - 30 27 2 0 0 0 0 - 31 29 2 0 0 0 0 - 32 28 2 0 0 0 0 - 33 30 2 0 0 0 0 - 31 34 1 1 0 0 0 - 35 33 1 1 0 0 0 - 32 36 1 1 0 0 0 - 38 39 1 1 0 0 0 - 37 39 1 1 0 0 0 - 38 37 1 0 0 0 0 - 40 38 1 0 0 0 0 - 41 37 1 0 0 0 0 - 42 39 1 0 0 0 0 - 44 45 1 1 0 0 0 - 43 45 1 1 0 0 0 - 44 43 1 0 0 0 0 - 46 44 1 0 0 0 0 - 47 43 1 0 0 0 0 - 48 45 1 0 0 0 0 - 52 53 1 1 0 0 0 - 51 53 1 1 0 0 0 - 52 51 1 0 0 0 0 - 54 52 1 0 0 0 0 - 55 51 1 0 0 0 0 - 56 53 1 0 0 0 0 - 50 55 2 0 0 0 0 - 57 55 1 0 0 0 0 - 49 54 2 0 0 0 0 - 58 54 1 0 0 0 0 - 59 56 2 0 0 0 0 - 60 56 1 0 0 0 0 - 61 57 1 0 0 0 0 - 65 66 1 1 0 0 0 - 64 66 1 1 0 0 0 - 65 64 1 0 0 0 0 - 67 65 1 0 0 0 0 - 68 64 1 0 0 0 0 - 69 66 1 0 0 0 0 - 63 68 2 0 0 0 0 - 70 68 1 0 0 0 0 - 62 67 2 0 0 0 0 - 71 67 1 0 0 0 0 - 72 69 2 0 0 0 0 - 73 69 1 0 0 0 0 - 74 70 1 0 0 0 0 - 75 70 1 0 0 0 0 -M ISO 7 42 13 48 13 61 2 63 17 70 13 74 2 75 2 -M CHG 1 73 -1 -M END -> -test2a.000 - -$$$$ - - -ISIS- 03100312403D - - 12 12 0 0 0 0 0 0 0 0999 V2000 - 3.9168 1.4219 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2021 0.6334 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5375 -0.3767 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5689 -0.6032 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2843 0.1840 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9608 1.1932 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8273 1.8159 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3518 0.1797 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1625 0.8527 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8264 -1.1662 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4042 0.1042 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7958 -0.8875 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5 8 2 0 0 0 0 - 5 6 1 0 0 0 0 - 6 7 1 0 0 0 0 - 1 2 1 0 0 0 0 - 1 6 2 0 0 0 0 - 2 9 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 10 1 0 0 0 0 - 3 4 2 0 0 0 0 - 9 11 1 0 0 0 0 - 4 5 1 0 0 0 0 - 10 12 2 0 0 0 0 -M END -> -Test2a.001 - -$$$$ - - ACD/Labs0112051848 - -107 88 0 0 0 0 0 0 0 0 7 V2000 - 2.1753 -16.4750 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7533 -16.4750 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.0595 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5617 -2.2854 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.1397 -2.2854 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3908 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9725 -3.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2518 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9493 -2.1727 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.5273 -2.1727 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 8.7915 -3.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6193 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7052 -2.7137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 22.2831 -2.7137 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 24.1880 -2.6348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 25.7659 -2.6348 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 19.7020 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.0928 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -5.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0207 -5.9772 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.5986 -5.9772 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6005 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -7.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -6.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6337 -6.0899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.2117 -6.0899 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.9218 -7.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8072 -6.1688 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 15.3852 -6.1688 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.1209 -6.0899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.6989 -6.0899 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 17.0420 -7.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.7020 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5892 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7502 -9.9995 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.3281 -9.9995 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.5892 -10.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -9.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -10.1348 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 14.6187 -10.1348 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 13.0408 -8.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9700 -10.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0408 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7008 -9.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7503 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5618 -9.8417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 23.1397 -9.8417 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 25.0897 -9.7290 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 26.6676 -9.7290 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 25.0108 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4797 -10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3300 -12.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4711 -13.6275 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0491 -13.6275 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3300 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8650 -13.1879 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 11.4430 -13.1879 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0508 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9813 -14.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5110 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0723 -13.0752 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6503 -13.0752 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 13.5705 -13.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9302 -13.2555 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 21.7787 -14.3263 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 22.2070 -12.3200 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 23.7962 -13.1090 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 19.4315 -14.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.7628 -14.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4728 -16.3285 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 9.0508 -16.3285 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 11.1697 -16.2496 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7477 -16.2496 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.9205 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -17.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9174 -12.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0585 -13.7627 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 8.6365 -13.7627 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.9174 -14.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3776 -15.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2136 -8.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3745 -9.7628 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.9524 -9.7628 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2136 -10.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7446 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9325 -4.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1917 -1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4722 -0.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6300 -2.5334 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.2080 -2.5334 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 14.4722 -3.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3000 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1547 -10.2587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.7327 -10.2587 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 17.1547 -8.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0840 -10.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1547 -11.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8147 -9.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 7 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 6 9 2 0 0 0 0 - 14 13 1 0 0 0 0 - 12 13 1 0 0 0 0 - 15 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 10 14 1 0 0 0 0 - 13 16 1 0 0 0 0 - 19 18 1 0 0 0 0 - 21 20 1 0 0 0 0 - 19 20 2 0 0 0 0 - 17 18 1 0 0 0 0 - 22 18 2 0 0 0 0 - 23 21 2 0 0 0 0 - 26 25 2 0 0 0 0 - 24 25 1 0 0 0 0 - 27 25 1 0 0 0 0 - 28 26 1 0 0 0 0 - 31 30 2 0 0 0 0 - 29 30 2 0 0 0 0 - 32 31 1 0 0 0 0 - 34 33 2 0 0 0 0 - 36 35 2 0 0 0 0 - 34 35 1 0 0 0 0 - 37 35 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 - 40 33 1 0 0 0 0 - 43 42 1 0 0 0 0 - 41 42 1 0 0 0 0 - 44 42 2 0 0 0 0 - 45 43 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 46 1 0 0 0 0 - 49 46 1 0 0 0 0 - 50 46 1 0 0 0 0 - 51 47 1 0 0 0 0 - 54 53 1 0 0 0 0 - 56 55 1 0 0 0 0 - 54 55 1 0 0 0 0 - 57 55 2 0 0 0 0 - 58 53 2 0 0 0 0 - 52 53 1 0 0 0 0 - 61 60 1 0 0 0 0 - 59 60 1 0 0 0 0 - 62 60 1 0 0 0 0 - 63 61 2 0 0 0 0 - 65 64 1 0 0 0 0 - 66 64 1 0 0 0 0 - 67 65 1 0 0 0 0 - 68 65 1 0 0 0 0 - 70 69 1 0 0 0 0 - 71 69 2 0 0 0 0 - 72 70 2 0 0 0 0 - 74 73 1 0 0 0 0 - 76 75 1 0 0 0 0 - 74 75 2 0 0 0 0 - 77 73 2 0 0 0 0 - 78 76 2 0 0 0 0 - 80 79 2 0 0 0 0 - 82 81 2 0 0 0 0 - 80 81 1 0 0 0 0 - 83 79 1 0 0 0 0 - 84 82 1 0 0 0 0 - 87 86 1 0 0 0 0 - 85 86 1 0 0 0 0 - 88 86 1 0 0 0 0 - 89 87 1 0 0 0 0 - 92 91 1 0 0 0 0 - 90 91 1 0 0 0 0 - 93 91 2 0 0 0 0 - 94 92 1 0 0 0 0 - 99 98 1 0 0 0 0 - 97 98 1 0 0 0 0 -100 98 1 0 0 0 0 - 96 99 1 0 0 0 0 - 95 99 1 0 0 0 0 - 98101 1 0 0 0 0 -103102 1 0 0 0 0 -104102 1 0 0 0 0 -105102 1 0 0 0 0 -106102 1 0 0 0 0 -107103 1 0 0 0 0 -M CHG 8 1 1 2 -1 6 1 7 -1 13 1 14 -1 18 1 19 -1 -M CHG 8 20 1 21 -1 25 1 26 -1 30 1 31 -1 33 1 34 -1 -M CHG 8 35 1 36 -1 42 1 43 -1 46 1 47 -1 53 1 54 -1 -M CHG 8 55 1 56 -1 60 1 61 -1 64 1 65 -1 69 1 70 -1 -M CHG 8 73 1 74 -1 75 1 76 -1 79 1 80 -1 81 1 82 -1 -M CHG 8 86 1 87 -1 91 1 92 -1 98 1 99 -1 102 1 103 -1 -M END -> -test2a - -$$$$ - - -ISIS- 10220313312D - - 31 31 0 0 0 0 0 0 0 0999 V2000 - 0.2325 1.4548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8645 1.6382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -1.2572 0.3980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -2.8645 2.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3280 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3233 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1261 -4.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0042 -4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1013 -4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6858 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9894 -4.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3076 -5.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0496 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4656 -3.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6256 -6.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0087 -3.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9436 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2276 -2.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5068 -9.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9352 -9.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5589 -11.7846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.5381 -11.6011 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.0692 -12.8414 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - -0.5381 -10.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6544 -10.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0031 -14.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6305 -9.9719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1004 -9.6343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0784 -14.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6563 -14.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3288 -10.7227 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 11 7 2 0 0 0 0 - 12 9 2 0 0 0 0 - 13 11 2 0 0 0 0 - 14 10 2 0 0 0 0 - 15 12 2 0 0 0 0 - 13 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 14 18 1 0 0 0 0 - 2 3 1 0 0 0 0 - 1 3 1 0 0 0 0 - 2 1 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 3 1 0 0 0 0 - 8 9 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 7 1 0 0 0 0 - 10 8 2 0 0 0 0 - 22 23 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 21 1 0 0 0 0 - 24 22 1 0 0 0 0 - 25 21 1 0 0 0 0 - 26 23 1 0 0 0 0 - 20 25 2 0 0 0 0 - 27 25 1 0 0 0 0 - 19 24 2 0 0 0 0 - 28 24 1 0 0 0 0 - 29 26 2 0 0 0 0 - 30 26 1 0 0 0 0 - 31 27 1 0 0 0 0 -M ISO 1 31 2 -M END -> -test2b.000 - -$$$$ - - ACD/Labs0112051745 - -117 96 0 0 0 0 0 0 0 0 7 V2000 - 1.9947 -23.8140 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 3.2796 -23.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2940 -23.8140 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 1.0595 -24.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0608 -24.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2652 -27.2653 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7192 -27.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7336 -27.2653 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 3.7195 -26.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3300 -27.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -26.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7795 -29.9964 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2334 -29.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3042 -29.9964 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 1.6005 -29.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6005 -30.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -29.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2528 -34.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7068 -34.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7776 -34.5387 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 2.1303 -33.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -35.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -33.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0595 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4754 -20.4805 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0534 -20.4805 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 1.6005 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -21.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1529 -20.2438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7309 -20.2438 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0508 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -19.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1655 -20.1311 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 12.7434 -20.1311 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 16.2713 -19.9283 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 17.8493 -19.9283 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 19.7992 -19.6465 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 21.3772 -19.6465 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 15.4415 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -18.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9879 -22.8221 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.2728 -22.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2872 -22.8221 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 6.0526 -23.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0539 -23.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -22.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9472 -23.6900 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 13.2321 -23.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2465 -23.6900 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 19.7694 -23.5547 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 21.0543 -23.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0687 -23.5547 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 18.8342 -24.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4131 -22.3825 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 25.6980 -22.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7124 -22.3825 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 27.4792 -23.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7349 -27.1413 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.1889 -27.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2033 -27.1413 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 10.1892 -26.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -26.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1144 -26.9722 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 16.5684 -26.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5828 -26.9722 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5686 -26.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -26.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5358 -26.8595 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 21.9898 -26.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0042 -26.8595 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 21.9901 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.1723 -25.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5954 -29.7259 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 10.0494 -29.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1201 -29.7259 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -28.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -29.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5466 -29.5456 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 16.0006 -29.5456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0713 -29.5456 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 20.3963 -29.5794 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 21.8503 -29.5794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9211 -29.5794 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 8.4150 -32.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8690 -32.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9398 -32.2394 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 1.8597 -31.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7795 -32.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2334 -32.3070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3042 -32.3070 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 6.9205 -31.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8597 -32.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7945 -32.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2485 -32.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3193 -32.1718 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 18.6425 -32.2131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7795 -32.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2335 -32.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3043 -32.1718 0.0000 C 0 0 0 0 0 2 0 0 0 0 0 0 - 8.4150 -34.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8690 -34.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9398 -34.2457 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 18.9018 -34.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5804 -34.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0344 -34.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1051 -34.1104 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 20.7795 -34.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2335 -34.1781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3043 -34.1781 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 13.5818 -21.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0130 -22.3713 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 16.2979 -22.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3123 -22.3713 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 3 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 1 0 0 0 0 - 9 7 1 0 0 0 0 - 10 6 1 0 0 0 0 - 11 6 1 0 0 0 0 - 12 8 1 0 0 0 0 - 13 8 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 14 1 0 0 0 0 - 18 14 1 0 0 0 0 - 19 16 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 - 23 20 1 0 0 0 0 - 24 20 1 0 0 0 0 - 25 22 1 0 0 0 0 - 28 27 1 0 0 0 0 - 29 27 1 0 0 0 0 - 30 28 1 0 0 0 0 - 26 27 1 0 0 0 0 - 33 32 1 0 0 0 0 - 31 32 2 0 0 0 0 - 34 33 1 0 0 0 0 - 37 36 1 0 0 0 0 - 35 36 1 0 0 0 0 - 39 38 1 0 0 0 0 - 41 40 1 0 0 0 0 - 39 40 1 0 0 0 0 - 42 38 2 0 0 0 0 - 43 41 1 0 0 0 0 - 45 44 1 0 0 0 0 - 46 45 1 0 0 0 0 - 47 44 1 0 0 0 0 - 48 46 1 0 0 0 0 - 49 46 1 0 0 0 0 - 51 50 1 0 0 0 0 - 52 51 1 0 0 0 0 - 54 53 1 0 0 0 0 - 55 54 1 0 0 0 0 - 56 53 1 0 0 0 0 - 58 57 1 0 0 0 0 - 59 58 1 0 0 0 0 - 60 59 2 0 0 0 0 - 55 57 1 0 0 0 0 - 62 61 1 0 0 0 0 - 63 62 1 0 0 0 0 - 64 62 1 0 0 0 0 - 65 61 2 0 0 0 0 - 66 63 2 0 0 0 0 - 68 67 1 0 0 0 0 - 69 68 1 0 0 0 0 - 70 68 1 0 0 0 0 - 69 71 1 0 0 0 0 - 73 72 1 0 0 0 0 - 74 73 1 0 0 0 0 - 75 73 1 0 0 0 0 - 71 72 1 0 0 0 0 - 76 71 1 0 0 0 0 - 78 77 1 0 0 0 0 - 79 78 2 0 0 0 0 - 80 77 2 0 0 0 0 - 83 82 1 0 0 0 0 - 84 83 2 0 0 0 0 - 81 84 1 0 0 0 0 - 86 85 1 0 0 0 0 - 87 86 2 0 0 0 0 - 81 85 2 0 0 0 0 - 89 88 2 0 0 0 0 - 90 89 1 0 0 0 0 - 93 92 2 0 0 0 0 - 94 93 1 0 0 0 0 - 91 92 1 0 0 0 0 - 95 94 1 0 0 0 0 - 96 92 1 0 0 0 0 - 98 97 2 0 0 0 0 - 99 98 1 0 0 0 0 - 99100 1 0 0 0 0 -102101 2 0 0 0 0 -103102 1 0 0 0 0 -100101 2 0 0 0 0 -105104 2 0 0 0 0 -106105 1 0 0 0 0 -109108 2 0 0 0 0 -110109 1 0 0 0 0 -107110 1 0 0 0 0 -112111 2 0 0 0 0 -113112 1 0 0 0 0 -107111 2 0 0 0 0 -116115 1 0 0 0 0 -117116 1 0 0 0 0 -114115 1 0 0 0 0 -M CHG 8 1 -1 3 1 6 -1 8 1 14 -1 16 1 27 1 28 -1 -M RAD 4 22 1 106 1 110 1 113 1 -M CHG 8 32 1 33 -1 36 1 37 -1 38 1 39 -1 40 1 41 -1 -M CHG 8 44 -1 46 1 50 -1 52 1 53 -1 55 1 57 -1 59 1 -M CHG 8 61 -1 63 1 67 -1 69 1 72 -1 74 1 77 -1 79 1 -M CHG 6 82 -1 84 1 85 -1 87 1 115 -1 117 1 -M END -> -test2b - -$$$$ - - ACD/Labs0321041108 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 2.4008 -26.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -27.9525 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.4008 -29.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -28.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -26.6225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -29.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3200 -25.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -25.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -27.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -29.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -30.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -31.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 7 5 2 0 0 0 0 - 8 5 1 0 0 0 0 - 9 5 2 0 0 0 0 - 10 6 2 0 0 0 0 - 11 6 2 0 0 0 0 - 12 6 1 0 0 0 0 -M CHG 1 2 1 -M END -> -test2SO3 - -$$$$ - - ACD/Labs0312041326 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 9.0508 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -19.4315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7915 -19.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -19.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -18.6425 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.2518 -18.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -18.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -21.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -21.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -23.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 -M CHG 2 3 1 7 1 -M END -> -test3.000 - -$$$$ - - ACD/Labs0615041031 - - 14 15 0 0 0 0 0 0 0 0 3 V2000 - 4.2605 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -3.1897 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -11.4515 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -13.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 1 1 1 0 0 0 - 6 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 -M CHG 1 8 1 -M ISO 2 12 14 14 2 -M END -> -test3.001 - -$$$$ - - -ISIS- 03100313053D - -146149 0 0 0 0 0 0 0 0999 V2000 - -2.3021 -5.2139 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2336 -5.7287 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2431 -6.7930 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3405 -7.3411 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4089 -6.8278 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3883 -5.7682 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3669 -5.4595 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2352 -6.3275 0.4905 Na 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4002 -7.1773 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1463 -5.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1714 -7.3098 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1060 -5.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.0564 -6.7126 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9375 2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8750 2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9917 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9750 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9125 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8500 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8167 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8333 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0419 2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0315 0.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7679 2.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7581 0.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9875 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9250 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0417 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0250 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9625 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9000 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8667 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8833 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0919 -0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0815 -2.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8179 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.8081 -2.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2395 1.9236 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3081 1.4088 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2985 0.3445 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2011 -0.2036 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1328 0.3097 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1533 1.3693 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1747 1.6780 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1415 -0.0398 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3954 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3702 -0.1723 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4357 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4853 0.4249 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6381 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5456 -0.8130 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5667 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4667 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5917 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6250 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6083 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3998 2.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4101 0.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6737 2.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6836 0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5667 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5833 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6458 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7083 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7417 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7250 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5165 -0.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5268 -2.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7904 -0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8002 -2.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3771 -9.5681 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3086 -10.0828 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3181 -11.1471 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4155 -11.6953 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4839 -11.1820 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4633 -10.1224 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4419 -9.8136 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1602 -10.6816 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4752 -11.5315 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2213 -9.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2464 -11.6640 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1810 -10.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -5.1314 -11.0668 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5812 -4.9806 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6498 -5.4953 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6402 -6.5596 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5428 -7.1078 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4745 -6.5945 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4950 -5.5349 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5164 -5.2261 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1186 -6.0941 0.4905 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4831 -6.9440 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7371 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7119 -7.0765 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7773 -5.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8270 -6.4793 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1131 -4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3395 -4.9348 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4081 -5.4495 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3985 -6.5138 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3011 -7.0619 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2328 -6.5486 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2533 -5.4890 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2747 -5.1803 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.8769 -6.0483 0.4905 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2415 -6.8982 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4954 -4.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4702 -7.0307 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5357 -5.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5853 -6.4334 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6964 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7623 -7.8422 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1854 -9.4473 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2539 -9.9620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2444 -11.0263 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1470 -11.5744 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0786 -11.0611 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0992 -10.0015 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1206 -9.6928 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7227 -10.5608 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0873 -11.4107 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3412 -9.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3161 -11.5432 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3815 -9.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4311 -10.9459 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8006 -8.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1687 -9.3514 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2373 -9.8662 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2277 -10.9305 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1303 -11.4786 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0620 -10.9653 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0825 -9.9057 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1039 -9.5970 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7061 -10.4650 0.4905 Sn 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0706 -11.3148 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3246 -9.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2994 -11.4473 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3648 -9.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4145 -10.8501 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6672 -8.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4831 -12.0589 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68 69 2 0 0 0 0 - 69 67 1 0 0 0 0 - 2 10 1 0 0 0 0 - 64 70 1 0 0 0 0 - 30 31 2 0 0 0 0 - 68 71 1 0 0 0 0 - 70 71 2 0 0 0 0 - 31 29 1 0 0 0 0 - 66 72 1 0 0 0 0 - 67 73 1 0 0 0 0 - 26 32 1 0 0 0 0 - 70 74 1 0 0 0 0 - 3 11 1 0 0 0 0 - 71 75 1 0 0 0 0 - 30 33 1 0 0 0 0 - 32 33 2 0 0 0 0 - 28 34 2 0 0 0 0 - 10 12 2 0 0 0 0 - 29 35 2 0 0 0 0 - 32 36 1 0 0 0 0 - 11 13 2 0 0 0 0 - 77 78 1 0 0 0 0 - 78 79 2 0 0 0 0 - 79 80 1 0 0 0 0 - 80 84 1 0 0 0 0 - 80 81 2 0 0 0 0 - 81 82 1 0 0 0 0 - 82 83 1 0 0 0 0 - 83 84 1 0 0 0 0 - 76 77 2 0 0 0 0 - 76 81 1 0 0 0 0 - 33 37 1 0 0 0 0 - 77 85 1 0 0 0 0 - 78 86 1 0 0 0 0 - 85 87 2 0 0 0 0 - 14 15 1 0 0 0 0 - 86 88 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 1 0 0 0 0 - 39 40 1 0 0 0 0 - 40 41 2 0 0 0 0 - 41 42 1 0 0 0 0 - 42 45 2 0 0 0 0 - 90 91 1 0 0 0 0 - 91 92 2 0 0 0 0 - 92 93 1 0 0 0 0 - 93 97 1 0 0 0 0 - 93 94 2 0 0 0 0 - 94 95 1 0 0 0 0 - 96 97 1 0 0 0 0 - 89 90 2 0 0 0 0 - 89 94 1 0 0 0 0 - 42 43 1 0 0 0 0 - 90 98 1 0 0 0 0 - 43 44 1 0 0 0 0 - 91 99 1 0 0 0 0 - 38 39 1 0 0 0 0 - 98100 2 0 0 0 0 - 38 43 2 0 0 0 0 - 99101 2 0 0 0 0 - 98102 1 0 0 0 0 - 39 46 2 0 0 0 0 - 18 19 1 0 0 0 0 - 40 47 1 0 0 0 0 - 19 17 1 0 0 0 0 - 46 48 1 0 0 0 0 - 47 49 2 0 0 0 0 - 14 20 1 0 0 0 0 - 46 50 1 0 0 0 0 -104105 1 0 0 0 0 -105106 2 0 0 0 0 -106107 1 0 0 0 0 -107111 1 0 0 0 0 -107108 2 0 0 0 0 -108109 1 0 0 0 0 -110111 1 0 0 0 0 -103104 2 0 0 0 0 -103108 1 0 0 0 0 - 2 3 1 0 0 0 0 -104112 1 0 0 0 0 - 47 51 1 0 0 0 0 -105113 1 0 0 0 0 - 18 21 1 0 0 0 0 -112114 2 0 0 0 0 - 20 21 2 0 0 0 0 -113115 2 0 0 0 0 - 52 53 2 0 0 0 0 -112116 1 0 0 0 0 - 3 4 2 0 0 0 0 -113117 1 0 0 0 0 - 53 54 1 0 0 0 0 - 16 22 2 0 0 0 0 - 54 55 1 0 0 0 0 - 4 5 1 0 0 0 0 - 17 23 2 0 0 0 0 - 56 57 2 0 0 0 0 - 57 55 1 0 0 0 0 - 5 9 1 0 0 0 0 - 52 58 1 0 0 0 0 -119120 1 0 0 0 0 -120121 2 0 0 0 0 -121122 1 0 0 0 0 -122126 1 0 0 0 0 -122123 2 0 0 0 0 -123124 1 0 0 0 0 -124125 1 0 0 0 0 -125126 1 0 0 0 0 -118119 2 0 0 0 0 -118123 1 0 0 0 0 - 20 24 1 0 0 0 0 -119127 1 0 0 0 0 - 56 59 1 0 0 0 0 -120128 1 0 0 0 0 - 58 59 1 0 0 0 0 -127129 2 0 0 0 0 - 5 6 2 0 0 0 0 -128130 2 0 0 0 0 - 54 60 2 0 0 0 0 -127131 1 0 0 0 0 - 21 25 1 0 0 0 0 - 55 61 2 0 0 0 0 - 6 7 1 0 0 0 0 - 58 62 2 0 0 0 0 - 8 9 1 0 0 0 0 - 59 63 2 0 0 0 0 - 26 27 2 0 0 0 0 - 1 2 2 0 0 0 0 - 64 65 2 0 0 0 0 -133134 1 0 0 0 0 -134135 2 0 0 0 0 -135136 1 0 0 0 0 -136140 1 0 0 0 0 -136137 2 0 0 0 0 -137138 1 0 0 0 0 -138139 1 0 0 0 0 -139140 1 0 0 0 0 -132133 2 0 0 0 0 -132137 1 0 0 0 0 - 27 28 1 0 0 0 0 -133141 1 0 0 0 0 - 65 66 1 0 0 0 0 -134142 1 0 0 0 0 - 1 6 1 0 0 0 0 -141143 2 0 0 0 0 - 66 67 2 0 0 0 0 -142144 2 0 0 0 0 - 28 29 1 0 0 0 0 -141145 1 0 0 0 0 -142146 1 0 0 0 0 -M END -> -test3.002 - -$$$$ - - -ISIS- 09260314402D - - 50 56 0 0 0 0 0 0 0 0999 V2000 - 6.1508 -12.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1100 -14.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1335 -15.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1454 -12.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0806 -15.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1417 -12.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3917 -16.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8575 -15.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8711 -13.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8688 -12.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3156 -12.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8971 -11.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8346 -15.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9878 -15.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6184 -15.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8973 -12.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4288 -14.1008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.1134 -12.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3250 -14.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -1.4125 -13.9333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.3083 -15.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5333 -12.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5333 -14.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6375 -13.1208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5417 -15.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5008 -18.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4600 -19.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4835 -20.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4954 -17.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4306 -21.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4917 -17.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7417 -21.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2075 -20.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2211 -19.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2188 -18.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9656 -17.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2471 -17.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1846 -21.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3378 -20.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9684 -20.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2473 -17.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7788 -19.2883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 3.4634 -17.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6750 -19.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.0625 -19.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.9583 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1833 -17.9000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1833 -20.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9875 -18.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8917 -20.3375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 20 23 1 6 0 0 0 - 19 24 1 1 0 0 0 - 10 12 1 0 0 0 0 - 19 25 1 6 0 0 0 - 1 6 1 0 0 0 0 - 8 13 1 0 0 0 0 - 14 7 1 0 0 0 0 - 3 7 1 0 0 0 0 - 26 27 2 0 0 0 0 - 27 28 2 0 0 0 0 - 26 29 1 1 0 0 0 - 28 30 1 6 0 0 0 - 1 2 2 0 0 0 0 - 26 31 1 0 0 0 0 - 2 3 2 0 0 0 0 - 28 32 1 0 0 0 0 - 1 4 1 1 0 0 0 - 17 14 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 16 1 1 0 0 0 - 33 46 1 6 0 0 0 - 35 36 1 1 0 0 0 - 34 35 2 0 0 0 0 - 33 34 2 0 0 0 0 - 17 15 1 6 0 0 0 - 35 37 1 0 0 0 0 - 15 13 1 0 0 0 0 - 33 38 1 0 0 0 0 - 16 12 1 0 0 0 0 - 39 32 1 0 0 0 0 - 6 18 1 0 0 0 0 - 3 5 1 6 0 0 0 - 19 4 1 0 0 0 0 - 5 19 1 0 0 0 0 - 42 39 1 0 0 0 0 - 42 43 1 0 0 0 0 - 42 41 1 1 0 0 0 - 42 40 1 6 0 0 0 - 40 38 1 0 0 0 0 - 41 37 1 0 0 0 0 - 31 43 1 0 0 0 0 - 8 21 1 6 0 0 0 - 44 29 1 0 0 0 0 - 30 44 1 0 0 0 0 - 20 11 1 0 0 0 0 - 45 36 1 0 0 0 0 - 10 11 1 1 0 0 0 - 45 46 1 0 0 0 0 - 20 21 1 0 0 0 0 - 45 47 1 1 0 0 0 - 9 10 2 0 0 0 0 - 45 48 1 6 0 0 0 - 20 22 1 1 0 0 0 - 44 49 1 1 0 0 0 - 8 9 2 0 0 0 0 - 44 50 1 6 0 0 0 -M END -> -test3 - -$$$$ - - -ISIS- 09260314522D - - 58 64 0 0 0 0 0 0 0 0999 V2000 - -0.0417 -5.5708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.8000 -4.7458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8050 -4.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7767 -5.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7919 -6.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4746 -4.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4306 -7.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1208 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2917 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2325 -6.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2419 -5.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2397 -4.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4427 -4.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9346 -4.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8929 -6.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3461 -6.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4226 -6.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6098 -4.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9704 -5.7758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.4301 -4.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4458 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2333 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1417 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6792 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6500 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7958 -5.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.6792 -5.1458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6167 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0708 -9.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.6875 -9.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6875 -10.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9175 -9.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8892 -10.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9044 -10.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5871 -8.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5431 -11.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2333 -8.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4042 -11.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3450 -10.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3544 -10.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3522 -9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5552 -8.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0471 -8.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0054 -11.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4586 -11.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5351 -11.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7223 -9.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0829 -10.1549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 4.5426 -9.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5583 -11.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3458 -9.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2542 -11.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7917 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7625 -10.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9083 -10.2208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.7917 -9.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7292 -10.8958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 27 28 1 1 0 0 0 - 4 7 1 1 0 0 0 - 27 29 1 6 0 0 0 - 23 27 1 0 0 0 0 - 24 27 1 0 0 0 0 - 13 15 1 0 0 0 0 - 6 8 1 6 0 0 0 - 30 31 1 1 0 0 0 - 11 16 1 0 0 0 0 - 30 32 1 6 0 0 0 - 1 2 1 1 0 0 0 - 17 10 1 0 0 0 0 - 4 9 1 0 0 0 0 - 6 10 1 0 0 0 0 - 33 34 2 0 0 0 0 - 34 35 2 0 0 0 0 - 33 36 1 1 0 0 0 - 35 37 1 6 0 0 0 - 1 3 1 6 0 0 0 - 33 38 1 0 0 0 0 - 20 17 1 0 0 0 0 - 35 39 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 19 1 1 0 0 0 - 20 18 1 6 0 0 0 - 18 16 1 0 0 0 0 - 40 51 1 6 0 0 0 - 42 43 1 1 0 0 0 - 41 42 2 0 0 0 0 - 40 41 2 0 0 0 0 - 19 15 1 0 0 0 0 - 42 44 1 0 0 0 0 - 9 21 1 0 0 0 0 - 40 45 1 0 0 0 0 - 46 39 1 0 0 0 0 - 4 5 2 0 0 0 0 - 7 23 1 0 0 0 0 - 5 6 2 0 0 0 0 - 8 24 1 0 0 0 0 - 49 46 1 0 0 0 0 - 49 50 1 0 0 0 0 - 49 48 1 1 0 0 0 - 49 47 1 6 0 0 0 - 47 45 1 0 0 0 0 - 48 44 1 0 0 0 0 - 38 50 1 0 0 0 0 - 11 22 1 6 0 0 0 - 25 14 1 0 0 0 0 - 36 52 1 0 0 0 0 - 13 14 1 1 0 0 0 - 37 53 1 0 0 0 0 - 26 22 1 0 0 0 0 - 54 43 1 0 0 0 0 - 1 25 1 0 0 0 0 - 55 51 1 0 0 0 0 - 30 54 1 0 0 0 0 - 30 55 1 0 0 0 0 - 1 26 1 0 0 0 0 - 12 13 2 0 0 0 0 - 56 57 1 1 0 0 0 - 11 12 2 0 0 0 0 - 56 58 1 6 0 0 0 - 52 56 1 0 0 0 0 - 53 56 1 0 0 0 0 -M END -> -test3a - -$$$$ - - ACD/Labs0312041333 - - 14 13 0 0 0 0 0 0 0 0 2 V2000 - 9.0508 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -17.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -19.4315 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7915 -19.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -19.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -18.6425 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.2518 -18.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -18.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3213 -21.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -21.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -23.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8410 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -22.6325 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 11 1 0 0 0 0 - 14 13 1 0 0 0 0 -M CHG 2 3 1 7 1 -M END -> -test4.000 - -$$$$ - - ACD/Labs0615041104 - - 14 15 0 0 0 0 0 0 0 0 3 V2000 - 4.2605 -3.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -5.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -8.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7815 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2418 -3.1897 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5123 -11.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.6425 -11.4515 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -11.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2605 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2505 -13.5818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 1 0 0 0 0 - 7 5 1 0 0 0 0 - 6 7 2 0 0 0 0 - 2 1 1 1 0 0 0 - 6 8 1 1 0 0 0 - 9 7 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 3 1 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 2 0 0 0 0 - 14 12 1 0 0 0 0 -M CHG 1 8 1 -M ISO 1 14 2 -M END -> -test4.001 - -$$$$ - - -ISIS- 03100317233D - - 18 20 0 0 0 0 0 0 0 0999 V2000 - -3.5238 -10.8837 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3426 -11.3663 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3694 -12.3265 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5605 -12.8293 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5844 -13.7743 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7191 -12.3503 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7052 -11.3686 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8195 -10.8576 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8113 -10.0117 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9430 -11.3836 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9642 -12.3691 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8559 -12.8691 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8799 -13.7132 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1263 -12.8565 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1403 -13.8044 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7211 -12.3743 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7376 -11.4117 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0934 -10.9155 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 7 2 0 0 0 0 - 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 6 1 0 0 0 0 - 6 12 2 0 0 0 0 - 6 7 1 0 0 0 0 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 8 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 18 1 0 0 0 0 - 11 14 1 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 -M END -> -test4.002 - -$$$$ - - -ISIS- 09260314432D - - 58 64 0 0 0 0 0 0 0 0999 V2000 - 13.3800 -5.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3517 -6.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3669 -7.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0496 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0056 -7.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6958 -4.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.8667 -7.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.8075 -7.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8169 -6.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8147 -5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0177 -4.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5096 -4.7847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.4679 -7.4847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.9211 -7.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9976 -7.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1848 -5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5454 -6.2841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.0051 -5.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8458 -6.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2792 -6.1708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.0208 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5208 -5.3458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5208 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7292 -5.6208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6667 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4036 -3.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3196 -8.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8142 -4.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0855 -8.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2175 -10.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1934 -11.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2085 -12.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8912 -10.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8473 -12.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5375 -10.1625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.7083 -12.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.6492 -12.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6586 -11.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6563 -10.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8594 -10.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3512 -9.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.3096 -12.6722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.7586 -12.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8392 -12.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0265 -10.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3829 -11.4716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.8467 -10.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6875 -11.5042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.1167 -11.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 8.8625 -12.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3625 -10.5333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3625 -11.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5708 -10.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5083 -12.1792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2473 -9.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1613 -13.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6570 -9.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9275 -13.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 27 1 6 0 0 0 - 6 28 1 1 0 0 0 - 14 7 1 0 0 0 0 - 7 29 1 6 0 0 0 - 3 7 1 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 2 0 0 0 0 - 1 4 1 1 0 0 0 - 17 14 1 0 0 0 0 - 30 31 2 0 0 0 0 - 31 32 2 0 0 0 0 - 30 33 1 1 0 0 0 - 32 34 1 6 0 0 0 - 17 18 1 0 0 0 0 - 30 35 1 0 0 0 0 - 17 16 1 1 0 0 0 - 32 36 1 0 0 0 0 - 17 15 1 6 0 0 0 - 15 13 1 0 0 0 0 - 16 12 1 0 0 0 0 - 6 18 1 0 0 0 0 - 37 50 1 6 0 0 0 - 39 40 1 1 0 0 0 - 38 39 2 0 0 0 0 - 37 38 2 0 0 0 0 - 3 5 1 6 0 0 0 - 39 41 1 0 0 0 0 - 19 4 1 0 0 0 0 - 37 42 1 0 0 0 0 - 5 19 1 0 0 0 0 - 43 36 1 0 0 0 0 - 8 21 1 6 0 0 0 - 20 11 1 0 0 0 0 - 10 11 1 1 0 0 0 - 20 21 1 0 0 0 0 - 46 43 1 0 0 0 0 - 46 47 1 0 0 0 0 - 46 45 1 1 0 0 0 - 46 44 1 6 0 0 0 - 44 42 1 0 0 0 0 - 45 41 1 0 0 0 0 - 35 47 1 0 0 0 0 - 9 10 2 0 0 0 0 - 48 33 1 0 0 0 0 - 34 48 1 0 0 0 0 - 20 22 1 1 0 0 0 - 49 40 1 0 0 0 0 - 8 9 2 0 0 0 0 - 49 50 1 0 0 0 0 - 20 23 1 6 0 0 0 - 49 51 1 1 0 0 0 - 49 52 1 6 0 0 0 - 19 24 1 1 0 0 0 - 48 53 1 1 0 0 0 - 10 12 1 0 0 0 0 - 48 54 1 6 0 0 0 - 19 25 1 6 0 0 0 - 41 55 1 1 0 0 0 - 1 6 1 0 0 0 0 - 42 56 1 6 0 0 0 - 12 26 1 1 0 0 0 - 35 57 1 6 0 0 0 - 8 13 1 0 0 0 0 - 36 58 1 1 0 0 0 -M END -> -test4 - -$$$$ - - -ISIS- 09260314542D - - 66 72 0 0 0 0 0 0 0 0999 V2000 - 7.3208 -5.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.6625 -4.4208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6625 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4008 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3767 -5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3877 -6.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9829 -4.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9431 -6.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8042 -4.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.9542 -6.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 9.2992 -5.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3044 -5.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3022 -4.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6094 -4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9054 -4.0139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.8721 -6.3597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.1336 -6.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3309 -6.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4931 -4.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8079 -5.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.2051 -4.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6125 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6417 -4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5625 -6.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9458 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9208 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1292 -5.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.8958 -4.7667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8417 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7993 -3.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9210 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7214 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1718 -7.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4083 -9.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.7458 -8.9958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7458 -10.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4842 -9.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4600 -9.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4752 -10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0662 -8.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0306 -10.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8917 -8.7542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.0375 -11.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.3825 -10.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3919 -9.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3897 -9.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6969 -8.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9929 -8.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.9554 -10.9347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.2170 -10.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4142 -10.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5806 -8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8913 -9.8924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 11.2926 -8.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7000 -10.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7250 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6458 -10.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0333 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0083 -10.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2125 -9.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.9833 -9.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9292 -10.5375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8868 -7.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2552 -11.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8068 -11.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0098 -7.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9 31 1 1 0 0 0 - 11 16 1 0 0 0 0 - 16 32 1 6 0 0 0 - 1 2 1 1 0 0 0 - 10 33 1 6 0 0 0 - 17 10 1 0 0 0 0 - 4 9 1 0 0 0 0 - 34 35 1 1 0 0 0 - 34 36 1 6 0 0 0 - 6 10 1 0 0 0 0 - 1 3 1 6 0 0 0 - 20 17 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 19 1 1 0 0 0 - 37 38 2 0 0 0 0 - 38 39 2 0 0 0 0 - 37 40 1 1 0 0 0 - 39 41 1 6 0 0 0 - 20 18 1 6 0 0 0 - 37 42 1 0 0 0 0 - 18 16 1 0 0 0 0 - 39 43 1 0 0 0 0 - 19 15 1 0 0 0 0 - 9 21 1 0 0 0 0 - 4 5 2 0 0 0 0 - 44 55 1 6 0 0 0 - 46 47 1 1 0 0 0 - 45 46 2 0 0 0 0 - 44 45 2 0 0 0 0 - 7 23 1 0 0 0 0 - 46 48 1 0 0 0 0 - 5 6 2 0 0 0 0 - 44 49 1 0 0 0 0 - 8 24 1 0 0 0 0 - 50 43 1 0 0 0 0 - 11 22 1 6 0 0 0 - 25 14 1 0 0 0 0 - 13 14 1 1 0 0 0 - 26 22 1 0 0 0 0 - 53 50 1 0 0 0 0 - 53 54 1 0 0 0 0 - 53 52 1 1 0 0 0 - 53 51 1 6 0 0 0 - 51 49 1 0 0 0 0 - 52 48 1 0 0 0 0 - 42 54 1 0 0 0 0 - 1 25 1 0 0 0 0 - 1 26 1 0 0 0 0 - 40 56 1 0 0 0 0 - 12 13 2 0 0 0 0 - 41 57 1 0 0 0 0 - 11 12 2 0 0 0 0 - 58 47 1 0 0 0 0 - 27 28 1 1 0 0 0 - 59 55 1 0 0 0 0 - 34 58 1 0 0 0 0 - 34 59 1 0 0 0 0 - 4 7 1 1 0 0 0 - 27 29 1 6 0 0 0 - 60 61 1 1 0 0 0 - 23 27 1 0 0 0 0 - 60 62 1 6 0 0 0 - 56 60 1 0 0 0 0 - 57 60 1 0 0 0 0 - 24 27 1 0 0 0 0 - 48 63 1 1 0 0 0 - 13 15 1 0 0 0 0 - 43 64 1 1 0 0 0 - 15 30 1 1 0 0 0 - 49 65 1 6 0 0 0 - 6 8 1 6 0 0 0 - 42 66 1 6 0 0 0 -M END -> -test4a - -$$$$ - - -ISIS- 04170312082D - - 81 87 0 0 0 0 0 0 0 0999 V2000 - 6.4266 -9.1291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7723 -9.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0531 -10.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8777 -10.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1103 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2708 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9806 -9.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8864 -9.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1042 -4.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7735 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5167 -3.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6917 -3.2751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4349 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2292 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5577 -4.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6507 -4.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0240 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0245 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0172 -5.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0191 -7.7811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2708 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4792 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4829 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4834 -5.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4839 -7.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2292 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2016 -9.1041 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.5473 -9.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8281 -10.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6527 -10.3616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8853 -9.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0458 -8.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7556 -9.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6614 -9.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8792 -4.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 12.5485 -4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2917 -3.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4667 -3.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2099 -4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0042 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3327 -4.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4257 -4.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7990 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7995 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7922 -5.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7941 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0458 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2542 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2579 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2584 -5.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2589 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0042 -8.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3583 -13.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.6706 -13.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8962 -14.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7206 -14.4735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0082 -13.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3731 -12.3874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 7.8970 -13.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8019 -13.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0110 -11.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7542 -11.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9292 -11.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6724 -11.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7952 -12.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8881 -12.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5466 -0.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0675 0.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6146 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8179 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7749 -0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9090 1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1764 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8435 -0.1155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8405 0.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6292 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1141 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6272 -0.3735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8845 1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9391 0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3514 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35 36 1 0 0 0 0 - 37 38 1 0 0 0 0 - 39 35 1 0 0 0 0 - 5 8 1 0 0 0 0 - 35 40 1 0 0 0 0 - 12 13 2 0 0 0 0 - 36 41 2 0 0 0 0 - 39 42 2 0 0 0 0 - 10 11 2 0 0 0 0 - 4 5 2 0 0 0 0 - 1 2 1 0 0 0 0 - 17 18 1 0 0 0 0 - 17 20 2 0 0 0 0 - 22 23 1 0 0 0 0 - 22 24 2 0 0 0 0 - 18 21 1 0 0 0 0 - 23 25 2 0 0 0 0 - 43 44 1 0 0 0 0 - 43 46 2 0 0 0 0 - 48 49 1 0 0 0 0 - 48 50 2 0 0 0 0 - 44 47 1 0 0 0 0 - 49 51 2 0 0 0 0 - 40 48 1 0 0 0 0 - 44 45 2 0 0 0 0 - 43 32 1 0 0 0 0 - 47 40 2 0 0 0 0 - 32 52 2 0 0 0 0 - 52 49 1 0 0 0 0 - 56 57 1 0 0 0 0 - 14 22 1 0 0 0 0 - 18 19 2 0 0 0 0 - 54 55 1 0 0 0 0 - 17 6 1 0 0 0 0 - 21 14 2 0 0 0 0 - 6 26 2 0 0 0 0 - 53 54 1 0 0 0 0 - 55 56 2 0 0 0 0 - 57 53 1 0 0 0 0 - 26 23 1 0 0 0 0 - 53 58 1 0 0 0 0 - 30 31 1 0 0 0 0 - 54 59 2 0 0 0 0 - 3 4 1 0 0 0 0 - 57 60 2 0 0 0 0 - 63 64 2 0 0 0 0 - 9 10 1 0 0 0 0 - 61 62 2 0 0 0 0 - 28 29 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 9 1 0 0 0 0 - 58 61 1 0 0 0 0 - 62 63 1 0 0 0 0 - 64 58 1 0 0 0 0 - 5 1 1 0 0 0 0 - 61 65 1 0 0 0 0 - 27 28 1 0 0 0 0 - 64 66 1 0 0 0 0 - 70 71 2 0 0 0 0 - 29 30 1 0 0 0 0 - 31 27 1 0 0 0 0 - 68 69 2 0 0 0 0 - 9 14 1 0 0 0 0 - 27 32 1 0 0 0 0 - 67 68 1 0 0 0 0 - 69 70 1 0 0 0 0 - 71 67 1 0 0 0 0 - 28 33 2 0 0 0 0 - 69 72 1 0 0 0 0 - 10 15 1 0 0 0 0 - 70 73 1 0 0 0 0 - 77 78 1 0 0 0 0 - 31 34 2 0 0 0 0 - 38 39 1 0 0 0 0 - 75 76 2 0 0 0 0 - 1 6 1 0 0 0 0 - 13 16 1 0 0 0 0 - 36 37 1 0 0 0 0 - 74 75 1 0 0 0 0 - 76 77 1 0 0 0 0 - 78 74 2 0 0 0 0 - 76 79 1 0 0 0 0 - 2 7 1 0 0 0 0 - 77 80 2 0 0 0 0 - 2 3 2 0 0 0 0 - 80 81 1 0 0 0 0 - 81 73 2 0 0 0 0 -M END -> -test5.000 - -$$$$ - - ACD/Labs0312041417 - - 12 11 0 0 0 0 0 0 0 0 2 V2000 - 19.5893 -17.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7296 -17.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7296 -19.4766 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.3301 -19.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1291 -19.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.4591 -21.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9193 -18.6876 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 22.7903 -18.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3796 -18.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8598 -21.6069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9901 -21.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3201 -23.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 3 1 0 0 0 0 - 6 3 1 0 0 0 0 - 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 1 0 0 0 0 - 1 7 1 0 0 0 0 - 10 4 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 -M CHG 2 3 1 7 1 -M END -> -test5 - -$$$$ - - -ISIS- 04170312162D - - 60 64 0 0 0 0 0 0 0 0999 V2000 - 1.5508 -1.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0717 -0.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6187 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8221 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7791 -1.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9132 0.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1805 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1523 -0.9530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1553 -0.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3666 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8818 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3686 -1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1113 0.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0568 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6445 0.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0591 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5800 -0.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1271 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3304 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2874 -1.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4215 0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6889 0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3560 -0.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3530 0.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1417 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6266 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1397 -1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3970 1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4516 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8639 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7716 -6.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2925 -5.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8396 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0429 -5.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9999 -6.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1340 -4.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4014 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9315 -5.8614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9345 -5.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1458 -4.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6609 -5.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1478 -6.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8905 -3.9963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.8359 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4236 -4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2800 -6.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8008 -5.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3479 -4.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5513 -5.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5082 -5.9465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6424 -4.1334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9097 -4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5768 -5.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5738 -4.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3626 -4.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8474 -5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3605 -5.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6179 -3.8630 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.6724 -5.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0847 -4.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25 28 1 0 0 0 0 - 3 4 1 0 0 0 0 - 26 29 2 0 0 0 0 - 10 13 1 0 0 0 0 - 29 30 1 0 0 0 0 - 30 22 2 0 0 0 0 - 34 35 2 0 0 0 0 - 5 1 1 0 0 0 0 - 11 14 2 0 0 0 0 - 32 33 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 7 2 0 0 0 0 - 31 32 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 31 1 0 0 0 0 - 19 20 2 0 0 0 0 - 33 36 1 0 0 0 0 - 3 6 1 0 0 0 0 - 34 37 1 0 0 0 0 - 41 42 1 0 0 0 0 - 17 18 2 0 0 0 0 - 39 40 2 0 0 0 0 - 4 7 1 0 0 0 0 - 11 12 1 0 0 0 0 - 2 3 2 0 0 0 0 - 38 39 1 0 0 0 0 - 40 41 1 0 0 0 0 - 42 38 2 0 0 0 0 - 16 17 1 0 0 0 0 - 40 43 1 0 0 0 0 - 18 19 1 0 0 0 0 - 41 44 2 0 0 0 0 - 20 16 1 0 0 0 0 - 44 45 1 0 0 0 0 - 45 37 2 0 0 0 0 - 49 50 2 0 0 0 0 - 18 21 1 0 0 0 0 - 47 48 2 0 0 0 0 - 9 10 2 0 0 0 0 - 19 22 1 0 0 0 0 - 26 27 1 0 0 0 0 - 46 47 1 0 0 0 0 - 48 49 1 0 0 0 0 - 50 46 1 0 0 0 0 - 48 51 1 0 0 0 0 - 4 5 2 0 0 0 0 - 49 52 1 0 0 0 0 - 56 57 1 0 0 0 0 - 24 25 2 0 0 0 0 - 1 2 1 0 0 0 0 - 54 55 2 0 0 0 0 - 8 9 1 0 0 0 0 - 10 11 1 0 0 0 0 - 23 24 1 0 0 0 0 - 53 54 1 0 0 0 0 - 55 56 1 0 0 0 0 - 57 53 2 0 0 0 0 - 25 26 1 0 0 0 0 - 55 58 1 0 0 0 0 - 27 23 2 0 0 0 0 - 56 59 2 0 0 0 0 - 12 8 2 0 0 0 0 - 59 60 1 0 0 0 0 - 60 52 2 0 0 0 0 -M CHG 2 43 -1 58 -1 -M END -> -test6.000 - -$$$$ - - ACD/Labs0312041630 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 7.7208 -27.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -24.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4503 -26.0928 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7915 -26.0928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -26.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -27.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 6 2 0 0 0 0 -M CHG 1 4 1 -M END -> -test6 - -$$$$ - - -ISIS- 04170313302D - - 66 70 0 0 0 0 0 0 0 0999 V2000 - 1.5800 -4.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1008 -3.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6479 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8513 -2.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8082 -3.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9424 -1.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2097 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1232 -3.5572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1262 -2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3374 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8526 -3.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3395 -3.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0821 -1.6921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.0276 -3.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6153 -2.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6149 -3.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2264 -2.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4216 -3.9509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9425 -3.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4896 -2.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6929 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6499 -3.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7840 -1.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0514 -2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7185 -3.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7155 -2.6155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5042 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9891 -3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5022 -3.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7595 -1.5755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.8141 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2268 -3.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1883 -10.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7092 -9.6277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.2562 -8.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4596 -9.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4166 -9.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5507 -8.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1820 -8.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5148 -9.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5178 -8.9321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7291 -8.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2443 -9.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7311 -10.0152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4738 -7.8921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -1.4193 -9.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0070 -8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4196 -7.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8375 -7.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7800 -10.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3008 -9.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8479 -8.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0513 -8.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0082 -9.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1424 -7.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4097 -8.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0768 -9.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0738 -8.6905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8626 -8.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3474 -9.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8605 -9.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1179 -7.6505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9.1724 -9.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5847 -8.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1720 -7.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7542 -7.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31 17 1 0 0 0 0 - 17 24 2 0 0 0 0 - 11 14 2 0 0 0 0 - 31 32 1 0 0 0 0 - 36 37 2 0 0 0 0 - 14 15 1 0 0 0 0 - 34 35 2 0 0 0 0 - 15 7 2 0 0 0 0 - 3 6 1 0 0 0 0 - 14 16 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 36 1 0 0 0 0 - 37 33 1 0 0 0 0 - 35 38 1 0 0 0 0 - 21 22 2 0 0 0 0 - 36 39 1 0 0 0 0 - 43 44 1 0 0 0 0 - 4 7 1 0 0 0 0 - 11 12 1 0 0 0 0 - 41 42 2 0 0 0 0 - 19 20 2 0 0 0 0 - 2 3 2 0 0 0 0 - 40 41 1 0 0 0 0 - 42 43 1 0 0 0 0 - 44 40 2 0 0 0 0 - 9 10 2 0 0 0 0 - 42 45 1 0 0 0 0 - 18 19 1 0 0 0 0 - 43 46 2 0 0 0 0 - 20 21 1 0 0 0 0 - 46 47 1 0 0 0 0 - 47 39 2 0 0 0 0 - 22 18 1 0 0 0 0 - 47 48 1 0 0 0 0 - 48 49 2 0 0 0 0 - 53 54 2 0 0 0 0 - 20 23 1 0 0 0 0 - 4 5 2 0 0 0 0 - 51 52 2 0 0 0 0 - 21 24 1 0 0 0 0 - 28 29 1 0 0 0 0 - 1 2 1 0 0 0 0 - 50 51 1 0 0 0 0 - 52 53 1 0 0 0 0 - 54 50 1 0 0 0 0 - 8 9 1 0 0 0 0 - 52 55 1 0 0 0 0 - 26 27 2 0 0 0 0 - 53 56 1 0 0 0 0 - 60 61 1 0 0 0 0 - 10 11 1 0 0 0 0 - 12 8 2 0 0 0 0 - 58 59 2 0 0 0 0 - 3 4 1 0 0 0 0 - 25 26 1 0 0 0 0 - 27 28 1 0 0 0 0 - 57 58 1 0 0 0 0 - 59 60 1 0 0 0 0 - 61 57 2 0 0 0 0 - 29 25 2 0 0 0 0 - 59 62 1 0 0 0 0 - 10 13 1 0 0 0 0 - 60 63 2 0 0 0 0 - 27 30 1 0 0 0 0 - 63 64 1 0 0 0 0 - 64 56 2 0 0 0 0 - 5 1 1 0 0 0 0 - 64 65 1 0 0 0 0 - 28 31 2 0 0 0 0 - 65 66 2 0 0 0 0 -M CHG 4 13 -1 30 -1 45 -1 62 -1 -M END -> -test7.000 - -$$$$ - - ACD/Labs0312041840 - - 9 8 0 0 0 0 0 0 0 0 2 V2000 - 6.1653 -31.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6212 -29.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2104 -27.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2104 -29.8574 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.8222 -29.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1747 -30.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4822 -29.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8235 -30.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -29.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 1 0 0 0 0 - 8 7 1 0 0 0 0 - 6 7 2 0 0 0 0 - 9 8 2 0 0 0 0 -M CHG 1 4 1 -M END -> -test7 - -$$$$ - - ACD/Labs0312041843 - - 6 5 0 0 0 0 0 0 0 0 2 V2000 - 16.5123 -32.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3720 -30.8831 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 20.2318 -32.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1028 -31.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4328 -32.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.2925 -31.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 -M CHG 1 2 -1 -M END -> -test8 - -$$$$ - - ACD/Labs0313041350 - - 7 6 0 0 0 0 0 0 0 0 2 V2000 - 19.9725 -5.0495 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 22.3620 -4.5197 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 - 23.4328 -2.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.4923 -5.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1015 -4.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2318 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.9725 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 2 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 1 1 0 0 0 0 -M CHG 1 1 1 -M END -> -test9 - -$$$$ - - -ISIS- 03280217032D - -140154 0 0 0 0 0 0 0 0999 V2000 - 0.4542 -1.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.0618 1.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.8667 2.3708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.9417 0.7417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.6534 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8906 3.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1684 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4117 -2.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1917 2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2417 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5250 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3917 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0208 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0375 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3583 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2250 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2208 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0750 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4250 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3083 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6917 -9.8958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.2993 -6.5563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.6292 -5.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.1792 -7.4958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.8909 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1281 -5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9309 -4.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6492 -11.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0458 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4792 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2875 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1542 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2583 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2750 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1208 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9875 -9.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4583 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3125 -9.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6625 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5458 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1625 -17.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.7702 -14.0854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.1583 -13.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.6500 -15.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.3618 -13.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5990 -12.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4600 -12.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1200 -18.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4833 -13.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9500 -13.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8167 -14.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6833 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7292 -15.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7458 -14.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6500 -15.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5167 -16.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9292 -16.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7833 -17.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1333 -15.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0167 -16.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1833 -24.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.7910 -21.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -3.1375 -20.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.6708 -22.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.3826 -20.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6198 -19.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4392 -19.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1408 -25.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4625 -20.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9708 -20.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7958 -21.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6625 -22.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7500 -22.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7667 -21.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6292 -22.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4958 -23.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9500 -23.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8042 -24.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1542 -23.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0375 -23.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8333 -2.3083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 15.4410 1.0313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.5125 1.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.3208 0.0917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 17.0326 1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2698 2.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2108 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7908 -3.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1875 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6208 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8542 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9875 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4000 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4167 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0208 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1542 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6000 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4542 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8042 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6875 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8625 -10.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 15.4702 -7.1188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.5417 -6.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.3500 -8.0583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 17.0618 -6.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2990 -5.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2400 -5.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8200 -11.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2167 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6500 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8833 -7.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0167 -7.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4292 -8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4458 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0500 -8.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1833 -9.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6292 -9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4833 -10.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8333 -8.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7167 -9.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5833 -18.0583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 15.1910 -14.7188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2625 -14.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.0708 -15.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 16.7826 -14.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0198 -13.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9608 -12.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5408 -19.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9375 -13.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3708 -13.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6042 -15.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7375 -15.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1500 -15.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1667 -15.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7708 -15.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9042 -17.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3500 -16.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2042 -17.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5542 -16.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4375 -17.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30 29 1 0 0 0 0 - 64 66 1 6 0 0 0 - 30 22 1 1 0 0 0 - 63 67 1 6 0 0 0 - 61 68 1 0 0 0 0 - 23 31 1 1 0 0 0 - 69 63 1 1 0 0 0 - 4 13 1 1 0 0 0 - 70 69 1 0 0 0 0 - 70 62 1 1 0 0 0 - 32 31 1 0 0 0 0 - 63 71 1 1 0 0 0 - 24 32 1 1 0 0 0 - 72 71 1 0 0 0 0 - 64 72 1 1 0 0 0 - 2 5 1 6 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0 0 -100 99 1 0 0 0 0 - 81100 1 1 0 0 0 - 19 4 1 0 0 0 0 - 43 47 1 6 0 0 0 - 1 8 1 0 0 0 0 - 41 48 1 0 0 0 0 - 20 19 1 0 0 0 0 -102105 1 6 0 0 0 - 49 43 1 1 0 0 0 -104106 1 6 0 0 0 - 1 20 1 1 0 0 0 -103107 1 6 0 0 0 - 50 49 1 0 0 0 0 -101108 1 0 0 0 0 - 50 42 1 1 0 0 0 -109103 1 1 0 0 0 -110109 1 0 0 0 0 -110102 1 1 0 0 0 - 43 51 1 1 0 0 0 -103111 1 1 0 0 0 - 9 3 1 1 0 0 0 -112111 1 0 0 0 0 -104112 1 1 0 0 0 - 52 51 1 0 0 0 0 -104113 1 1 0 0 0 - 44 52 1 1 0 0 0 -114113 1 0 0 0 0 -102114 1 1 0 0 0 -115103 1 0 0 0 0 - 44 53 1 1 0 0 0 -116115 1 0 0 0 0 -101116 1 6 0 0 0 - 10 9 1 0 0 0 0 -117102 1 0 0 0 0 - 54 53 1 0 0 0 0 -118117 1 0 0 0 0 -101118 1 6 0 0 0 - 42 54 1 1 0 0 0 -119104 1 0 0 0 0 - 10 2 1 1 0 0 0 -120119 1 0 0 0 0 -101120 1 1 0 0 0 - 55 43 1 0 0 0 0 - 22 25 1 6 0 0 0 - 56 55 1 0 0 0 0 - 41 56 1 6 0 0 0 -122125 1 6 0 0 0 - 57 42 1 0 0 0 0 -124126 1 6 0 0 0 - 24 26 1 6 0 0 0 -123127 1 6 0 0 0 - 58 57 1 0 0 0 0 -121128 1 0 0 0 0 - 41 58 1 6 0 0 0 -129123 1 1 0 0 0 - 3 11 1 1 0 0 0 -130129 1 0 0 0 0 -130122 1 1 0 0 0 - 59 44 1 0 0 0 0 -123131 1 1 0 0 0 - 23 27 1 6 0 0 0 -132131 1 0 0 0 0 -124132 1 1 0 0 0 - 60 59 1 0 0 0 0 -124133 1 1 0 0 0 - 41 60 1 1 0 0 0 -134133 1 0 0 0 0 -122134 1 1 0 0 0 -135123 1 0 0 0 0 - 21 28 1 0 0 0 0 -136135 1 0 0 0 0 -121136 1 6 0 0 0 - 12 11 1 0 0 0 0 -137122 1 0 0 0 0 - 29 23 1 1 0 0 0 -138137 1 0 0 0 0 -121138 1 6 0 0 0 - 4 12 1 1 0 0 0 -139124 1 0 0 0 0 - 62 65 1 6 0 0 0 -140139 1 0 0 0 0 -121140 1 1 0 0 0 -M END -> -tetra-1i-a - -$$$$ - - -ISIS- 03280218202D - - 80 88 0 0 0 0 0 0 0 0999 V2000 - 1.0458 -4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.6535 -1.5562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.2750 -0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5375 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2451 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4823 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5767 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0075 -6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8333 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9333 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2000 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6292 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7667 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6333 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8167 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6667 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0167 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9000 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3792 -16.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.9868 -13.2729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.9417 -12.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 0.8667 -14.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.5784 -12.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8156 -11.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.2434 -11.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3367 -17.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2667 -12.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1667 -12.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 -13.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4667 -14.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9458 -14.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9625 -13.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4333 -14.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3000 -15.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1458 -15.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -16.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3500 -15.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2333 -15.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7833 -4.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.9827 -1.1146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.9500 -0.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.1042 -2.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 13.0743 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5156 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7316 -1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0450 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4167 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7292 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5792 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5458 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6958 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2042 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8875 -4.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9125 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5417 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3583 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8292 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3208 -15.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.5202 -11.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.4875 -11.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.6417 -13.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.6118 -12.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0531 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2691 -12.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5825 -14.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9542 -10.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2667 -10.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1167 -11.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0833 -12.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8292 -12.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2333 -12.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7417 -12.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4250 -15.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4500 -13.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0792 -15.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8958 -13.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3667 -16.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36 35 1 0 0 0 0 - 21 36 1 6 0 0 0 - 15 3 1 0 0 0 0 - 37 22 1 0 0 0 0 - 4 6 1 1 0 0 0 - 38 37 1 0 0 0 0 - 21 38 1 6 0 0 0 - 16 15 1 0 0 0 0 - 39 24 1 0 0 0 0 - 1 16 1 6 0 0 0 - 40 39 1 0 0 0 0 - 21 40 1 1 0 0 0 - 17 2 1 0 0 0 0 - 3 7 1 6 0 0 0 - 18 17 1 0 0 0 0 - 1 18 1 6 0 0 0 - 42 45 1 0 0 0 0 - 44 46 1 6 0 0 0 - 19 4 1 0 0 0 0 - 43 47 1 0 0 0 0 - 1 8 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10.0500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0375 0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.4875 -0.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.9875 -1.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.4875 0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.0173 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3974 -3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8972 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5708 2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3917 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6875 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7125 0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9583 -1.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3375 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8000 -15.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.8042 -14.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.3583 -14.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.1375 -16.3583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.6375 -13.7417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.8327 -15.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5474 -17.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0514 -13.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2708 -12.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4542 -12.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8417 -12.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1292 -13.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8917 -16.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4917 -15.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6875 -8.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6917 -7.6875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.2417 -8.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.2542 -9.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7542 -7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.7202 -8.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6641 -10.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1597 -6.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1625 -5.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3375 -6.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9542 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0125 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7792 -9.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 -8.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9583 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9500 -6.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.4000 -7.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.8958 -8.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.3958 -5.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.9215 -7.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3057 -9.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8014 -5.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4792 -4.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3042 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5958 -4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6250 -5.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8667 -8.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2417 -7.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9250 -14.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9208 -13.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.3667 -14.1292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 10.8708 -15.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.3667 -12.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8923 -14.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2766 -16.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7764 -12.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4542 -11.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2708 -11.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5708 -11.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5958 -12.9208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8333 -15.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2167 -14.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4500 -21.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4458 -20.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.8917 -21.1292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.3958 -22.5333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.8958 -19.9208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.4173 -21.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8057 -23.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3014 -19.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9792 -18.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8000 -18.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0958 -18.3375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1250 -19.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3583 -22.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7417 -21.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6917 -21.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6917 -20.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -3.2542 -21.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.2500 -22.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 1.7542 -20.0958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -4.7202 -21.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6641 -23.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1597 -19.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1625 -18.6583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3375 -19.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9542 -18.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0167 -20.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7833 -22.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6000 -21.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 47 50 1 0 0 0 0 - 18 21 1 1 0 0 0 - 51 44 1 0 0 0 0 - 51 45 1 0 0 0 0 - 44 52 1 1 0 0 0 - 52 46 1 1 0 0 0 - 19 22 1 0 0 0 0 - 53 44 1 0 0 0 0 - 53 47 1 0 0 0 0 - 5 8 1 0 0 0 0 - 45 54 1 6 0 0 0 - 47 54 1 6 0 0 0 - 23 16 1 0 0 0 0 - 45 55 1 1 0 0 0 - 55 46 1 1 0 0 0 - 23 17 1 0 0 0 0 - 47 56 1 1 0 0 0 - 56 46 1 1 0 0 0 - 16 24 1 1 0 0 0 - 57 58 1 0 0 0 0 - 24 18 1 1 0 0 0 - 9 2 1 0 0 0 0 - 25 16 1 0 0 0 0 - 25 19 1 0 0 0 0 - 59 62 1 0 0 0 0 - 9 3 1 0 0 0 0 - 60 63 1 1 0 0 0 - 17 26 1 6 0 0 0 - 61 64 1 0 0 0 0 - 19 26 1 6 0 0 0 - 65 58 1 0 0 0 0 - 65 59 1 0 0 0 0 - 58 66 1 1 0 0 0 - 66 60 1 1 0 0 0 - 17 27 1 1 0 0 0 - 67 58 1 0 0 0 0 - 67 61 1 0 0 0 0 - 27 18 1 1 0 0 0 - 59 68 1 6 0 0 0 - 61 68 1 6 0 0 0 - 2 10 1 1 0 0 0 - 59 69 1 1 0 0 0 - 69 60 1 1 0 0 0 - 19 28 1 1 0 0 0 - 61 70 1 1 0 0 0 - 70 60 1 1 0 0 0 - 28 18 1 1 0 0 0 - 10 4 1 1 0 0 0 - 71 72 1 0 0 0 0 - 29 30 1 0 0 0 0 - 11 2 1 0 0 0 0 - 11 5 1 0 0 0 0 - 73 76 1 0 0 0 0 - 74 77 1 1 0 0 0 - 3 12 1 6 0 0 0 - 75 78 1 0 0 0 0 - 31 34 1 0 0 0 0 - 79 72 1 0 0 0 0 - 79 73 1 0 0 0 0 - 5 12 1 6 0 0 0 - 72 80 1 1 0 0 0 - 80 74 1 1 0 0 0 - 32 35 1 1 0 0 0 - 81 72 1 0 0 0 0 - 81 75 1 0 0 0 0 - 73 82 1 6 0 0 0 - 75 82 1 6 0 0 0 - 33 36 1 0 0 0 0 - 73 83 1 1 0 0 0 - 83 74 1 1 0 0 0 - 3 13 1 1 0 0 0 - 75 84 1 1 0 0 0 - 84 74 1 1 0 0 0 - 37 30 1 0 0 0 0 - 37 31 1 0 0 0 0 - 85 86 1 0 0 0 0 - 13 4 1 1 0 0 0 - 30 38 1 1 0 0 0 - 38 32 1 1 0 0 0 - 1 2 1 0 0 0 0 - 87 90 1 0 0 0 0 - 39 30 1 0 0 0 0 - 88 91 1 1 0 0 0 - 39 33 1 0 0 0 0 - 89 92 1 0 0 0 0 - 5 14 1 1 0 0 0 - 93 86 1 0 0 0 0 - 93 87 1 0 0 0 0 - 31 40 1 6 0 0 0 - 86 94 1 1 0 0 0 - 94 88 1 1 0 0 0 - 33 40 1 6 0 0 0 - 95 86 1 0 0 0 0 - 95 89 1 0 0 0 0 - 14 4 1 1 0 0 0 - 87 96 1 6 0 0 0 - 89 96 1 6 0 0 0 - 31 41 1 1 0 0 0 - 87 97 1 1 0 0 0 - 97 88 1 1 0 0 0 - 41 32 1 1 0 0 0 - 89 98 1 1 0 0 0 - 98 88 1 1 0 0 0 - 33 42 1 1 0 0 0 - 99100 1 0 0 0 0 - 42 32 1 1 0 0 0 - 15 16 1 0 0 0 0 - 43 44 1 0 0 0 0 -101104 1 0 0 0 0 -102105 1 1 0 0 0 -103106 1 0 0 0 0 - 3 6 1 0 0 0 0 -107100 1 0 0 0 0 -107101 1 0 0 0 0 -100108 1 1 0 0 0 -108102 1 1 0 0 0 - 45 48 1 0 0 0 0 -109100 1 0 0 0 0 -109103 1 0 0 0 0 - 17 20 1 0 0 0 0 -101110 1 6 0 0 0 -103110 1 6 0 0 0 - 46 49 1 1 0 0 0 -101111 1 1 0 0 0 -111102 1 1 0 0 0 - 4 7 1 1 0 0 0 -103112 1 1 0 0 0 -112102 1 1 0 0 0 -M END -> -tetra-2-1i-a - -$$$$ - - -ISIS- 03280211162D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 1.0458 -4.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.6535 -1.5562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.2750 -0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5375 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.2451 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4823 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5767 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0075 -6.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4000 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8333 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9333 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2000 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6292 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7667 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6333 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8167 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6667 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0167 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9000 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 1 0 0 0 0 - 12 4 1 1 0 0 0 - 1 8 1 0 0 0 0 - 13 4 1 1 0 0 0 - 4 6 1 1 0 0 0 - 14 13 1 0 0 0 0 - 2 14 1 1 0 0 0 - 9 3 1 1 0 0 0 - 15 3 1 0 0 0 0 - 2 5 1 6 0 0 0 - 16 15 1 0 0 0 0 - 1 16 1 6 0 0 0 - 10 9 1 0 0 0 0 - 17 2 1 0 0 0 0 - 10 2 1 1 0 0 0 - 18 17 1 0 0 0 0 - 1 18 1 6 0 0 0 - 3 7 1 6 0 0 0 - 19 4 1 0 0 0 0 - 3 11 1 1 0 0 0 - 20 19 1 0 0 0 0 - 1 20 1 1 0 0 0 -M END -> -tetra-4 - -$$$$ - - -ISIS- 03280211132D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 1.0292 -11.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.6368 -8.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -2.2917 -7.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 1.5167 -9.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.2284 -7.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4656 -6.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5934 -6.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9867 -12.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3833 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8167 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9500 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1833 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5958 -9.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6125 -8.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7833 -9.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6500 -10.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7958 -10.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6500 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0000 -9.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8833 -10.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 1 0 0 0 0 - 4 12 1 1 0 0 0 - 1 8 1 0 0 0 0 - 4 13 1 1 0 0 0 - 4 6 1 6 0 0 0 - 14 13 1 0 0 0 0 - 2 14 1 1 0 0 0 - 9 3 1 1 0 0 0 - 15 3 1 0 0 0 0 - 2 5 1 6 0 0 0 - 16 15 1 0 0 0 0 - 1 16 1 6 0 0 0 - 10 9 1 0 0 0 0 - 17 2 1 0 0 0 0 - 10 2 1 1 0 0 0 - 18 17 1 0 0 0 0 - 1 18 1 6 0 0 0 - 3 7 1 6 0 0 0 - 19 4 1 0 0 0 0 - 3 11 1 1 0 0 0 - 20 19 1 0 0 0 0 - 1 20 1 1 0 0 0 -M END -> -tetra-i1 - -$$$$ - - -ISIS- 03280211282D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 11.1958 -10.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 13.3952 -7.3104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.3625 -7.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.5167 -8.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 12.4868 -7.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9281 -7.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1441 -7.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4575 -9.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8292 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1417 -6.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9917 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9583 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7042 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1083 -7.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6167 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3000 -10.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3250 -9.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9542 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7708 -9.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2417 -11.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 1 0 0 0 0 - 12 4 1 1 0 0 0 - 1 8 1 0 0 0 0 - 13 4 1 1 0 0 0 - 4 6 1 1 0 0 0 - 14 13 1 0 0 0 0 - 2 14 1 1 0 0 0 - 3 9 1 6 0 0 0 - 15 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 16 15 1 0 0 0 0 - 1 16 1 6 0 0 0 - 10 9 1 0 0 0 0 - 17 2 1 0 0 0 0 - 2 10 1 6 0 0 0 - 18 17 1 0 0 0 0 - 1 18 1 6 0 0 0 - 3 7 1 0 0 0 0 - 19 4 1 1 0 0 0 - 3 11 1 1 0 0 0 - 20 19 1 0 0 0 0 - 1 20 1 1 0 0 0 -M END -> -tetra-i3 - -$$$$ - - -ISIS- 03280211102D - - 20 22 0 0 0 0 0 0 0 0999 V2000 - 7.9417 -19.9583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 10.1410 -16.7146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 7.1083 -16.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 8.2625 -17.9583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.2326 -17.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6740 -16.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8900 -17.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2033 -18.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5750 -15.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8875 -15.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7375 -16.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7042 -17.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4500 -17.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8542 -17.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3625 -17.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0458 -19.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0708 -18.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7000 -20.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5167 -18.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9875 -21.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 11 1 0 0 0 0 - 4 12 1 1 0 0 0 - 1 8 1 0 0 0 0 - 4 13 1 1 0 0 0 - 4 6 1 6 0 0 0 - 14 13 1 0 0 0 0 - 2 14 1 1 0 0 0 - 3 9 1 6 0 0 0 - 15 3 1 0 0 0 0 - 2 5 1 0 0 0 0 - 16 15 1 0 0 0 0 - 1 16 1 6 0 0 0 - 10 9 1 0 0 0 0 - 17 2 1 0 0 0 0 - 2 10 1 6 0 0 0 - 18 17 1 0 0 0 0 - 1 18 1 6 0 0 0 - 3 7 1 0 0 0 0 - 4 19 1 1 0 0 0 - 3 11 1 1 0 0 0 - 20 19 1 0 0 0 0 - 1 20 1 1 0 0 0 -M END -> -tetra-i4 - -$$$$ - - -ISIS- 03280210592D - - 40 44 0 0 0 0 0 0 0 0999 V2000 - 5.2583 -9.4917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 12.0202 -3.2271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9625 -1.9417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.1792 -4.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 15.0034 -2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9531 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4059 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1825 -11.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0500 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6083 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5542 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6750 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1042 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0083 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1167 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4500 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2958 -8.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2042 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9875 -7.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2250 -21.7042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.9868 -15.4396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - -0.9958 -14.1542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.1458 -17.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 14.9701 -14.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9198 -12.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4392 -12.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1492 -24.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0167 -13.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5750 -13.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5208 -16.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6417 -16.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1667 -17.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0708 -16.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0417 -17.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0833 -20.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4167 -19.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2625 -21.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1708 -18.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9542 -20.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19 4 1 0 0 0 0 - 20 19 1 0 0 0 0 - 1 20 1 1 0 0 0 - 3 11 1 1 0 0 0 - 3 7 1 6 0 0 0 - 12 11 1 0 0 0 0 - 12 4 1 1 0 0 0 - 2 5 1 6 0 0 0 - 22 25 1 6 0 0 0 - 13 4 1 1 0 0 0 - 24 26 1 6 0 0 0 - 1 8 1 0 0 0 0 - 23 27 1 6 0 0 0 - 14 13 1 0 0 0 0 - 21 28 1 0 0 0 0 - 2 14 1 1 0 0 0 - 29 23 1 1 0 0 0 - 30 29 1 0 0 0 0 - 30 22 1 1 0 0 0 - 15 3 1 0 0 0 0 - 23 31 1 1 0 0 0 - 9 3 1 1 0 0 0 - 32 31 1 0 0 0 0 - 24 32 1 1 0 0 0 - 16 15 1 0 0 0 0 - 24 33 1 1 0 0 0 - 1 16 1 6 0 0 0 - 34 33 1 0 0 0 0 - 22 34 1 1 0 0 0 - 4 6 1 1 0 0 0 - 35 23 1 0 0 0 0 - 17 2 1 0 0 0 0 - 36 35 1 0 0 0 0 - 21 36 1 6 0 0 0 - 10 9 1 0 0 0 0 - 37 22 1 0 0 0 0 - 18 17 1 0 0 0 0 - 38 37 1 0 0 0 0 - 21 38 1 6 0 0 0 - 1 18 1 6 0 0 0 - 39 24 1 0 0 0 0 - 10 2 1 1 0 0 0 - 40 39 1 0 0 0 0 - 21 40 1 1 0 0 0 -M END -> -tetra-inv - -$$$$ - - -ISIS- 03280210412D - - 8 10 0 0 0 0 0 0 0 0999 V2000 - 2.1958 -3.7833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.3035 -0.9062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - -0.6625 -0.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.6167 -1.7167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.6743 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4906 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7850 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1617 -4.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 4 1 1 0 0 0 - 2 4 1 1 0 0 0 - 3 2 1 0 0 0 0 - 2 5 1 6 0 0 0 - 3 1 1 0 0 0 0 - 4 6 1 1 0 0 0 - 1 2 1 0 0 0 0 - 3 7 1 6 0 0 0 - 1 4 1 1 0 0 0 - 1 8 1 0 0 0 0 -M END -> -tetra - -$$$$ - - ACD/Labs0209051200 - - 4 6 0 0 0 0 0 0 0 0 1 V2000 - 6.6613 -6.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6613 -8.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5210 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 1 1 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 1 4 1 0 0 0 0 -M END -> -tetrahedra - -$$$$ - - -ISIS- 01210200522D - - 25 28 0 0 0 0 0 0 0 0999 V2000 - 0.6601 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0449 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0215 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7062 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4118 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3849 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7125 -3.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.9905 -2.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5692 -3.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9751 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8022 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2217 -3.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8133 -2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4262 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8475 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4415 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6144 -4.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1950 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6034 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7226 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0176 -5.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0410 -5.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7687 -6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4743 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4474 -5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12 13 2 0 0 0 0 - 13 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 1 2 2 0 0 0 0 - 7 4 1 0 0 0 0 - 14 15 2 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 8 9 2 0 0 0 0 - 17 18 1 0 0 0 0 - 4 5 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 14 1 0 0 0 0 - 7 18 1 0 0 0 0 - 9 10 1 0 0 0 0 - 2 3 1 0 0 0 0 - 20 21 2 0 0 0 0 - 10 11 2 0 0 0 0 - 21 22 1 0 0 0 0 - 5 6 2 0 0 0 0 - 22 23 2 0 0 0 0 - 11 12 1 0 0 0 0 - 23 24 1 0 0 0 0 - 6 1 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 20 1 0 0 0 0 - 7 20 1 0 0 0 0 -M END -> -tetraphenyl - -$$$$ - - -ISIS- 12070517132D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - -1.9500 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7708 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4083 -3.7125 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 2 3 1 0 0 0 0 -M CHG 1 3 -1 -M END -> -thiocyanate - -$$$$ - - -ISIS- 09130111282D - - 27 33 0 0 0 0 0 0 0 0999 V2000 - -1.1125 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4625 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1167 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4583 -0.5458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0333 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4542 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0292 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1625 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1583 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7333 -0.3917 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 - 5.7292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2958 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3125 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3083 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1042 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4708 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1083 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4667 -6.8667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 - 2.0417 -6.8667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4625 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0375 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.2235 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6527 -9.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3068 -4.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8777 -6.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8360 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11 12 1 0 0 0 0 - 12 13 2 0 0 0 0 - 4 5 1 0 0 0 0 - 15 13 1 0 0 0 0 - 1 2 1 0 0 0 0 - 9 14 1 0 0 0 0 - 4 6 2 0 0 0 0 - 14 15 2 0 0 0 0 - 6 7 1 0 0 0 0 - 16 17 2 0 0 0 0 - 5 7 2 0 0 0 0 - 16 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 1 3 2 0 0 0 0 - 17 19 1 0 0 0 0 - 3 4 1 0 0 0 0 - 19 20 1 0 0 0 0 - 8 9 1 0 0 0 0 - 19 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0 - 89 90 2 0 0 0 0 - 9 11 1 0 0 0 0 - 87 91 1 0 0 0 0 - 11 12 2 0 0 0 0 - 90 92 1 0 0 0 0 - 1 2 1 0 0 0 0 - 87 93 1 0 0 0 0 - 35 36 1 0 0 0 0 - 90 94 1 0 0 0 0 - 35 40 1 0 0 0 0 - 95 94 1 1 0 0 0 - 95 93 1 6 0 0 0 - 36 37 1 0 0 0 0 - 37 38 1 0 0 0 0 - 96 97 2 0 0 0 0 - 38 39 1 0 0 0 0 - 97 98 2 0 0 0 0 - 39 40 1 0 0 0 0 - 98 99 2 0 0 0 0 - 40 41 2 0 0 0 0 - 96100 1 0 0 0 0 - 38 42 2 0 0 0 0 - 99101 1 0 0 0 0 - 36 43 2 0 0 0 0 - 96102 1 0 0 0 0 - 41 44 1 0 0 0 0 - 99103 1 0 0 0 0 - 95103 1 0 0 0 0 - 95102 1 0 0 0 0 - 43 45 1 0 0 0 0 - 42 46 1 0 0 0 0 -104105 2 0 0 0 0 - 3 1 1 1 0 0 0 -105106 2 0 0 0 0 - 3 2 1 1 0 0 0 -106107 2 0 0 0 0 -104108 1 0 0 0 0 -107109 1 0 0 0 0 -104110 1 0 0 0 0 -107111 1 0 0 0 0 -112111 1 1 0 0 0 -112110 1 6 0 0 0 -113114 2 0 0 0 0 -114115 2 0 0 0 0 -115116 2 0 0 0 0 - 4 3 1 0 0 0 0 -113117 1 0 0 0 0 - 5 2 1 0 0 0 0 -116118 1 0 0 0 0 - 6 1 1 0 0 0 0 -113119 1 0 0 0 0 - 47 48 1 0 0 0 0 -116120 1 0 0 0 0 -112120 1 0 0 0 0 -112119 1 0 0 0 0 -M END -> -TriMethylCycloPropane - -$$$$ - - -CPSS- 1212901433 - - 6 6 0 0 0 0 0 0 0 0 0 - -2.9800 0.3700 0.0000 C 0 0 0 0 0 0 0 - -2.6700 1.3300 0.0000 C 0 0 0 0 0 0 0 - -1.5700 1.5000 0.0000 C 0 0 0 0 0 0 0 - -0.9500 0.5900 0.0000 C 0 0 0 0 0 0 0 - -0.9300 -0.4300 0.0000 C 0 0 0 0 0 0 0 - -1.9300 -0.7400 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 2 3 1 0 2 0 0 - 3 4 1 0 2 0 0 - 4 5 3 0 2 0 0 - 5 6 1 0 2 0 0 - 6 1 3 0 2 0 0 -> -TRIPLE - -$$$$ - - -ISIS- 05060311422D - - 80 92 0 0 0 0 0 0 0 0999 V2000 - 7.5262 -5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0805 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8876 -6.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1414 -5.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5820 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7770 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7767 -6.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5692 -6.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7521 -5.9456 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.3466 -5.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3455 -6.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0603 -7.1824 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.0585 -5.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9194 -5.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9182 -6.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6330 -7.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6312 -5.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0560 -4.7044 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.8414 -7.7772 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.2034 -7.1851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3554 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9098 -1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7168 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9706 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4112 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6062 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6059 -1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3984 -1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5813 -0.7206 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 5.1758 -0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1747 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9270 -2.3199 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.8877 -0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7486 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7474 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4623 -1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4605 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8852 0.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6706 -2.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0326 -1.9601 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 0.3679 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9222 -0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7292 -0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.9831 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4236 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6187 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3816 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4109 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4063 -0.0415 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - -1.8117 -0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.8129 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0981 -1.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0999 0.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2390 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2401 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5253 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5271 0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.1023 1.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6830 -1.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1008 -1.3101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - -0.1738 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3806 -5.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1876 -5.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4414 -4.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8820 -4.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0770 -4.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9233 -6.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1308 -6.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9479 -5.6123 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.3534 -5.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.3545 -6.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6397 -6.8491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6415 -5.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7806 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7818 -6.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0669 -6.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0687 -5.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6440 -4.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1414 -7.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4966 -6.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35 36 2 0 0 0 0 - 36 31 1 0 0 0 0 - 30 37 1 0 0 0 0 - 37 34 2 0 0 0 0 - 28 22 1 0 0 0 0 - 33 38 2 0 0 0 0 - 21 29 1 0 0 0 0 - 28 39 2 0 0 0 0 - 29 27 1 0 0 0 0 - 35 40 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 2 0 0 0 0 - 13 18 1 0 0 0 0 - 1 9 2 0 0 0 0 - 8 19 1 0 0 0 0 - 9 7 1 0 0 0 0 - 15 20 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 2 0 0 0 0 - 44 45 1 0 0 0 0 - 42 43 1 0 0 0 0 - 50 51 2 0 0 0 0 - 45 46 2 0 0 0 0 - 51 52 1 0 0 0 0 - 52 47 2 0 0 0 0 - 46 41 1 0 0 0 0 - 49 53 1 0 0 0 0 - 53 50 1 0 0 0 0 - 47 48 1 0 0 0 0 - 41 42 2 0 0 0 0 - 54 55 1 0 0 0 0 - 43 44 2 0 0 0 0 - 55 56 2 0 0 0 0 - 56 51 1 0 0 0 0 - 50 57 1 0 0 0 0 - 57 54 2 0 0 0 0 - 48 42 1 0 0 0 0 - 53 58 2 0 0 0 0 - 41 49 1 0 0 0 0 - 48 59 2 0 0 0 0 - 49 47 1 0 0 0 0 - 55 60 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 24 25 1 0 0 0 0 - 22 23 1 0 0 0 0 - 30 31 2 0 0 0 0 - 25 26 2 0 0 0 0 - 31 32 1 0 0 0 0 - 32 27 2 0 0 0 0 - 26 21 1 0 0 0 0 - 29 33 1 0 0 0 0 - 33 30 1 0 0 0 0 - 27 28 1 0 0 0 0 - 21 22 2 0 0 0 0 - 34 35 1 0 0 0 0 - 23 24 2 0 0 0 0 - 64 65 1 0 0 0 0 - 62 63 1 0 0 0 0 - 70 71 2 0 0 0 0 - 65 66 2 0 0 0 0 - 71 72 1 0 0 0 0 - 72 67 2 0 0 0 0 - 66 61 1 0 0 0 0 - 69 73 1 0 0 0 0 - 73 70 1 0 0 0 0 - 67 68 1 0 0 0 0 - 61 62 2 0 0 0 0 - 74 75 1 0 0 0 0 - 63 64 2 0 0 0 0 - 75 76 2 0 0 0 0 - 76 71 1 0 0 0 0 - 70 77 1 0 0 0 0 - 77 74 2 0 0 0 0 - 68 62 1 0 0 0 0 - 73 78 2 0 0 0 0 - 61 69 1 0 0 0 0 - 68 79 2 0 0 0 0 - 69 67 1 0 0 0 0 - 75 80 1 0 0 0 0 -M CHG 8 9 1 12 1 18 -1 19 -1 32 1 40 -1 49 1 60 -1 -M END -> -trypta0-3-OH - -$$$$ - - -ISIS- 05060311412D - - 20 23 0 0 0 0 0 0 0 0999 V2000 - -0.0113 -13.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5431 -14.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3501 -13.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6039 -13.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0445 -12.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2395 -12.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7608 -14.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0317 -14.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7854 -13.7373 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - -2.1909 -13.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1920 -14.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4772 -14.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4790 -13.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6181 -13.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6193 -14.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9044 -14.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9062 -13.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4815 -12.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3039 -15.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3341 -14.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 2 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 1 0 0 0 0 - 13 18 2 0 0 0 0 - 1 9 1 0 0 0 0 - 8 19 2 0 0 0 0 - 9 7 1 0 0 0 0 - 15 20 1 0 0 0 0 -M END -> -trypta0-OH - -$$$$ - - -ISIS- 05060311392D - - 20 23 0 0 0 0 0 0 0 0999 V2000 - 13.1346 -10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6889 -11.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4959 -11.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7498 -10.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1903 -9.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3854 -10.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3851 -12.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1776 -12.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3604 -11.2040 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 - 10.9550 -11.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9538 -12.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6686 -12.4407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6668 -10.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5277 -11.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5266 -12.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2414 -12.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2396 -10.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6644 -9.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4497 -13.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6659 -12.4726 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 2 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 1 0 0 0 0 - 13 18 2 0 0 0 0 - 1 9 1 0 0 0 0 - 8 19 2 0 0 0 0 - 9 7 1 0 0 0 0 - 15 20 1 0 0 0 0 -M CHG 2 9 1 20 -1 -M END -> -trypta1-OH - -$$$$ - - -ISIS- 05060311382D - - 19 22 0 0 0 0 0 0 0 0999 V2000 - 14.5637 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1181 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9251 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.1789 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.6195 0.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8145 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8142 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6067 -1.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7896 -0.8206 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 12.3841 -0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3830 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0978 -2.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0960 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9569 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9557 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6706 -2.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6688 -0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0935 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8789 -2.6522 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 9 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 2 0 0 0 0 - 13 18 2 0 0 0 0 - 1 9 2 0 0 0 0 - 8 19 1 0 0 0 0 -M CHG 2 9 1 19 -1 -M END -> -trypta1 - -$$$$ - - -ISIS- 05060311392D - - 20 23 0 0 0 0 0 0 0 0999 V2000 - 13.0637 -15.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6181 -16.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4251 -16.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6789 -15.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1195 -14.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3145 -15.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3142 -16.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1067 -17.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2896 -16.1373 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 10.8841 -16.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8830 -16.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6353 -17.7366 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.5960 -15.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4569 -16.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4557 -16.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1706 -17.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1688 -15.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5935 -14.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3789 -17.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7409 -17.3768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 2 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 1 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 2 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 1 0 0 0 0 - 13 18 2 0 0 0 0 - 1 9 1 0 0 0 0 - 8 19 2 0 0 0 0 - 9 7 1 0 0 0 0 - 15 20 1 0 0 0 0 -M CHG 2 12 1 20 -1 -M END -> -trypta2-OH - -$$$$ - - -ISIS- 05060311402D - - 20 23 0 0 0 0 0 0 0 0999 V2000 - 11.0679 -22.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6222 -22.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4293 -22.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6831 -21.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1237 -21.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3187 -21.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3184 -23.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1109 -23.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2938 -22.5081 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.8883 -22.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8872 -23.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6020 -23.7449 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.6002 -22.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4611 -22.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4599 -23.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1747 -23.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1729 -22.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5977 -21.2669 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.3831 -24.3397 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.7451 -23.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 10 11 1 0 0 0 0 - 5 6 2 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 2 0 0 0 0 - 6 1 1 0 0 0 0 - 9 13 1 0 0 0 0 - 13 10 2 0 0 0 0 - 7 8 1 0 0 0 0 - 1 2 1 0 0 0 0 - 14 15 1 0 0 0 0 - 3 4 2 0 0 0 0 - 15 16 2 0 0 0 0 - 16 11 1 0 0 0 0 - 10 17 1 0 0 0 0 - 17 14 2 0 0 0 0 - 8 2 2 0 0 0 0 - 13 18 1 0 0 0 0 - 1 9 2 0 0 0 0 - 8 19 1 0 0 0 0 - 9 7 1 0 0 0 0 - 15 20 1 0 0 0 0 -M CHG 4 9 1 12 1 18 -1 19 -1 -M END -> -trypta3-OH - -$$$$ - - -ISIS- 04080317382D - - 5 4 0 0 0 0 0 0 0 0999 V2000 - 0.1167 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9125 -5.0000 0.0000 C 0 0 3 0 0 2 0 0 0 0 0 0 - 1.1250 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7375 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9083 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 1 2 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 1 0 0 0 0 -M END -> -tt - -$$$$ - - -ISIS- 07190516332D - - 3 2 0 0 0 0 0 0 0 0999 V2000 - 3.1417 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7250 -2.6125 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.5209 -2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 2 3 1 0 0 0 0 -M RAD 1 2 1 -M END -> -tt2 - -$$$$ - - -ISIS- 09260311412D - - 24 24 0 0 0 0 0 0 0 0999 V2000 - 1.3958 -7.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5243 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6000 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5375 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0667 -5.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0649 -4.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5206 -6.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3822 -6.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0688 -3.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4403 -7.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0686 -2.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.1288 -7.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3208 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4493 -7.9229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3250 -6.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3875 -6.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8583 -5.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8601 -4.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4044 -6.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3072 -6.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8562 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4847 -7.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8564 -1.8588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7962 -7.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 4 8 2 0 0 0 0 - 6 9 2 0 0 0 0 - 8 1 2 0 0 0 0 - 7 10 2 0 0 0 0 - 11 9 1 1 0 0 0 - 10 12 1 1 0 0 0 - 1 2 1 1 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 15 19 2 0 0 0 0 - 16 20 2 0 0 0 0 - 18 21 2 0 0 0 0 - 20 13 2 0 0 0 0 - 19 22 2 0 0 0 0 - 23 21 1 1 0 0 0 - 22 24 1 1 0 0 0 - 13 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 17 18 2 0 0 0 0 -M END -> -Two-stereo-2 - -$$$$ - - -ISIS- 09260311412D - - 34 36 0 0 0 0 0 0 0 0999 V2000 - -3.7900 -19.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7886 -18.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7873 -17.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7819 -16.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5031 -19.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4937 -16.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9691 -19.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.9652 -16.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7129 -17.8758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.3675 -16.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3617 -17.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3559 -18.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3502 -19.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0829 -16.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.0598 -19.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4491 -16.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4664 -19.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6267 -18.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6280 -17.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6293 -17.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6348 -16.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9135 -19.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9230 -15.8047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4475 -18.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4514 -16.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7038 -17.3800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 7.7841 -16.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8117 -16.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8059 -17.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7668 -18.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4995 -15.6821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4765 -18.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9675 -16.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9502 -18.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13 17 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 16 1 0 0 0 0 - 3 4 2 0 0 0 0 - 9 8 1 1 0 0 0 - 18 19 2 0 0 0 0 - 9 7 1 6 0 0 0 - 19 20 2 0 0 0 0 - 1 2 2 0 0 0 0 - 20 21 2 0 0 0 0 - 1 5 1 0 0 0 0 - 18 22 1 0 0 0 0 - 10 11 2 0 0 0 0 - 21 23 1 0 0 0 0 - 18 24 1 0 0 0 0 - 11 12 2 0 0 0 0 - 21 25 1 0 0 0 0 - 4 6 1 0 0 0 0 - 26 25 1 1 0 0 0 - 26 24 1 6 0 0 0 - 12 13 2 0 0 0 0 - 2 3 2 0 0 0 0 - 27 28 2 0 0 0 0 - 10 14 1 0 0 0 0 - 28 29 2 0 0 0 0 - 1 7 1 0 0 0 0 - 29 30 2 0 0 0 0 - 13 15 1 0 0 0 0 - 27 31 1 0 0 0 0 - 30 32 1 0 0 0 0 - 10 16 1 0 0 0 0 - 27 33 1 0 0 0 0 - 4 8 1 0 0 0 0 - 30 34 1 0 0 0 0 - 26 34 1 0 0 0 0 - 26 33 1 0 0 0 0 -M END -> -Two-stereo-3 - -$$$$ - - -ISIS- 09260311402D - - 24 24 0 0 0 0 0 0 0 0999 V2000 - 2.8458 -9.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9743 -10.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1500 -8.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9125 -8.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3833 -7.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3851 -6.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0706 -9.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8322 -9.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3812 -5.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9903 -9.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.3814 -4.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6788 -10.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7708 -9.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8993 -10.4979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7750 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8375 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3083 -7.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3101 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8544 -9.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7572 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3062 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9347 -9.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3064 -4.4338 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2462 -10.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 3 7 2 0 0 0 0 - 4 8 2 0 0 0 0 - 6 9 2 0 0 0 0 - 8 1 2 0 0 0 0 - 7 10 2 0 0 0 0 - 11 9 1 1 0 0 0 - 10 12 1 1 0 0 0 - 1 2 1 1 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 15 19 2 0 0 0 0 - 16 20 2 0 0 0 0 - 18 21 2 0 0 0 0 - 20 13 2 0 0 0 0 - 19 22 2 0 0 0 0 - 23 21 1 1 0 0 0 - 22 24 1 1 0 0 0 - 13 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 15 17 1 0 0 0 0 - 17 18 2 0 0 0 0 -M END -> -Two-stereo - -$$$$ - - ACD/Labs0706051031 - - 7 6 0 0 0 0 0 0 0 0 1 V2000 - 5.5905 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 4 6 1 0 0 0 0 - 7 5 1 0 0 0 0 -M END -> -undef - -$$$$ - - ACD/Labs0706051028 - - 7 6 0 0 1 0 0 0 0 0 1 V2000 - 5.5905 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 1 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 4 6 1 4 0 0 0 - 7 5 1 0 0 0 0 -M END -> -unk_and_def - -$$$$ - - ACD/Labs0706051026 - - 7 6 0 0 0 0 0 0 0 0 1 V2000 - 5.5905 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7208 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8610 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7108 -7.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -4.7903 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -9.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 4 6 1 4 0 0 0 - 7 5 1 0 0 0 0 -M END -> -unk_undef - -$$$$ - - ACD/Labs0421041527 - - 4 4 0 0 0 0 0 0 0 0 1 V2000 - 7.7208 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5805 -6.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4515 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -10.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 3 2 1 1 0 0 0 - 3 4 1 1 0 0 0 - 1 4 1 1 0 0 0 -M END -> -Up - -$$$$ - - -ISIS- 12110310242D - - 77 77 0 0 1 0 0 0 0 0999 V2000 - 3.5270 -8.7348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 2.6405 -9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1874 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7151 -7.8566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5043 -9.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0400 -9.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9992 -10.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0727 -7.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6296 -10.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1467 -10.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7564 -9.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.3348 -6.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2685 -7.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4380 -11.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9987 -11.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6089 -9.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5904 -10.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7366 -5.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1724 -11.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6310 -8.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4435 -9.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2728 -11.1784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 1.8620 -5.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4096 -8.0668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.1069 -12.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1254 -10.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3156 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.5335 -6.8076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4435 -7.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1779 -8.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.4630 -5.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2000 -6.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6829 -6.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0747 -8.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1346 -6.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1779 -5.8112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 9.7613 -8.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7698 -6.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 0.7736 -6.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0008 -5.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4096 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4957 -8.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2462 -7.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2158 -5.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7613 -5.7193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0305 -4.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3917 -4.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3082 -8.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7698 -7.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5254 -5.2428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.6089 -3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0867 -8.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3780 -9.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2158 -8.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1091 -7.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4736 -4.3163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 11.3262 -5.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6829 -3.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7698 -9.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5814 -8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6949 -3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2564 -3.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0647 -5.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3780 -6.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9147 -2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.1568 -9.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.2462 -10.2083 0.0000 I -2 0 0 0 0 0 0 0 0 0 0 0 - 9.6652 -3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9486 -1.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0621 -2.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5814 -10.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - -3.1583 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.5083 0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6167 1.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0958 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4375 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4417 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 6 1 0 0 0 0 - 3 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 11 6 1 6 0 0 0 - 8 12 1 0 0 0 0 - 8 13 2 0 0 0 0 - 9 14 1 0 0 0 0 - 10 15 2 0 0 0 0 - 11 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 18 1 0 0 0 0 - 14 19 2 0 0 0 0 - 16 20 1 0 0 0 0 - 16 21 2 0 0 0 0 - 17 22 1 0 0 0 0 - 18 23 1 0 0 0 0 - 24 20 1 6 0 0 0 - 22 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 23 27 1 0 0 0 0 - 23 28 2 0 0 0 0 - 24 29 1 0 0 0 0 - 24 30 1 0 0 0 0 - 27 31 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 33 2 0 0 0 0 - 30 34 1 0 0 0 0 - 31 35 1 0 0 0 0 - 36 32 1 1 0 0 0 - 34 37 1 0 0 0 0 - 35 38 1 0 0 0 0 - 35 39 2 0 0 0 0 - 36 40 1 0 0 0 0 - 36 41 1 0 0 0 0 - 37 42 1 0 0 0 0 - 38 43 1 0 0 0 0 - 38 44 1 6 0 0 0 - 40 45 1 0 0 0 0 - 40 46 2 0 0 0 0 - 41 47 1 0 0 0 0 - 42 48 1 0 0 0 0 - 43 49 1 0 0 0 0 - 50 45 1 1 0 0 0 - 47 51 1 0 0 0 0 - 48 52 1 0 0 0 0 - 48 53 2 0 0 0 0 - 49 54 2 0 0 0 0 - 49 55 1 0 0 0 0 - 50 56 1 0 0 0 0 - 50 57 1 0 0 0 0 - 51 58 1 0 0 0 0 - 54 59 1 0 0 0 0 - 55 60 2 0 0 0 0 - 56 61 1 0 0 0 0 - 56 62 1 6 0 0 0 - 57 63 1 0 0 0 0 - 57 64 2 0 0 0 0 - 58 65 1 0 0 0 0 - 59 66 2 0 0 0 0 - 59 67 1 0 0 0 0 - 61 68 1 0 0 0 0 - 65 69 1 0 0 0 0 - 65 70 2 0 0 0 0 - 66 71 1 0 0 0 0 - 15 19 1 0 0 0 0 - 60 66 1 0 0 0 0 - 72 73 2 0 0 0 0 - 1 2 1 0 0 0 0 - 74 73 1 0 0 0 0 - 1 3 1 0 0 0 0 - 75 72 1 0 0 0 0 - 1 4 1 6 0 0 0 - 76 72 1 0 0 0 0 - 2 5 1 0 0 0 0 - 76 77 1 0 0 0 0 -M ISO 1 67 125 -M END -> -UU-stereogenic-N - -$$$$ - - ACD/Labs1023031751 - - 15 12 0 0 0 0 0 0 0 0 2 V2000 - 6.5392 -7.5228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5065 -10.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1085 -9.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5392 -13.7433 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9802 -8.1878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6314 -9.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5986 -10.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5659 -9.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6779 -10.8063 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7597 -15.0595 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7433 -16.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.0129 -16.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3291 -15.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.3291 -17.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4410 -18.3291 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 2 1 0 0 0 0 - 7 6 2 0 0 0 0 - 8 7 1 0 0 0 0 - 5 6 1 0 0 0 0 - 9 6 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 12 1 0 0 0 0 - 14 12 1 0 0 0 0 - 10 11 1 0 0 0 0 - 15 11 1 0 0 0 0 -M ISO 1 13 13 -M END -> -uu_test - -$$$$ -103019 -rtcorina 08199619013D -Corina 1.7 0002 26.07.1996 - 58 59 - -0.0178 1.4588 0.0101 N 0 0 0 - 0.0021 -0.0041 0.0020 O 0 0 0 - 1.3776 1.8982 -0.0009 O 0 0 0 - -0.6007 1.8783 -1.2645 O 0 0 0 - -0.9197 -0.2961 0.0093 H 0 0 0 - 1.7644 1.6216 0.8411 H 0 0 0 - -1.5232 1.5885 -1.2588 H 0 0 0 - 9.5874 10.3100 7.8121 C 0 0 0 - 10.1178 8.8769 7.7377 C 0 0 0 - 10.4584 11.1099 8.6836 N 0 3 0 - 8.9607 7.9192 7.4465 C 0 0 0 - 11.0889 8.7820 6.6937 O 0 0 0 - 9.8757 12.5675 8.9971 Cu 0 7 0 - 11.8019 11.3302 8.1201 C 0 0 0 - 10.6473 10.5142 10.0376 C 0 0 0 - 10.9606 13.5969 8.4322 N 0 3 0 - 8.6074 12.8453 8.2527 O 0 0 0 - 9.7358 12.6452 10.4879 O 0 0 0 - 11.9003 12.7804 7.6383 C 0 0 0 - 10.7881 11.7547 10.9616 C 0 0 0 - 11.5959 14.4011 9.4846 C 0 0 0 - 10.2011 14.4146 7.4520 C 0 0 0 - 8.7199 14.2376 7.8627 C 0 0 0 - 10.5515 11.3689 12.4232 C 0 0 0 - 12.3296 15.5841 8.8497 C 0 0 0 - 7.7993 14.5348 6.6773 C 0 0 0 - 13.0135 15.1271 7.5597 C 0 0 0 - 11.3926 16.6207 8.5507 O 0 0 0 - 9.5748 10.7452 6.8128 H 0 0 0 - 8.5757 10.3024 8.2178 H 0 0 0 - 10.5794 8.6105 8.6885 H 0 0 0 - 8.4991 8.1856 6.4956 H 0 0 0 - 9.3386 6.8982 7.3935 H 0 0 0 - 8.2200 7.9916 8.2428 H 0 0 0 - 10.6407 9.0251 5.8721 H 0 0 0 - 12.5553 11.1466 8.8862 H 0 0 0 - 11.9629 10.6535 7.2809 H 0 0 0 - 9.7778 9.9211 10.3209 H 0 0 0 - 11.5529 9.9083 10.0676 H 0 0 0 - 12.9145 13.1498 7.7902 H 0 0 0 - 11.6464 12.8336 6.5796 H 0 0 0 - 11.7686 12.2152 10.8406 H 0 0 0 - 10.8330 14.7717 10.1692 H 0 0 0 - 12.3077 13.7843 10.0334 H 0 0 0 - 10.4930 15.4624 7.5236 H 0 0 0 - 10.3623 14.0423 6.4403 H 0 0 0 - 8.4772 14.8879 8.7031 H 0 0 0 - 10.6548 12.2523 13.0534 H 0 0 0 - 9.5472 10.9597 12.5329 H 0 0 0 - 11.2840 10.6200 12.7244 H 0 0 0 - 13.0797 15.9617 9.5446 H 0 0 0 - 6.7644 14.3516 6.9662 H 0 0 0 - 7.9146 15.5772 6.3802 H 0 0 0 - 8.0632 13.8873 5.8411 H 0 0 0 - 13.4149 15.9939 7.0345 H 0 0 0 - 13.8252 14.4412 7.8021 H 0 0 0 - 12.2878 14.6207 6.9233 H 0 0 0 - 11.8947 17.3452 8.1532 H 0 0 0 - 1 2 1 0 - 1 3 1 0 - 1 4 1 0 - 2 5 1 0 - 3 6 1 0 - 4 7 1 0 - 8 9 1 0 - 8 10 1 0 - 8 29 1 0 - 8 30 1 0 - 9 11 1 0 - 9 12 1 0 - 9 31 1 0 - 10 13 1 0 - 10 14 1 0 - 10 15 1 0 - 11 32 1 0 - 11 33 1 0 - 11 34 1 0 - 12 35 1 0 - 13 16 1 0 - 13 17 1 0 - 13 18 1 0 - 14 19 1 0 - 14 36 1 0 - 14 37 1 0 - 15 20 1 0 - 15 38 1 0 - 15 39 1 0 - 16 21 1 0 - 16 22 1 0 - 16 19 1 0 - 17 23 1 0 - 18 20 1 0 - 19 40 1 0 - 19 41 1 0 - 20 24 1 0 - 20 42 1 0 - 21 25 1 0 - 21 43 1 0 - 21 44 1 0 - 22 23 1 0 - 22 45 1 0 - 22 46 1 0 - 23 26 1 0 - 23 47 1 0 - 24 48 1 0 - 24 49 1 0 - 24 50 1 0 - 25 27 1 0 - 25 28 1 0 - 25 51 1 0 - 26 52 1 0 - 26 53 1 0 - 26 54 1 0 - 27 55 1 0 - 27 56 1 0 - 27 57 1 0 - 28 58 1 0 -> -v1_err_NSC-103019 - -$$$$ -696067 -ROtclserve11150015392D 0 0.00000 0.00000247057 -999-99-9 - 77 97 0 0 0 0 0 0 0 0 4 V2000 - 4.4988 -3.1022 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 5.2798 -2.5347 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.9814 -2.3913 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 4.0161 -2.3913 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.7178 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4817 -1.7022 0.0000 Ru 0 3 0 0 0 0 0 0 0 0 0 0 - 6.2758 -2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4988 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7228 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2696 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6223 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9643 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9990 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4647 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9732 0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9385 0.0082 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 5.3954 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9322 2.2725 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.1785 3.2059 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.4202 2.9797 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.7696 2.0798 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 3.7438 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2434 2.7632 0.0000 Ru 0 3 0 0 0 0 0 0 0 0 0 0 - 2.7350 4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0109 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6600 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9038 3.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8991 3.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2485 2.6357 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 5.6673 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0219 2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6725 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9685 4.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3717 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2377 -0.7500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 10.1037 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6037 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6037 -1.1160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 10.9697 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8358 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4697 1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4697 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3743 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8127 1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2206 -3.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8933 -2.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3310 -2.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8788 -4.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4988 -4.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1188 -4.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6609 -2.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1059 -2.6964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7847 -3.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6822 -1.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8068 -1.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8571 -2.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0983 -2.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0197 -1.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1464 -1.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2907 4.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4601 4.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1793 3.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7756 2.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4220 1.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2244 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4135 0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1766 0.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6084 0.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3779 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2121 1.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9421 2.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4464 3.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2036 4.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3611 4.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7007 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1944 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 6 1 0 0 0 0 - 2 7 1 0 0 0 0 - 1 8 1 0 0 0 0 - 5 9 1 0 0 0 0 - 4 10 1 0 0 0 0 - 3 11 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 6 15 1 0 0 0 0 - 6 16 1 0 0 0 0 - 6 17 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 20 1 0 0 0 0 - 20 21 2 0 0 0 0 - 18 22 1 0 0 0 0 - 18 23 1 0 0 0 0 - 19 24 1 0 0 0 0 - 18 25 1 0 0 0 0 - 22 26 1 0 0 0 0 - 21 27 1 0 0 0 0 - 20 28 1 0 0 0 0 - 23 29 1 0 0 0 0 - 23 30 1 0 0 0 0 - 23 31 1 0 0 0 0 - 23 32 1 0 0 0 0 - 23 33 1 0 0 0 0 - 23 34 1 0 0 0 0 - 36 37 2 0 0 0 0 - 37 38 2 0 0 0 0 - 37 39 1 0 0 0 0 - 37 40 1 0 0 0 0 - 40 41 1 0 0 0 0 - 40 42 1 0 0 0 0 - 40 43 1 0 0 0 0 - 16 44 1 0 0 0 0 - 30 45 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 1 0 0 0 0 - 3 6 1 0 0 0 0 - 2 6 1 0 0 0 0 - 12 13 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 12 17 1 0 0 0 0 - 16 17 2 0 0 0 0 - 21 22 1 0 0 0 0 - 22 23 1 0 0 0 0 - 21 23 1 0 0 0 0 - 20 23 1 0 0 0 0 - 19 23 1 0 0 0 0 - 29 30 2 0 0 0 0 - 30 31 1 0 0 0 0 - 31 32 2 0 0 0 0 - 32 33 1 0 0 0 0 - 33 34 2 0 0 0 0 - 29 34 1 0 0 0 0 - 35 44 2 0 0 0 0 - 44 45 1 0 0 0 0 - 7 46 1 0 0 0 0 - 7 47 1 0 0 0 0 - 7 48 1 0 0 0 0 - 8 49 1 0 0 0 0 - 8 50 1 0 0 0 0 - 8 51 1 0 0 0 0 - 9 52 1 0 0 0 0 - 9 53 1 0 0 0 0 - 9 54 1 0 0 0 0 - 10 55 1 0 0 0 0 - 10 56 1 0 0 0 0 - 10 57 1 0 0 0 0 - 11 58 1 0 0 0 0 - 11 59 1 0 0 0 0 - 11 60 1 0 0 0 0 - 24 61 1 0 0 0 0 - 24 62 1 0 0 0 0 - 24 63 1 0 0 0 0 - 25 64 1 0 0 0 0 - 25 65 1 0 0 0 0 - 25 66 1 0 0 0 0 - 26 67 1 0 0 0 0 - 26 68 1 0 0 0 0 - 26 69 1 0 0 0 0 - 27 70 1 0 0 0 0 - 27 71 1 0 0 0 0 - 27 72 1 0 0 0 0 - 28 73 1 0 0 0 0 - 28 74 1 0 0 0 0 - 28 75 1 0 0 0 0 - 36 76 1 0 0 0 0 - 45 77 1 0 0 0 0 -M CHG 4 6 1 23 1 36 1 39 -1 -M RAD 8 1 2 2 2 3 2 4 2 16 2 18 2 19 2 20 2 -M RAD 2 21 2 30 2 -M END -> -v1_err_NSC-696067 - -$$$$ -152145 - -OEChem-09200522302D - - 30 29 0 0 0 0 0 0 0999 V2000 - 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4030 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1350 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1350 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4030 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0010 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5369 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1350 7.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4030 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 4.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8660 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6719 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.8660 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6719 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0010 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5380 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7321 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5369 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0000 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7321 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5380 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 18 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 19 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 20 1 0 0 0 0 - 4 6 2 0 0 0 0 - 4 21 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 2 3 0 0 0 - 8 16 1 0 0 0 0 - 9 22 1 0 0 0 0 - 9 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 10 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 11 27 1 0 0 0 0 - 12 28 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 29 1 0 0 0 0 - 14 16 2 3 0 0 0 - 17 30 1 0 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-152145 - -$$$$ -152146 - -OEChem-09200522302D - - 28 28 0 0 0 0 0 0 0999 V2000 - 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 17 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 18 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 6 2 0 0 0 0 - 4 20 1 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 2 3 0 0 0 - 8 16 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 16 2 3 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-152146 - -$$$$ - - -ISIS- 07210508282D - - 28 28 0 0 0 0 0 0 0 0999 V2000 - 1.4655 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1975 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4655 -2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1975 -2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 -3.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1975 1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4655 -5.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0635 1.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 1.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5994 -6.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 -6.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 -0.3367 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 2.3315 -4.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1975 0.1633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4655 -4.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9285 -1.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7344 -1.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.9285 -3.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7344 -3.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0635 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6005 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7946 1.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5994 -6.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.0625 -6.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3315 -6.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7946 -0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 5 2 0 0 0 0 - 3 6 1 0 0 0 0 - 4 6 2 0 0 0 0 - 5 13 1 0 0 0 0 - 6 14 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 2 3 0 0 0 - 8 16 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 16 2 3 0 0 0 - 1 17 1 0 0 0 0 - 2 18 1 0 0 0 0 - 3 19 1 0 0 0 0 - 4 20 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 13 28 1 0 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-152146a - -$$$$ -175453 - -OEChem-09200522352D - - 67 70 0 0 0 0 0 0 0999 V2000 - 5.4641 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 5.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -5.1550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -6.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9904 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -0.6550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7321 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8301 -6.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8301 -4.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6244 3.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6244 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -5.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1244 2.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7953 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5947 1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7976 1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9272 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2583 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 -6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 -6.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5273 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 10 2 0 0 0 0 - 1 11 1 0 0 0 0 - 1 50 1 0 0 0 0 - 2 10 1 0 0 0 0 - 2 12 2 0 0 0 0 - 2 51 1 0 0 0 0 - 3 14 2 0 0 0 0 - 3 20 1 0 0 0 0 - 3 52 1 0 0 0 0 - 4 14 1 0 0 0 0 - 4 17 2 0 0 0 0 - 4 53 1 0 0 0 0 - 5 15 2 0 0 0 0 - 5 21 1 0 0 0 0 - 5 54 1 0 0 0 0 - 6 16 2 0 0 0 0 - 6 22 1 0 0 0 0 - 6 55 1 0 0 0 0 - 7 18 2 0 0 0 0 - 7 23 1 0 0 0 0 - 7 56 1 0 0 0 0 - 8 19 2 0 0 0 0 - 8 24 1 0 0 0 0 - 8 57 1 0 0 0 0 - 9 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 58 1 0 0 0 0 - 9 59 1 0 0 0 0 - 10 48 1 0 0 0 0 - 11 13 2 0 0 0 0 - 11 26 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 31 1 0 0 0 0 - 13 32 1 0 0 0 0 - 14 49 1 0 0 0 0 - 15 18 1 0 0 0 0 - 16 19 1 0 0 0 0 - 17 25 1 0 0 0 0 - 17 30 1 0 0 0 0 - 18 33 1 0 0 0 0 - 19 39 1 0 0 0 0 - 20 25 1 0 0 0 0 - 20 28 2 3 0 0 0 - 21 23 1 0 0 0 0 - 21 27 2 3 0 0 0 - 22 24 1 0 0 0 0 - 22 29 2 3 0 0 0 - 23 40 2 0 0 0 0 - 24 41 2 0 0 0 0 - 25 42 2 0 0 0 0 - 26 27 1 0 0 0 0 - 26 60 1 0 0 0 0 - 28 29 1 0 0 0 0 - 30 34 1 0 0 0 0 - 30 35 1 0 0 0 0 - 31 36 1 0 0 0 0 - 31 43 2 0 0 0 0 - 32 61 1 0 0 0 0 - 33 62 1 0 0 0 0 - 34 63 1 0 0 0 0 - 35 64 1 0 0 0 0 - 36 65 1 0 0 0 0 - 37 48 1 0 0 0 0 - 37 66 1 0 0 0 0 - 38 49 1 0 0 0 0 - 38 67 1 0 0 0 0 - 44 48 2 0 0 0 0 - 45 48 2 0 0 0 0 - 46 49 2 0 0 0 0 - 47 49 2 0 0 0 0 -M CHG 2 31 1 39 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-175453 - -$$$$ -1904060 - -OEChem-09210504392D - - 42 43 0 1 0 0 0 0 0999 V2000 - 7.7331 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3312 3.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.4030 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.1972 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3312 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0021 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7341 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 31 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 6 1 0 0 0 0 - 2 32 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 33 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 34 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 35 1 0 0 0 0 - 6 10 2 0 0 0 0 - 6 36 1 0 0 0 0 - 7 11 2 0 0 0 0 - 7 37 1 0 0 0 0 - 8 12 2 0 0 0 0 - 8 38 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 14 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 13 1 0 0 0 0 - 11 21 1 0 0 0 0 - 12 22 1 0 0 0 0 - 13 17 1 0 0 0 0 - 13 26 2 0 0 0 0 - 14 19 1 0 0 0 0 - 14 27 2 0 0 0 0 - 15 16 1 0 0 0 0 - 15 18 1 0 0 0 0 - 15 28 2 0 0 0 0 - 16 20 1 0 0 0 0 - 16 29 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 39 1 0 0 0 0 - 18 40 1 0 0 0 0 - 19 20 2 3 0 0 0 - 21 23 1 0 0 0 0 - 21 25 1 0 0 0 0 - 22 24 1 0 0 0 0 - 22 30 2 0 0 0 0 - 23 41 1 0 0 0 0 - 24 42 1 0 0 0 0 -M CHG 2 22 1 25 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-1904060 - -$$$$ -238918 - -OEChem-09200522462D - - 51 52 0 0 0 0 0 0 0999 V2000 - 9.7942 7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -5.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -3.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -3.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 7.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -7.9050 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 11.5263 8.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -8.4050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 7.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -5.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3913 6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1972 5.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 -6.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6762 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0747 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5422 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9407 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3860 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9875 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1181 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7195 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3291 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0632 8.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9292 6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 4 2 0 0 0 0 - 1 11 1 0 0 0 0 - 2 3 2 0 0 0 0 - 2 12 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 14 1 0 0 0 0 - 5 11 2 0 0 0 0 - 5 18 1 0 0 0 0 - 6 12 2 0 0 0 0 - 6 17 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 31 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 31 1 0 0 0 0 - 9 32 1 0 0 0 0 - 10 33 1 0 0 0 0 - 11 23 1 0 0 0 0 - 12 24 1 0 0 0 0 - 13 17 2 0 0 0 0 - 13 19 1 0 0 0 0 - 14 18 2 0 0 0 0 - 14 21 1 0 0 0 0 - 15 20 1 0 0 0 0 - 15 28 2 0 0 0 0 - 15 32 1 0 0 0 0 - 16 22 1 0 0 0 0 - 16 29 2 0 0 0 0 - 16 33 1 0 0 0 0 - 19 20 1 0 0 0 0 - 21 22 2 3 0 0 0 - 23 25 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 27 1 0 0 0 0 - 24 30 2 0 0 0 0 - 1 34 1 0 0 0 0 - 2 35 1 0 0 0 0 - 3 36 1 0 0 0 0 - 4 37 1 0 0 0 0 - 5 38 1 0 0 0 0 - 6 39 1 0 0 0 0 - 7 40 1 0 0 0 0 - 7 41 1 0 0 0 0 - 8 42 1 0 0 0 0 - 8 43 1 0 0 0 0 - 9 44 1 0 0 0 0 - 9 45 1 0 0 0 0 - 10 46 1 0 0 0 0 - 10 47 1 0 0 0 0 - 19 48 1 0 0 0 0 - 20 49 1 0 0 0 0 - 25 50 1 0 0 0 0 - 26 51 1 0 0 0 0 -M CHG 2 24 1 27 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-238918 - -$$$$ -259383 - -OEChem-09200522502D - - 94 99 0 0 0 0 0 0 0999 V2000 - 7.7991 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7052 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7991 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7991 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7052 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -1.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 1.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 4.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -4.7275 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5369 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0174 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7167 1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 5.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7331 4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -5.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 1.7725 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 12.1972 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1112 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3348 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4870 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6230 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3993 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2471 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7130 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0930 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4450 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8250 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0212 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8681 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-1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2572 1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0622 6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1962 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 -6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 2 20 1 0 0 0 0 - 3 41 1 0 0 0 0 - 4 41 1 0 0 0 0 - 5 42 1 0 0 0 0 - 6 42 1 0 0 0 0 - 7 9 2 0 0 0 0 - 7 11 1 0 0 0 0 - 8 10 2 0 0 0 0 - 8 12 1 0 0 0 0 - 9 21 1 0 0 0 0 - 10 22 1 0 0 0 0 - 11 23 2 0 0 0 0 - 12 24 2 0 0 0 0 - 13 19 2 0 0 0 0 - 13 25 1 0 0 0 0 - 14 20 2 0 0 0 0 - 14 26 1 0 0 0 0 - 15 21 2 0 0 0 0 - 15 23 1 0 0 0 0 - 16 22 2 0 0 0 0 - 16 24 1 0 0 0 0 - 17 27 1 0 0 0 0 - 17 43 2 3 0 0 0 - 18 37 1 0 0 0 0 - 18 44 2 3 0 0 0 - 19 29 1 0 0 0 0 - 20 30 1 0 0 0 0 - 21 44 1 0 0 0 0 - 22 43 1 0 0 0 0 - 23 45 1 0 0 0 0 - 24 46 1 0 0 0 0 - 25 28 2 0 0 0 0 - 25 32 1 0 0 0 0 - 26 31 1 0 0 0 0 - 26 38 2 0 0 0 0 - 27 28 1 0 0 0 0 - 27 33 2 0 0 0 0 - 28 34 1 0 0 0 0 - 29 30 1 0 0 0 0 - 29 34 2 0 0 0 0 - 30 35 2 0 0 0 0 - 31 35 1 0 0 0 0 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53 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-259383 - -$$$$ -259384 - -OEChem-09200522502D - - 95100 0 0 0 0 0 0 0999 V2000 - 12.7341 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7341 2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 5.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -5.3475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0218 2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7123 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9282 2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8059 -2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8059 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9282 1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1112 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3348 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4870 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6230 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3993 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2471 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7130 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0930 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4450 2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8250 3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0212 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8681 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6412 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2891 -2.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0622 -3.5825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9091 -3.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0021 -2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4769 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2572 1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0622 6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1962 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 -6.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -4.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7052 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7991 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7991 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7052 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7991 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4651 -2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -1.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3312 1.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 4.7275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -4.7275 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5369 1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1972 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0174 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7167 1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5991 5.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7331 4.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -5.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 1.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 39 1 0 0 0 0 - 2 40 1 0 0 0 0 - 3 41 1 0 0 0 0 - 4 42 1 0 0 0 0 - 5 43 1 0 0 0 0 - 6 44 1 0 0 0 0 - 7 45 1 0 0 0 0 - 8 46 1 0 0 0 0 - 9 47 1 0 0 0 0 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0 0 0 0 - 54 65 1 0 0 0 0 - 54 67 2 0 0 0 0 - 55 66 2 0 0 0 0 - 55 71 1 0 0 0 0 - 56 73 1 0 0 0 0 - 57 74 1 0 0 0 0 - 58 63 2 0 0 0 0 - 58 79 1 0 0 0 0 - 59 82 1 0 0 0 0 - 60 81 1 0 0 0 0 - 61 83 1 0 0 0 0 - 62 84 1 0 0 0 0 - 63 66 1 0 0 0 0 - 63 85 1 0 0 0 0 - 64 89 1 0 0 0 0 - 65 90 1 0 0 0 0 - 66 91 1 0 0 0 0 - 67 69 1 0 0 0 0 - 67 72 1 0 0 0 0 - 68 70 1 0 0 0 0 - 68 80 1 0 0 0 0 - 69 70 1 0 0 0 0 - 69 86 2 0 0 0 0 - 70 87 2 0 0 0 0 - 71 81 2 3 0 0 0 - 72 82 2 3 0 0 0 - 75 79 1 0 0 0 0 - 76 79 1 0 0 0 0 - 77 80 1 0 0 0 0 - 78 80 1 0 0 0 0 - 83 92 1 0 0 0 0 - 83 93 1 0 0 0 0 - 84 88 2 0 0 0 0 - 84 94 1 0 0 0 0 - 85 95 1 0 0 0 0 -M CHG 1 84 1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-259384 - -$$$$ -266259 - -OEChem-09200522502D - - 52 55 0 0 0 0 0 0 0999 V2000 - 10.3991 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3991 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4931 2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4931 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 6.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 3.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -5.4400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 5.1350 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 3.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -5.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 6.5600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.0010 -5.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9349 1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9349 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4859 2.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4859 -0.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 7.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4040 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4040 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 2 4 1 0 0 0 0 - 3 15 2 0 0 0 0 - 4 16 2 0 0 0 0 - 5 8 2 0 0 0 0 - 5 13 1 0 0 0 0 - 6 7 2 0 0 0 0 - 6 14 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 9 13 2 0 0 0 0 - 9 19 1 0 0 0 0 - 10 14 2 0 0 0 0 - 10 20 1 0 0 0 0 - 11 19 1 0 0 0 0 - 11 25 2 3 0 0 0 - 12 20 1 0 0 0 0 - 12 26 2 3 0 0 0 - 13 29 1 0 0 0 0 - 14 30 1 0 0 0 0 - 15 16 1 0 0 0 0 - 15 21 1 0 0 0 0 - 16 22 1 0 0 0 0 - 17 20 2 0 0 0 0 - 17 31 1 0 0 0 0 - 18 19 2 0 0 0 0 - 18 35 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 27 2 3 0 0 0 - 22 24 1 0 0 0 0 - 22 28 2 3 0 0 0 - 23 24 2 0 0 0 0 - 25 27 1 0 0 0 0 - 26 28 1 0 0 0 0 - 29 32 1 0 0 0 0 - 29 33 1 0 0 0 0 - 30 34 1 0 0 0 0 - 30 36 2 0 0 0 0 - 1 37 1 0 0 0 0 - 2 38 1 0 0 0 0 - 3 39 1 0 0 0 0 - 4 40 1 0 0 0 0 - 5 41 1 0 0 0 0 - 6 42 1 0 0 0 0 - 7 43 1 0 0 0 0 - 8 44 1 0 0 0 0 - 9 45 1 0 0 0 0 - 10 46 1 0 0 0 0 - 11 47 1 0 0 0 0 - 12 48 1 0 0 0 0 - 31 49 1 0 0 0 0 - 32 50 1 0 0 0 0 - 33 51 1 0 0 0 0 - 34 52 1 0 0 0 0 -M CHG 2 30 1 35 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-266259 - -$$$$ -267269 - -OEChem-09200522502D - - 56 57 0 0 0 0 0 0 0999 V2000 - 6.0010 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0632 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1972 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9292 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0632 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1972 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9292 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5991 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3312 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3312 5.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -6.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7953 5.6550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 3.4030 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6613 6.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1972 4.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7953 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0632 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4662 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.0632 5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5210 1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1225 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8112 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2097 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9451 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3437 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7942 5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0021 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1982 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 2 4 2 0 0 0 0 - 2 6 1 0 0 0 0 - 3 12 1 0 0 0 0 - 4 13 1 0 0 0 0 - 5 14 2 0 0 0 0 - 6 15 2 0 0 0 0 - 7 12 2 0 0 0 0 - 7 14 1 0 0 0 0 - 8 13 2 0 0 0 0 - 8 15 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 10 16 1 0 0 0 0 - 11 17 1 0 0 0 0 - 12 21 1 0 0 0 0 - 13 20 1 0 0 0 0 - 14 26 1 0 0 0 0 - 15 27 1 0 0 0 0 - 16 22 1 0 0 0 0 - 16 31 2 0 0 0 0 - 17 24 1 0 0 0 0 - 17 32 2 0 0 0 0 - 18 20 1 0 0 0 0 - 18 23 1 0 0 0 0 - 18 33 2 0 0 0 0 - 19 21 1 0 0 0 0 - 19 25 1 0 0 0 0 - 19 34 2 0 0 0 0 - 22 23 1 0 0 0 0 - 24 25 2 3 0 0 0 - 26 28 1 0 0 0 0 - 26 29 1 0 0 0 0 - 27 30 1 0 0 0 0 - 27 35 2 0 0 0 0 - 1 36 1 0 0 0 0 - 2 37 1 0 0 0 0 - 3 38 1 0 0 0 0 - 4 39 1 0 0 0 0 - 5 40 1 0 0 0 0 - 6 41 1 0 0 0 0 - 7 42 1 0 0 0 0 - 8 43 1 0 0 0 0 - 9 44 1 0 0 0 0 - 9 45 1 0 0 0 0 - 10 46 1 0 0 0 0 - 10 47 1 0 0 0 0 - 11 48 1 0 0 0 0 - 11 49 1 0 0 0 0 - 20 50 1 0 0 0 0 - 21 51 1 0 0 0 0 - 22 52 1 0 0 0 0 - 23 53 1 0 0 0 0 - 28 54 1 0 0 0 0 - 29 55 1 0 0 0 0 - 30 56 1 0 0 0 0 -M CHG 1 27 1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-267269 - -$$$$ -2829109 - -OEChem-09210507512D - - 44 46 0 1 0 0 0 0 0999 V2000 - 5.5714 3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1701 2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7014 -4.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4334 -4.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9890 4.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5674 -5.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1646 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5674 -3.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9836 4.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5823 3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7014 -5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4334 -5.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4334 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9334 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5674 -2.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7524 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6244 -0.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2425 -0.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9334 0.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4334 -2.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3457 1.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3903 5.5706 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 3.8354 -5.6360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 2.5878 3.5344 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.2995 -5.6360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.8025 6.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8354 -6.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3848 5.6751 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.0000 4.3434 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 7.2995 -6.6360 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.7014 -2.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7469 2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9693 -5.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1810 2.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1655 -5.1360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1880 3.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9179 2.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1645 -3.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9704 -3.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6246 5.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5674 -6.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9704 -2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0547 6.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2984 -6.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 7 2 0 0 0 0 - 1 9 1 0 0 0 0 - 1 36 1 0 0 0 0 - 2 7 1 0 0 0 0 - 2 10 2 0 0 0 0 - 2 37 1 0 0 0 0 - 3 8 2 0 0 0 0 - 3 11 1 0 0 0 0 - 3 38 1 0 0 0 0 - 4 8 1 0 0 0 0 - 4 12 2 0 0 0 0 - 4 39 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 10 1 0 0 0 0 - 5 40 1 0 0 0 0 - 6 11 2 0 0 0 0 - 6 12 1 0 0 0 0 - 6 41 1 0 0 0 0 - 7 16 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 23 1 0 0 0 0 - 12 25 1 0 0 0 0 - 13 17 2 0 0 0 0 - 13 18 1 0 0 0 0 - 13 20 1 0 0 0 0 - 14 17 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 21 2 3 0 0 0 - 15 20 1 0 0 0 0 - 15 31 2 0 0 0 0 - 16 21 1 0 0 0 0 - 16 32 2 0 0 0 0 - 18 19 2 0 0 0 0 - 20 42 1 0 0 0 0 - 22 26 1 0 0 0 0 - 22 28 1 0 0 0 0 - 23 27 1 0 0 0 0 - 23 33 2 0 0 0 0 - 24 29 1 0 0 0 0 - 24 34 2 0 0 0 0 - 25 30 1 0 0 0 0 - 25 35 2 0 0 0 0 - 26 43 1 0 0 0 0 - 27 44 1 0 0 0 0 -M CHG 6 23 1 24 1 25 1 28 -1 29 -1 30 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-2829109 - -$$$$ -2830774 - -OEChem-09210507522D - - 29 32 0 0 0 0 0 0 0999 V2000 - 6.8564 3.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3564 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0245 0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1584 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1584 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2924 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0245 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2924 0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3744 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2765 -2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6067 -2.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.7615 1.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3676 2.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3824 -0.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1745 -1.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0585 -3.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8905 -0.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4264 1.3740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.7565 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8905 -1.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4264 2.3740 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.5604 0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0287 -3.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3933 3.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1664 3.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3194 3.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -2.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2934 -0.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4274 -1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 24 1 0 0 0 0 - 1 25 1 0 0 0 0 - 1 26 1 0 0 0 0 - 2 12 2 0 0 0 0 - 2 13 1 0 0 0 0 - 3 5 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 12 1 0 0 0 0 - 4 6 1 0 0 0 0 - 4 7 1 0 0 0 0 - 4 15 2 0 0 0 0 - 5 8 1 0 0 0 0 - 5 13 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 14 1 0 0 0 0 - 7 17 1 0 0 0 0 - 8 18 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 11 1 0 0 0 0 - 9 14 2 0 0 0 0 - 10 15 1 0 0 0 0 - 10 16 2 0 0 0 0 - 11 23 1 0 0 0 0 - 11 27 1 0 0 0 0 - 16 23 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 20 1 0 0 0 0 - 18 21 1 0 0 0 0 - 18 22 2 0 0 0 0 - 19 28 1 0 0 0 0 - 20 29 1 0 0 0 0 -M CHG 2 18 1 21 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-2830774 - -$$$$ -372255 - -OEChem-09200523092D - - 94100 0 1 0 0 0 0 0999 V2000 - 11.5783 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5783 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7122 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2481 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7122 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8462 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2481 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1142 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1142 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9802 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9802 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8462 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1103 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6341 5.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5322 5.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2043 -1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2043 -4.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7401 4.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9802 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9802 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8462 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1142 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1142 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8462 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1103 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7320 5.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5161 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3103 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6501 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3103 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5161 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5783 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5783 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2481 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 10.7122 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 - 8.9802 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9802 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2481 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7122 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6501 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4443 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4443 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1142 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8462 -3.5000 0.0000 N 0 0 0 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0 0 0 0 0 0 - 7.5772 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3821 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5783 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3781 -3.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5063 -5.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3221 6.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 4 1 0 0 0 0 - 1 63 1 0 0 0 0 - 2 5 2 0 0 0 0 - 2 6 1 0 0 0 0 - 2 64 1 0 0 0 0 - 3 7 1 0 0 0 0 - 3 65 1 0 0 0 0 - 4 8 2 0 0 0 0 - 4 66 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 67 1 0 0 0 0 - 6 10 2 0 0 0 0 - 6 68 1 0 0 0 0 - 7 23 2 0 0 0 0 - 7 69 1 0 0 0 0 - 8 23 1 0 0 0 0 - 8 70 1 0 0 0 0 - 9 24 2 0 0 0 0 - 9 71 1 0 0 0 0 - 10 24 1 0 0 0 0 - 10 72 1 0 0 0 0 - 11 13 2 0 0 0 0 - 11 25 1 0 0 0 0 - 11 73 1 0 0 0 0 - 12 14 1 0 0 0 0 - 12 25 2 0 0 0 0 - 12 74 1 0 0 0 0 - 13 26 1 0 0 0 0 - 13 75 1 0 0 0 0 - 14 26 2 0 0 0 0 - 14 76 1 0 0 0 0 - 15 18 2 0 0 0 0 - 15 27 1 0 0 0 0 - 15 77 1 0 0 0 0 - 16 17 2 0 0 0 0 - 16 28 1 0 0 0 0 - 16 78 1 0 0 0 0 - 17 29 1 0 0 0 0 - 17 79 1 0 0 0 0 - 18 30 1 0 0 0 0 - 18 80 1 0 0 0 0 - 19 27 2 0 0 0 0 - 19 32 1 0 0 0 0 - 19 81 1 0 0 0 0 - 20 28 2 0 0 0 0 - 20 31 1 0 0 0 0 - 20 82 1 0 0 0 0 - 21 23 1 0 0 0 0 - 21 39 1 0 0 0 0 - 21 83 1 0 0 0 0 - 21 84 1 0 0 0 0 - 22 24 1 0 0 0 0 - 22 40 1 0 0 0 0 - 22 85 1 0 0 0 0 - 22 86 1 0 0 0 0 - 25 37 1 0 0 0 0 - 26 38 1 0 0 0 0 - 27 51 1 0 0 0 0 - 28 52 1 0 0 0 0 - 29 31 2 0 0 0 0 - 29 43 1 0 0 0 0 - 30 32 1 0 0 0 0 - 30 45 2 0 0 0 0 - 31 44 1 0 0 0 0 - 32 46 2 0 0 0 0 - 33 34 1 0 0 0 0 - 33 41 1 0 0 0 0 - 33 43 2 0 0 0 0 - 34 44 2 0 0 0 0 - 34 58 1 0 0 0 0 - 35 36 1 0 0 0 0 - 35 42 2 3 0 0 0 - 35 45 1 0 0 0 0 - 36 46 1 0 0 0 0 - 36 59 2 0 0 0 0 - 37 41 1 0 0 0 0 - 37 53 1 0 0 0 0 - 37 87 1 0 0 0 0 - 38 42 1 0 0 0 0 - 38 54 1 0 0 0 0 - 38 88 1 0 0 0 0 - 39 47 1 0 0 0 0 - 39 60 2 0 0 0 0 - 40 48 1 0 0 0 0 - 40 61 2 0 0 0 0 - 41 49 2 3 0 0 0 - 42 50 1 0 0 0 0 - 47 49 1 0 0 0 0 - 47 89 1 0 0 0 0 - 48 50 2 3 0 0 0 - 51 55 1 0 0 0 0 - 51 56 1 0 0 0 0 - 52 57 1 0 0 0 0 - 52 62 2 0 0 0 0 - 53 90 1 0 0 0 0 - 54 91 1 0 0 0 0 - 55 92 1 0 0 0 0 - 56 93 1 0 0 0 0 - 57 94 1 0 0 0 0 -M CHG 2 52 1 58 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-372255 - -$$$$ -376650 - -OEChem-09200523102D - - 94 98 0 1 0 0 0 0 0999 V2000 - 9.3478 -3.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7462 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0166 -1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2585 6.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -7.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6746 -2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3738 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 2.3530 0.0000 C 0 0 0 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0 0 - 2 66 1 0 0 0 0 - 3 23 1 0 0 0 0 - 3 67 1 0 0 0 0 - 3 68 1 0 0 0 0 - 3 69 1 0 0 0 0 - 4 24 1 0 0 0 0 - 4 70 1 0 0 0 0 - 4 71 1 0 0 0 0 - 4 72 1 0 0 0 0 - 5 6 2 0 0 0 0 - 5 11 1 0 0 0 0 - 5 73 1 0 0 0 0 - 6 12 1 0 0 0 0 - 6 74 1 0 0 0 0 - 7 13 2 0 0 0 0 - 7 14 1 0 0 0 0 - 7 75 1 0 0 0 0 - 8 15 2 0 0 0 0 - 8 16 1 0 0 0 0 - 8 76 1 0 0 0 0 - 9 17 2 0 0 0 0 - 9 18 1 0 0 0 0 - 9 77 1 0 0 0 0 - 10 19 2 0 0 0 0 - 10 20 1 0 0 0 0 - 10 78 1 0 0 0 0 - 11 25 2 0 0 0 0 - 11 79 1 0 0 0 0 - 12 26 2 0 0 0 0 - 12 80 1 0 0 0 0 - 13 21 1 0 0 0 0 - 13 81 1 0 0 0 0 - 14 22 2 0 0 0 0 - 14 82 1 0 0 0 0 - 15 23 1 0 0 0 0 - 15 83 1 0 0 0 0 - 16 24 2 0 0 0 0 - 16 84 1 0 0 0 0 - 17 27 1 0 0 0 0 - 17 85 1 0 0 0 0 - 18 30 2 0 0 0 0 - 18 86 1 0 0 0 0 - 19 28 1 0 0 0 0 - 19 87 1 0 0 0 0 - 20 29 2 0 0 0 0 - 20 88 1 0 0 0 0 - 21 32 2 0 0 0 0 - 22 32 1 0 0 0 0 - 23 33 2 0 0 0 0 - 24 33 1 0 0 0 0 - 25 26 1 0 0 0 0 - 25 35 1 0 0 0 0 - 26 36 1 0 0 0 0 - 27 34 2 0 0 0 0 - 27 47 1 0 0 0 0 - 28 31 2 0 0 0 0 - 28 48 1 0 0 0 0 - 29 31 1 0 0 0 0 - 29 49 1 0 0 0 0 - 30 34 1 0 0 0 0 - 30 50 1 0 0 0 0 - 31 39 1 0 0 0 0 - 32 42 1 0 0 0 0 - 33 43 1 0 0 0 0 - 34 44 1 0 0 0 0 - 35 41 1 0 0 0 0 - 35 57 2 0 0 0 0 - 36 45 2 3 0 0 0 - 36 55 1 0 0 0 0 - 37 40 1 0 0 0 0 - 37 42 2 3 0 0 0 - 37 45 1 0 0 0 0 - 38 41 1 0 0 0 0 - 38 43 2 3 0 0 0 - 38 46 1 0 0 0 0 - 39 40 1 0 0 0 0 - 39 89 1 0 0 0 0 - 40 90 1 0 0 0 0 - 44 46 2 3 0 0 0 - 47 51 1 0 0 0 0 - 47 56 1 0 0 0 0 - 48 52 1 0 0 0 0 - 48 58 2 0 0 0 0 - 49 53 1 0 0 0 0 - 49 59 2 0 0 0 0 - 50 54 1 0 0 0 0 - 50 60 2 0 0 0 0 - 51 91 1 0 0 0 0 - 52 92 1 0 0 0 0 - 53 93 1 0 0 0 0 - 54 94 1 0 0 0 0 -M CHG 6 41 -1 48 1 49 1 50 1 55 -1 56 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-376650 - -$$$$ -4105618 - -OEChem-09210512252D - - 93 95 0 1 0 0 0 0 0999 V2000 - 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 4.7500 0.0000 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0 0 0 0 0 0 0 0 - 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6603 1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 6.3301 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3301 -4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 11.5263 4.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.3400 3.9857 0.0000 O 0 5 0 0 0 0 0 0 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- 9.2382 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6182 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5062 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6592 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8862 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2098 0.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9284 2.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7320 0.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1694 3.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3957 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1928 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1369 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7383 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3335 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1306 -3.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0747 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6762 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4482 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0497 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0622 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3923 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 19 1 0 0 0 0 - 1 54 1 0 0 0 0 - 1 55 1 0 0 0 0 - 1 56 1 0 0 0 0 - 2 26 1 0 0 0 0 - 2 57 1 0 0 0 0 - 2 58 1 0 0 0 0 - 2 59 1 0 0 0 0 - 3 31 1 0 0 0 0 - 3 60 1 0 0 0 0 - 3 61 1 0 0 0 0 - 3 62 1 0 0 0 0 - 4 31 1 0 0 0 0 - 4 63 1 0 0 0 0 - 4 64 1 0 0 0 0 - 4 65 1 0 0 0 0 - 5 32 1 0 0 0 0 - 5 66 1 0 0 0 0 - 5 67 1 0 0 0 0 - 5 68 1 0 0 0 0 - 6 32 1 0 0 0 0 - 6 69 1 0 0 0 0 - 6 70 1 0 0 0 0 - 6 71 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 9 1 0 0 0 0 - 7 72 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 73 1 0 0 0 0 - 9 20 2 0 0 0 0 - 9 74 1 0 0 0 0 - 10 21 2 0 0 0 0 - 10 75 1 0 0 0 0 - 11 22 2 0 0 0 0 - 11 23 1 0 0 0 0 - 11 76 1 0 0 0 0 - 12 27 2 0 0 0 0 - 12 28 1 0 0 0 0 - 12 77 1 0 0 0 0 - 13 24 1 0 0 0 0 - 13 38 1 0 0 0 0 - 13 78 1 0 0 0 0 - 13 79 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 39 1 0 0 0 0 - 14 80 1 0 0 0 0 - 14 81 1 0 0 0 0 - 15 33 1 0 0 0 0 - 15 39 1 0 0 0 0 - 15 82 1 0 0 0 0 - 15 83 1 0 0 0 0 - 16 34 1 0 0 0 0 - 16 38 1 0 0 0 0 - 16 84 1 0 0 0 0 - 16 85 1 0 0 0 0 - 17 35 1 0 0 0 0 - 17 38 1 0 0 0 0 - 17 86 1 0 0 0 0 - 17 87 1 0 0 0 0 - 18 36 1 0 0 0 0 - 18 39 1 0 0 0 0 - 18 88 1 0 0 0 0 - 18 89 1 0 0 0 0 - 19 23 2 0 0 0 0 - 19 24 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 37 1 0 0 0 0 - 21 53 1 0 0 0 0 - 22 25 1 0 0 0 0 - 22 31 1 0 0 0 0 - 23 37 1 0 0 0 0 - 24 25 2 0 0 0 0 - 25 40 1 0 0 0 0 - 26 28 1 0 0 0 0 - 26 29 2 0 0 0 0 - 27 30 1 0 0 0 0 - 27 32 1 0 0 0 0 - 28 37 2 3 0 0 0 - 29 30 1 0 0 0 0 - 30 46 2 0 0 0 0 - 31 90 1 0 0 0 0 - 32 91 1 0 0 0 0 - 33 41 1 0 0 0 0 - 33 47 2 0 0 0 0 - 34 42 1 0 0 0 0 - 34 48 2 0 0 0 0 - 35 43 1 0 0 0 0 - 35 49 2 0 0 0 0 - 36 44 1 0 0 0 0 - 36 50 2 0 0 0 0 - 40 92 1 0 0 0 0 - 41 93 1 0 0 0 0 - 45 53 1 0 0 0 0 - 51 53 2 0 0 0 0 - 52 53 2 0 0 0 0 -M CHG 4 42 -1 43 -1 44 -1 45 -1 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-4105618 - -$$$$ -415169 - -OEChem-09200523172D - - 34 35 0 0 0 0 0 0 0999 V2000 - 6.9350 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9350 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0290 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4708 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4708 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0218 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0218 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8059 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 3 1 0 0 0 0 - 1 21 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 22 1 0 0 0 0 - 3 7 2 0 0 0 0 - 3 23 1 0 0 0 0 - 4 8 2 0 0 0 0 - 4 24 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 9 2 0 0 0 0 - 5 25 1 0 0 0 0 - 6 10 2 0 0 0 0 - 6 26 1 0 0 0 0 - 7 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 9 17 1 0 0 0 0 - 10 18 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 14 1 0 0 0 0 - 11 19 2 0 0 0 0 - 12 15 1 0 0 0 0 - 12 16 2 3 0 0 0 - 12 20 1 0 0 0 0 - 13 27 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 29 1 0 0 0 0 - 14 30 1 0 0 0 0 - 15 31 1 0 0 0 0 - 15 32 1 0 0 0 0 - 16 33 1 0 0 0 0 - 17 19 1 0 0 0 0 - 17 34 1 0 0 0 0 - 18 20 2 3 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-415169 - -$$$$ -415345 - -OEChem-09200523182D - - 30 30 0 0 0 0 0 0 0999 V2000 - 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1350 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4030 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6719 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2690 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 3 2 0 0 0 0 - 1 5 1 0 0 0 0 - 1 19 1 0 0 0 0 - 2 4 1 0 0 0 0 - 2 6 2 0 0 0 0 - 2 20 1 0 0 0 0 - 3 6 1 0 0 0 0 - 3 13 1 0 0 0 0 - 4 5 2 0 0 0 0 - 4 14 1 0 0 0 0 - 5 17 1 0 0 0 0 - 6 18 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 10 1 0 0 0 0 - 7 15 2 0 0 0 0 - 8 11 1 0 0 0 0 - 8 12 2 3 0 0 0 - 8 16 1 0 0 0 0 - 9 21 1 0 0 0 0 - 9 22 1 0 0 0 0 - 10 23 1 0 0 0 0 - 10 24 1 0 0 0 0 - 11 25 1 0 0 0 0 - 11 26 1 0 0 0 0 - 12 27 1 0 0 0 0 - 13 15 1 0 0 0 0 - 13 28 1 0 0 0 0 - 14 16 2 3 0 0 0 - 17 29 1 0 0 0 0 - 18 30 1 0 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-415345 - -$$$$ -4321486 - -OEChem-09210513142D - - 3 2 0 0 0 0 0 0 0999 V2000 - 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.5000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.5000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 - 1 3 2 0 0 0 0 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-4321486 - -$$$$ -50542 - -OEChem-09200522132D - - 21 20 0 0 0 0 0 0 0999 V2000 - 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0010 0.7500 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 5.7741 -0.0969 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 5.1541 0.9769 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7321 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9781 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2181 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2460 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4860 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 1 0 0 0 0 - 1 4 1 0 0 0 0 - 1 5 1 0 0 0 0 - 2 6 2 0 0 0 0 - 2 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 11 1 0 0 0 0 - 7 12 1 0 0 0 0 - 7 13 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 16 1 0 0 0 0 - 9 17 1 0 0 0 0 - 9 18 1 0 0 0 0 - 10 19 1 0 0 0 0 - 10 20 1 0 0 0 0 - 10 21 1 0 0 0 0 -M ISO 3 3 2 4 2 5 2 -M END -> -v1_err_PUBCHEM_COMPOUND_CID-50542 - -$$$$ - - -ISIS- 10090216502D - - 2 1 0 0 0 0 0 0 0 0999 V2000 - 0.3375 -0.9667 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 - 1.4000 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 3 0 0 0 0 -M END -> -v3 - -$$$$ - - -CPSS- 1212901457 - - 3 2 0 0 0 0 0 0 0 0 0 - -3.4100 0.7600 0.0000 C 0 0 0 0 0 0 0 - -2.5800 1.7600 0.0000 C 0 0 0 5 0 0 0 - -1.6400 0.7600 0.0000 C 0 0 0 0 0 0 0 - 1 2 1 0 2 0 0 - 2 3 1 0 2 0 0 -> -VALENCE5 - -$$$$ - - ACD/Labs0923041054 - - 33 36 0 0 0 0 0 0 0 0 1 V2000 - 16.5799 -4.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.5799 -5.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8986 -6.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8986 -7.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0505 -8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0505 -9.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8986 -10.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7469 -8.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7469 -9.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8986 -11.8573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0596 -12.4885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3632 -12.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3632 -13.8185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2114 -11.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2114 -14.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0596 -13.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.3094 -11.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3013 -13.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2881 -7.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5918 -6.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5918 -7.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4399 -5.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4963 -8.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2881 -6.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8567 -8.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6384 -7.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 23.8567 -6.0249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4399 -4.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2894 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.2894 -9.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.6194 -9.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1492 -10.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4184 -14.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 5 4 2 0 0 0 0 - 6 7 2 0 0 0 0 - 4 8 1 0 0 0 0 - 7 9 1 0 0 0 0 - 8 9 2 0 0 0 0 - 10 7 1 0 0 0 0 - 11 10 1 0 0 0 0 - 12 13 1 0 0 0 0 - 12 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 11 1 0 0 0 0 - 15 16 1 0 0 0 0 - 11 16 1 0 0 0 0 - 17 10 2 0 0 0 0 - 18 10 2 0 0 0 0 - 19 5 1 0 0 0 0 - 20 22 1 0 0 0 0 - 21 23 1 0 0 0 0 - 22 24 1 0 0 0 0 - 23 19 2 0 0 0 0 - 24 19 1 0 0 0 0 - 26 25 2 0 0 0 0 - 21 25 1 0 0 0 0 - 27 26 1 0 0 0 0 - 20 21 2 0 0 0 0 - 20 27 1 0 0 0 0 - 28 22 2 0 0 0 0 - 29 27 1 0 0 0 0 - 30 25 1 0 0 0 0 - 31 30 1 0 0 0 0 - 32 31 1 0 0 0 0 - 33 13 1 0 0 0 0 -M END -> -Viagra - -$$$$ - - ACD/Labs0509031221 - - 19 19 0 0 0 0 0 0 0 0 2 V2000 - 9.3088 -11.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3088 -13.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1569 -11.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1569 -13.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0051 -11.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0051 -13.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3483 -13.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0755 -11.4181 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7032 -11.8386 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7032 -13.2639 -0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 13.0417 -13.7239 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8962 -12.6466 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1696 -14.9935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6743 -11.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4277 -12.6122 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0990 -11.3455 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7583 -11.3455 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2363 -14.6769 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4280 -13.9080 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 3 2 0 0 0 0 - 2 4 2 0 0 0 0 - 3 5 1 0 0 0 0 - 4 6 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 2 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 12 8 1 0 0 0 0 - 7 10 1 0 0 0 0 - 13 4 1 0 0 0 0 - 14 5 1 0 0 0 0 - 15 12 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 11 1 0 0 0 0 -M CHG 2 10 1 19 -1 -M END -> -Vitamin_B1 - -$$$$ - - ACD/Labs0509031151 - - 97104 0 0 0 0 0 0 0 0 2 V2000 - 13.2721 -9.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2721 -8.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2721 -10.5918 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 - 10.6005 -9.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9464 -9.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2477 -8.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1071 -20.4546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4572 -8.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4572 -12.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3280 -13.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2721 -7.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1071 -22.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7586 -9.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9979 -8.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7786 -11.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1071 -11.6163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6005 -11.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4328 -13.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2852 -9.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4616 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2852 -11.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2643 -21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3638 -13.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1831 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5150 -21.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3997 -23.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1586 -12.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9089 -19.5708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1961 -20.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6668 -10.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1071 -19.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5420 -13.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0913 -18.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6668 -12.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7873 -8.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5717 -22.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1961 -19.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5150 -20.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1402 -21.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2748 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3638 -14.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4860 -6.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1831 -6.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2005 -18.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2852 -20.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5420 -14.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2748 -12.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2852 -19.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0528 -7.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4860 -5.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9089 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4469 -20.7358 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 8.0696 -12.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8041 -18.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1586 -17.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3910 -18.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0381 -4.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4860 -16.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2624 -7.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0739 -17.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8041 -12.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0250 -6.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6913 -4.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2835 -17.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2643 -20.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4013 -17.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4877 -8.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2835 -3.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4154 -10.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1586 -15.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0381 -5.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4860 -15.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0572 -8.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2721 -6.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8041 -17.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9735 -8.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4328 -14.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0696 -14.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4616 -4.7867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.0853 -8.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8590 -6.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6109 -17.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2145 -3.7421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2624 -6.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9089 -17.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3997 -14.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5717 -23.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1891 -13.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6109 -12.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6276 -23.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3699 -21.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3699 -18.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6189 -17.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2643 -21.9009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5717 -21.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5150 -21.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1071 -23.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3 1 1 0 0 0 0 - 2 1 3 0 0 0 0 - 5 4 1 0 0 0 0 - 14 4 1 0 0 0 0 - 17 4 1 0 0 0 0 - 4 69 1 6 0 0 0 - 6 5 2 0 0 0 0 - 11 6 1 0 0 0 0 - 24 6 1 0 0 0 0 - 12 7 1 0 0 0 0 - 29 7 1 0 0 0 0 - 31 7 1 0 0 0 0 - 11 8 2 0 0 0 0 - 13 8 1 0 0 0 0 - 20 8 1 0 0 0 0 - 18 9 1 0 0 0 0 - 15 9 2 0 0 0 0 - 32 9 1 0 0 0 0 - 16 10 1 0 0 0 0 - 18 10 2 0 0 0 0 - 23 10 1 0 0 0 0 - 74 11 1 0 0 0 0 - 22 12 1 0 0 0 0 - 97 12 1 0 0 0 0 - 26 12 1 0 0 0 0 - 19 13 2 0 0 0 0 - 24 14 1 0 0 0 0 - 14 40 1 1 0 0 0 - 14 76 1 6 0 0 0 - 21 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 27 17 1 0 0 0 0 - 77 18 1 0 0 0 0 - 30 19 1 0 0 0 0 - 35 19 1 0 0 0 0 - 35 20 1 0 0 0 0 - 20 42 1 1 0 0 0 - 20 81 1 6 0 0 0 - 34 21 1 0 0 0 0 - 30 21 2 0 0 0 0 - 25 22 1 0 0 0 0 - 65 22 1 0 0 0 0 - 94 22 1 0 0 0 0 - 27 23 1 0 0 0 0 - 41 23 1 0 0 0 0 - 23 86 1 1 0 0 0 - 24 43 1 6 0 0 0 - 38 25 1 0 0 0 0 - 36 25 1 0 0 0 0 - 96 25 1 0 0 0 0 - 36 26 1 0 0 0 0 - 27 47 1 1 0 0 0 - 54 28 1 0 0 0 0 - 38 28 1 0 0 0 0 - 52 28 1 0 0 0 0 - 56 28 2 0 0 0 0 - 37 29 2 0 0 0 0 - 39 29 1 0 0 0 0 - 33 31 2 0 0 0 0 - 34 32 1 0 0 0 0 - 32 46 1 6 0 0 0 - 37 33 1 0 0 0 0 - 88 34 1 0 0 0 0 - 89 34 1 0 0 0 0 - 35 49 1 6 0 0 0 - 87 36 1 0 0 0 0 - 95 36 1 0 0 0 0 - 44 37 1 0 0 0 0 - 45 39 2 0 0 0 0 - 51 40 1 0 0 0 0 - 70 41 1 0 0 0 0 - 50 42 1 0 0 0 0 - 71 43 1 0 0 0 0 - 48 44 2 0 0 0 0 - 48 45 1 0 0 0 0 - 91 45 1 0 0 0 0 - 72 46 1 0 0 0 0 - 53 47 1 0 0 0 0 - 92 48 1 0 0 0 0 - 73 49 1 0 0 0 0 - 63 50 2 0 0 0 0 - 79 50 1 0 0 0 0 - 62 51 2 0 0 0 0 - 80 51 1 0 0 0 0 - 61 53 2 0 0 0 0 - 78 53 1 0 0 0 0 - 75 54 1 0 0 0 0 - 70 55 1 0 0 0 0 - 60 55 1 0 0 0 0 - 64 55 2 0 0 0 0 - 71 57 1 0 0 0 0 - 68 57 2 0 0 0 0 - 83 57 1 0 0 0 0 - 72 58 1 0 0 0 0 - 66 58 2 0 0 0 0 - 82 58 1 0 0 0 0 - 73 59 1 0 0 0 0 - 67 59 2 0 0 0 0 - 84 59 1 0 0 0 0 - 85 60 1 0 0 0 0 - 85 75 1 0 0 0 0 - 93 75 1 0 0 0 0 - 90 87 1 0 0 0 0 - 3 16 1 0 0 0 0 -M CHG 2 3 1 52 -1 -M END -> -Vitamin_B12 - -$$$$ - - ACD/Labs0521041456 - - 22 20 0 0 0 0 0 0 0 0 3 V2000 - 18.2481 -10.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2668 -10.6513 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.7383 -9.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0683 -11.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2581 -9.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0583 -7.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6588 -11.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7383 -6.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8673 -6.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5981 -6.1315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6513 -14.1115 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5718 -17.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5905 -17.7633 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 9.0620 -19.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3920 -17.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5818 -18.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3820 -21.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9825 -16.9631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0620 -21.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 -22.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9218 -22.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1710 -3.7308 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 5 1 0 0 0 0 - 1 7 1 0 0 0 0 - 8 3 1 0 0 0 0 - 8 9 1 1 0 0 0 - 10 8 1 0 0 0 0 - 11 4 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 - 12 18 1 0 0 0 0 - 19 14 1 0 0 0 0 - 19 20 1 6 0 0 0 - 21 19 1 0 0 0 0 - 11 15 1 0 0 0 0 -M ISO 2 1 2 12 2 -M CHG 3 2 -1 13 -1 22 1 -M END -> -wFeature - -$$$$ - - ACD/Labs0521041458 - - 1 0 0 0 0 0 0 0 0 0 2 V2000 - 15.1710 -3.7308 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 -M CHG 1 1 1 -M END -> -wFeature2.001 - -$$$$ - - -ISIS- 04150416492D - - 26 28 0 0 0 0 0 0 0 0999 V2000 - 5.3162 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0209 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.0209 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3103 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5953 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3103 -1.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5803 -0.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7334 -1.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7402 -2.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 5.1776 -3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6570 -4.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3948 -2.9546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 6.4314 -3.8251 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 - 7.2075 -4.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6882 -3.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1424 -2.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1289 0.4424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 6.3000 0.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 5.8132 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1704 -1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8910 -1.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8877 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3875 -2.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0292 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9376 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1833 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11 13 1 0 0 0 0 - 12 13 1 0 0 0 0 - 2 6 2 0 0 0 0 - 3 4 2 0 0 0 0 - 4 5 1 0 0 0 0 - 22 7 2 0 0 0 0 - 13 14 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 9 8 1 1 0 0 0 - 3 1 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 12 1 0 0 0 0 - 12 9 1 0 0 0 0 - 2 8 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 19 1 1 0 0 0 - 20 21 1 0 0 0 0 - 21 22 1 0 0 0 0 - 18 1 1 0 0 0 0 - 12 23 1 6 0 0 0 - 2 3 1 0 0 0 0 - 17 24 1 6 0 0 0 - 9 10 1 0 0 0 0 - 17 25 1 1 0 0 0 - 10 11 1 0 0 0 0 - 24 26 1 0 0 0 0 -M END -> -wichi_clipboard - -$$$$ - - -ISIS- 04030615012D - - 1 0 0 0 0 0 0 0 0 0999 V2000 - 1.0917 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -A 1 -CH3 -M END -> -winchi_clipboard - -$$$$ - - ACD/Labs1020041743 - - 46 40 0 0 0 0 0 0 0 0 2 V2000 - 6.3006 -4.8579 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 8.7014 -4.8579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.3006 -6.4584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3006 -3.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1703 -4.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3701 -3.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4127 -4.9255 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 16.0727 -4.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4127 -6.5260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4127 -3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5530 -4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7527 -3.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9092 -9.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7903 -10.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9205 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7915 -12.2518 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 10.3808 -12.2518 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.3207 -9.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9199 -10.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2499 -10.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0502 -12.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9212 -12.2518 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 19.5104 -12.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3006 -18.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.1816 -19.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5116 -19.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3119 -21.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1829 -21.1335 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 9.7721 -21.1335 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1203 -17.0420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 7.9913 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1203 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5310 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8510 -15.7120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7120 -18.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3113 -19.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6413 -19.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.4415 -21.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3125 -21.1335 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 18.9018 -21.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5317 -17.0420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 17.4027 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5317 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9425 -17.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4315 -15.7120 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 1 0 0 0 - 3 1 1 0 0 0 0 - 4 1 1 0 0 0 0 - 5 1 1 0 0 0 0 - 6 5 1 0 0 0 0 - 7 8 2 0 0 0 0 - 9 7 1 0 0 0 0 - 10 7 1 0 0 0 0 - 11 7 1 0 0 0 0 - 12 11 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 3 0 0 0 0 - 18 17 1 0 0 0 0 - 13 15 1 0 0 0 0 - 21 20 2 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 3 0 0 0 0 - 24 23 2 0 0 0 0 - 19 21 1 0 0 0 0 - 27 26 2 0 0 0 0 - 28 27 1 0 0 0 0 - 29 28 3 0 0 0 0 - 30 29 1 0 0 0 0 - 25 27 1 0 0 0 0 - 31 25 1 0 0 0 0 - 32 31 1 0 0 0 0 - 33 31 1 0 0 0 0 - 34 31 1 0 0 0 0 - 35 32 1 0 0 0 0 - 38 37 2 0 0 0 0 - 39 38 1 0 0 0 0 - 40 39 3 0 0 0 0 - 41 40 2 0 0 0 0 - 36 38 1 0 0 0 0 - 42 36 1 0 0 0 0 - 43 42 1 0 0 0 0 - 44 42 1 0 0 0 0 - 45 42 1 0 0 0 0 - 46 43 1 0 0 0 0 -M CHG 8 1 1 2 -1 17 1 18 -1 29 1 30 -1 31 1 42 1 -M END -> -ylide_to_dbond_effect - -$$$$ - - ACD/Labs1020041755 - - 88 80 0 0 0 0 0 0 0 0 4 V2000 - 2.6600 -4.5197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.7903 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3908 -3.4603 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3908 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9913 -3.4603 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 8.7803 -4.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3808 -4.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9900 -4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6149 -9.9975 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 4.7452 -8.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3457 -7.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3457 -8.9381 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 6.3457 -10.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9462 -8.9381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7352 -10.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3357 -10.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9449 -9.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5473 -15.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6775 -14.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2781 -12.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.2781 -14.1679 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 6.2781 -15.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8786 -14.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6675 -15.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2681 -15.4979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.8773 -15.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4120 -20.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5423 -19.4879 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.1428 -17.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1428 -19.4879 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 6.1428 -20.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7433 -19.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5323 -20.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1328 -20.8179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 3.7420 -20.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3514 -4.9255 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.4816 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0821 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0821 -3.8660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 19.0821 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6826 -3.8660 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 21.4716 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0721 -5.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6814 -4.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8617 -6.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.0114 -5.7258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6814 -5.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7521 -6.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3063 -10.4033 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 17.4365 -9.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0370 -7.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.0370 -9.3438 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 19.0370 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.6375 -9.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4265 -10.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0270 -10.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6363 -10.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.8166 -11.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.9663 -11.2036 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.6363 -10.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7070 -12.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2386 -15.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3689 -14.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -12.9731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9694 -14.5736 0.0000 N 0 0 0 0 0 5 0 0 0 0 0 0 - 18.9694 -15.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.5699 -14.5736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3589 -15.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9594 -15.9036 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.5686 -15.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.7490 -17.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8986 -16.4334 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.5686 -16.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.6394 -17.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1034 -20.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2336 -19.8936 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 18.8342 -18.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.8342 -19.8936 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.8342 -21.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4347 -19.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.2236 -21.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8242 -21.2236 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 16.4334 -20.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.6137 -22.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7634 -21.7534 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 16.4334 -21.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.5042 -22.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 4 1 0 0 0 0 - 2 4 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 2 2 0 0 0 0 - 1 9 1 0 0 0 0 - 13 12 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 13 2 0 0 0 0 - 11 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 11 2 0 0 0 0 - 10 18 1 0 0 0 0 - 22 21 1 0 0 0 0 - 23 22 1 0 0 0 0 - 24 22 1 0 0 0 0 - 20 22 2 0 0 0 0 - 25 24 2 0 0 0 0 - 26 25 1 0 0 0 0 - 27 20 1 0 0 0 0 - 19 27 2 0 0 0 0 - 31 30 1 0 0 0 0 - 32 31 1 0 0 0 0 - 33 31 1 0 0 0 0 - 29 31 1 0 0 0 0 - 34 33 2 0 0 0 0 - 35 34 1 0 0 0 0 - 36 29 1 0 0 0 0 - 28 36 2 0 0 0 0 - 40 39 1 0 0 0 0 - 41 40 1 0 0 0 0 - 42 40 1 0 0 0 0 - 38 40 1 0 0 0 0 - 43 42 1 0 0 0 0 - 44 43 2 0 0 0 0 - 45 38 2 0 0 0 0 - 37 45 1 0 0 0 0 - 47 46 1 0 0 0 0 - 48 47 1 0 0 0 0 - 49 47 1 0 0 0 0 - 41 47 1 0 0 0 0 - 53 52 1 0 0 0 0 - 54 53 1 0 0 0 0 - 55 53 2 0 0 0 0 - 51 53 1 0 0 0 0 - 56 55 1 0 0 0 0 - 57 56 2 0 0 0 0 - 58 51 2 0 0 0 0 - 50 58 1 0 0 0 0 - 60 59 1 0 0 0 0 - 61 60 1 0 0 0 0 - 62 60 1 0 0 0 0 - 54 60 1 0 0 0 0 - 66 65 1 0 0 0 0 - 67 66 1 0 0 0 0 - 68 66 1 0 0 0 0 - 64 66 2 0 0 0 0 - 69 68 2 0 0 0 0 - 70 69 1 0 0 0 0 - 71 64 1 0 0 0 0 - 63 71 2 0 0 0 0 - 73 72 1 0 0 0 0 - 74 73 1 0 0 0 0 - 75 73 1 0 0 0 0 - 67 73 1 0 0 0 0 - 79 78 1 0 0 0 0 - 80 79 1 0 0 0 0 - 81 79 1 0 0 0 0 - 77 79 1 0 0 0 0 - 82 81 2 0 0 0 0 - 83 82 1 0 0 0 0 - 84 77 1 0 0 0 0 - 76 84 2 0 0 0 0 - 86 85 1 0 0 0 0 - 87 86 1 0 0 0 0 - 88 86 1 0 0 0 0 - 80 86 1 0 0 0 0 -M CHG 8 1 -1 4 1 6 -1 10 -1 26 -1 29 -1 31 1 35 -1 -M CHG 8 37 -1 40 1 42 -1 47 1 50 -1 60 1 70 -1 73 1 -M CHG 4 77 -1 79 1 83 -1 86 1 -M END -> -ylide_to_dbond_effect2 - -$$$$ - - ACD/Labs1020041633 - - 5 4 0 0 0 0 0 0 0 0 2 V2000 - 14.8341 -32.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9049 -32.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9756 -32.3565 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.0464 -32.3565 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 18.5818 -33.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 3 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 -M CHG 2 3 1 4 -1 -M END -> -ylide1 - -$$$$ - - ACD/Labs1020041612 - -193176 0 0 0 0 0 0 0 0 8 V2000 - 2.4182 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8043 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.8043 -4.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1904 -1.8541 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 6.5765 -2.6544 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 7.9625 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4658 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8519 -2.7333 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 11.8519 -4.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2380 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6241 -2.7333 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 16.0102 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.9328 -4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5966 -5.8667 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 2.9328 -7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9244 -5.8667 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.5883 -4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.5883 -7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1432 -7.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7090 -8.4416 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 3.1432 -9.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8408 -8.4416 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4066 -9.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3824 -7.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9483 -8.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3824 -9.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0800 -8.4979 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 13.6459 -9.4780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 2.1590 -10.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5451 -11.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5451 -12.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9311 -10.5780 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 - 6.3172 -11.3783 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 7.7033 -10.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3172 -12.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2968 -10.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6829 -10.9274 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 11.6829 -12.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0689 -10.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4550 -10.9274 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 15.8411 -10.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4550 -12.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6018 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.4008 -13.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4715 -14.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6713 -15.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8015 -14.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6018 -15.4415 0.0000 C 0 4 0 0 0 0 0 0 0 0 0 0 - 6.9318 -15.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2919 -13.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0908 -13.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1616 -14.4609 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0 - 11.3614 -15.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4916 -14.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2919 -15.5317 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 15.6219 -15.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4662 -18.9320 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 - 5.4018 -18.9320 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 5.2765 -16.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2765 -17.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4662 -16.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4662 -18.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6560 -16.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6560 -17.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1273 -18.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0629 -18.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6596 -18.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5307 -18.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1273 -19.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0629 -19.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2765 -20.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2765 -21.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4662 -19.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4662 -21.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6560 -20.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6560 -21.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7618 -18.9771 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6974 -18.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5721 -16.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5721 -17.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7618 -16.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7618 -18.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9516 -16.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9516 -17.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4229 -18.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3585 -18.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9552 -18.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8263 -18.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4229 -19.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3585 -19.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5721 -20.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5721 -21.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7618 -19.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7618 -21.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9516 -20.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9516 -21.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.6713 -23.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -22.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0013 -23.1623 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 4.0013 -24.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3313 -23.1623 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 6.4020 -22.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4020 -23.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8341 -32.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9049 -32.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.9756 -32.3565 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 - 18.0464 -32.3565 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 - 18.5818 -33.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5675 -31.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3678 -32.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5675 -33.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6978 -32.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2275 -33.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1631 -33.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7597 -33.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6309 -33.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2275 -34.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.1631 -34.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1612 -31.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9614 -32.1858 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 - 9.1612 -32.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2914 -32.1858 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 - 11.8212 -32.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7567 -32.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3534 -33.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2245 -33.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8212 -34.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7567 -34.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3895 -24.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4603 -25.2925 0.0000 C 0 5 0 0 0 0 0 0 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0 0 0 0 -209210 2 0 0 0 0 - 40 41 1 0 0 0 0 -210211 1 0 0 0 0 -211212 2 0 0 0 0 - 95 96 3 0 0 0 0 -212213 1 0 0 0 0 -213214 2 0 0 0 0 -214209 1 0 0 0 0 -216217 2 0 0 0 0 - 97 98 2 0 0 0 0 - 98 99 1 0 0 0 0 -215216 1 0 0 0 0 -217218 1 0 0 0 0 -218219 2 0 0 0 0 -219215 1 0 0 0 0 -215212 1 0 0 0 0 - 99100 2 0 0 0 0 -218220 1 0 0 0 0 -217208 1 0 0 0 0 -220198 1 0 0 0 0 - 39 40 1 0 0 0 0 -100101 1 0 0 0 0 -221222 2 0 0 0 0 - 41 42 2 0 0 0 0 -222223 1 0 0 0 0 -101102 2 0 0 0 0 -223224 2 0 0 0 0 -102 97 1 0 0 0 0 -224225 1 0 0 0 0 - 42 43 1 0 0 0 0 -225226 2 0 0 0 0 -226221 1 0 0 0 0 - 43 39 2 0 0 0 0 -103104 2 0 0 0 0 -227228 2 0 0 0 0 - 13 14 3 0 0 0 0 -228229 1 0 0 0 0 -104105 1 0 0 0 0 -229230 2 0 0 0 0 -230231 1 0 0 0 0 -105106 2 0 0 0 0 -231232 2 0 0 0 0 -232227 1 0 0 0 0 - 44 45 1 0 0 0 0 -230233 1 0 0 0 0 -106107 1 0 0 0 0 -233234 1 0 0 0 0 - 15 14 1 0 0 0 0 -234235 2 0 0 0 0 -107108 2 0 0 0 0 -234236 2 0 0 0 0 -234221 1 0 0 0 0 -108103 1 0 0 0 0 -224237 1 0 0 0 0 -239240 1 0 0 0 0 - 44 46 1 0 0 0 0 -109110 1 0 0 0 0 -106110 1 0 0 0 0 -102110 1 0 0 0 0 -238239 1 0 0 0 0 -240241 1 0 0 0 0 -241242 1 0 0 0 0 -242238 1 0 0 0 0 - 95110 1 0 0 0 0 -242243 2 0 0 0 0 -M CHG 8 3 -1 4 1 18 -1 21 1 33 -1 35 1 48 1 55 -1 -M CHG 8 74 1 75 -2 94 1 110 1 129 -1 130 1 140 -1 155 1 -M CHG 8 156 -1 164 1 165 -1 172 1 174 -1 183 -1 192 1 217 1 -M CHG 5 220 -1 230 1 233 -1 242 1 243 -1 -M END -> -zwitterions_2 - -$$$$ +$$$$ \ No newline at end of file diff --git a/mda_openbabel_converter/data/Structure2D_COMPOUND_CID_87323028.sdf b/mda_openbabel_converter/data/Structure2D_COMPOUND_CID_87323028.sdf new file mode 100644 index 0000000..a796eaf --- /dev/null +++ b/mda_openbabel_converter/data/Structure2D_COMPOUND_CID_87323028.sdf @@ -0,0 +1,182 @@ +87323028 + -OEChem-09302406162D + + 31 30 0 0 0 0 0 0 0999 V2000 + 3.0878 -0.0807 0.0000 Ru 0 2 0 0 0 0 0 0 0 0 0 0 + 4.1756 -2.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6636 2.4421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6756 -0.8897 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 + 3.4945 0.8329 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 + 3.3666 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9945 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9846 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5772 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6756 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4727 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4155 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9356 -2.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4432 2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0400 -0.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9334 0.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1756 -3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5348 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2239 -1.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8258 -2.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6071 -2.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0648 2.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3834 1.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9352 1.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7440 -2.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5253 -2.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1272 -1.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7532 1.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9802 2.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1332 3.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 6 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 13 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 17 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 21 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 +M CHG 3 1 2 4 -1 5 -1 +M END +> +87323028 + +> +1 + +> +302 + +> +4 + +> +2 + +> +0 + +> +AAADceBzAAAAAAAAACAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAHAAQAAAACAiBAAACAALAAACAACRCQAAAAAAAAgAACAAAAAAIAAAAAQAAAAAAEACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +2,5-dimethyl-1,3-dihydropyrrol-3-ide;ruthenium(2+) + +> +InChI=1S/2C6H8N.Ru/c2*1-5-3-4-6(2)7-5;/h2*3,7H,1-2H3;/q2*-1;+2 + +> +OBHKKNYQXIELPK-UHFFFAOYSA-N + +> +290.035689 + +> +C12H16N2Ru + +> +289.3 + +> +CC1=C[C-]=C(N1)C.CC1=C[C-]=C(N1)C.[Ru+2] + +> +CC1=C[C-]=C(N1)C.CC1=C[C-]=C(N1)C.[Ru+2] + +> +24.1 + +> +290.035689 + +> +0 + +> +15 + +> +0 + +> +0 + +> +0 + +> +0 + +> +0 + +> +3 + +> +-1 + +> +1 4 6 +1 5 6 + +> +1 +5 +255 + +> +2 6 8 +2 8 8 +3 7 8 +3 9 8 +4 10 8 +4 6 8 +5 11 8 +5 7 8 +8 10 8 +9 11 8 + +$$$$ diff --git a/mda_openbabel_converter/data/files.py b/mda_openbabel_converter/data/files.py index f8a39c6..de0a8e1 100644 --- a/mda_openbabel_converter/data/files.py +++ b/mda_openbabel_converter/data/files.py @@ -17,4 +17,5 @@ CRN = files("mda_openbabel_converter") / "data" / "1crn.pdb" HEME = files("mda_openbabel_converter") / "data" / "ChEBI_26355.mol" COMPLEX_SDF = files("mda_openbabel_converter") / "data" / "InChI_TestSet.sdf" -MET_ENKAPH_MOVIE = files("mda_openbabel_converter") / "data" / "met-enkaphalin_movie.xyz" \ No newline at end of file +MET_ENKAPH_MOVIE = files("mda_openbabel_converter") / "data" / "met-enkaphalin_movie.xyz" +PYRROL = files("mda_openbabel_converter") / "data" / "Structure2D_COMPOUND_CID_87323028.sdf" diff --git a/mda_openbabel_converter/tests/test_openbabel_parser.py b/mda_openbabel_converter/tests/test_openbabel_parser.py index 714657e..a5dc3aa 100644 --- a/mda_openbabel_converter/tests/test_openbabel_parser.py +++ b/mda_openbabel_converter/tests/test_openbabel_parser.py @@ -4,21 +4,17 @@ import openbabel from openbabel import openbabel as ob from openbabel.openbabel import OBMol, OBConversion, GetSymbol -# from openbabel.test.files import files +from mda_openbabel_converter.data.files import CRN, HEME, COMPLEX_SDF, PYRROL import mda_openbabel_converter -import pytest # version 8.2.2 +import pytest import sys import numpy as np from numpy.testing import assert_equal, assert_allclose from MDAnalysisTests.topology.base import ParserBase from MDAnalysis.core.topology import Topology -import mda_openbabel_converter.OpenBabelParser # version 2.7.0 - -# *** can run with "python -m pytest" but not "pytest" (can't find -# MDAnalysis) - need to fix this! *** - +import mda_openbabel_converter.OpenBabelParser class OpenBabelParserBase(ParserBase): parser = mda_openbabel_converter.OpenBabelParser.OpenBabelParser @@ -32,8 +28,8 @@ class OpenBabelParserBase(ParserBase): expected_n_segments = 0 expected_n_bonds = 0 - def test_creates_universe(self, filename): - u = mda.Universe(filename, format='OPENBABEL') + def test_creates_universe(self, top): + u = mda.Universe(top, format='OPENBABEL') assert isinstance(u, mda.Universe) def test_bonds_total_counts(self, top): @@ -85,7 +81,7 @@ def top(self, filename): expected_n_bonds = 9 def test_attrs_total_counts(self, top): - u = mda.Universe(top) + u = mda.Universe(top, format = 'OPENBABEL') ag = u.select_atoms("all") res = ag.residues seg = ag.segments @@ -113,3 +109,118 @@ def test_mass_check(self, top, filename): expected = np.array([ atom.GetExactMass() for atom in ob.OBMolAtomIter(filename)]) assert_allclose(expected, top.masses.values) + + +class TestOpenBabelParserPDB(OpenBabelParserBase): + expected_attrs = OpenBabelParserBase.expected_attrs + ['charges', 'resnames', 'icodes'] + + @pytest.fixture() + def filename(self): + obconversion = ob.OBConversion() + obconversion.SetInFormat("pdb") + mol = ob.OBMol() + obconversion.ReadFile(mol, CRN.as_posix()) + return mol + + @pytest.fixture() + def top(self, filename): + yield self.parser(filename).parse() + + expected_n_atoms = 327 + expected_n_residues = 46 + expected_n_segments = 1 + expected_n_bonds = 337 + + def test_attrs_total_counts(self, top): + u = mda.Universe(top, format = 'OPENBABEL') + ag = u.select_atoms("all") + res = ag.residues + seg = ag.segments + assert len(ag) == self.expected_n_atoms + assert len(res) == self.expected_n_residues + assert len(seg) == self.expected_n_segments + + def test_elements(self, top, filename): + expected = np.array([ + GetSymbol(atom.GetAtomicNum()) for atom in + ob.OBMolAtomIter(filename)]) + assert_equal(expected, top.elements.values) + + def test_charges(self, top, filename): + expected = np.array([ + atom.GetPartialCharge() for atom in ob.OBMolAtomIter(filename)]) + assert_allclose(expected, top.charges.values) + + def test_mass_check(self, top, filename): + expected = np.array([ + atom.GetExactMass() for atom in ob.OBMolAtomIter(filename)]) + assert_allclose(expected, top.masses.values) + + def test_residues(self, top, filename): + expected_names = np.array([ + residue.GetName() for residue in ob.OBResidueIter(filename)]) + assert_equal(expected_names, top.resnames.values) + + expected_ids = np.array([ + residue.GetNum() for residue in ob.OBResidueIter(filename)]) + assert_equal(expected_ids, top.resids.values) + + +class TestOpenBabelParserSDF(OpenBabelParserBase): + expected_attrs = OpenBabelParserBase.expected_attrs + ['charges'] + + @pytest.fixture() + def filename(self): + obconversion = ob.OBConversion() + obconversion.SetInFormat("sdf") + mol = ob.OBMol() + obconversion.ReadFile(mol, PYRROL.as_posix()) + return mol + + @pytest.fixture() + def top(self, filename): + yield self.parser(filename).parse() + + expected_n_atoms = 31 + expected_n_residues = 1 + expected_n_segments = 1 + expected_n_bonds = 30 + + def test_attrs_total_counts(self, top): + u = mda.Universe(top, format = 'OPENBABEL') + ag = u.select_atoms("all") + res = ag.residues + seg = ag.segments + assert len(ag) == self.expected_n_atoms + assert len(res) == self.expected_n_residues + assert len(seg) == self.expected_n_segments + + +class TestOpenBabelParserMOL(OpenBabelParserBase): + expected_attrs = OpenBabelParserBase.expected_attrs + ['charges'] + + @pytest.fixture() + def filename(self): + obconversion = ob.OBConversion() + obconversion.SetInFormat("mol") + mol = ob.OBMol() + obconversion.ReadFile(mol, HEME.as_posix()) + return mol + + @pytest.fixture() + def top(self, filename): + yield self.parser(filename).parse() + + expected_n_atoms = 43 + expected_n_residues = 1 + expected_n_segments = 1 + expected_n_bonds = 50 + + def test_attrs_total_counts(self, top): + u = mda.Universe(top, format = 'OPENBABEL') + ag = u.select_atoms("all") + res = ag.residues + seg = ag.segments + assert len(ag) == self.expected_n_atoms + assert len(res) == self.expected_n_residues + assert len(seg) == self.expected_n_segments \ No newline at end of file