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cdk2_ki.mol2
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# Mol2 written by MVD (www.molegro.com)
@<TRIPOS>MOLECULE
153788
50 52 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 1.7330 2.9850 1.1740 N.am 1 LIG1 0.0000
2 C1 0.8990 2.3630 0.3070 C.2 1 LIG1 0.0000
3 C2 0.2570 1.2530 0.8690 C.2 1 LIG1 0.0000
4 S1 0.7160 1.0150 2.5260 S.3 1 LIG1 0.0000
5 C3 1.7470 2.3920 2.3830 C.2 1 LIG1 0.0000
6 C4 0.6980 2.8230 -1.0740 C.3 1 LIG1 0.0000
7 O1 2.4400 2.7880 3.3460 O.2 1 LIG1 0.0000
8 C5 -0.6570 0.3630 0.2480 C.2 1 LIG1 0.0000
9 C6 -1.1890 -0.7000 1.0030 C.2 1 LIG1 0.0000
10 C7 -2.0730 -1.5850 0.3790 C.2 1 LIG1 0.0000
11 N2 -2.3970 -1.4060 -0.9200 N.2 1 LIG1 0.0000
12 C8 -1.9000 -0.3860 -1.6560 C.2 1 LIG1 0.0000
13 N3 -1.0390 0.4810 -1.0560 N.2 1 LIG1 0.0000
14 N4 -2.3260 -0.3600 -2.9460 N.pl3 1 LIG1 0.0000
15 C9 -2.0600 0.5130 -3.9570 C.2 1 LIG1 0.0000
16 C10 -1.0540 2.5100 -4.9600 C.2 1 LIG1 0.0000
17 C11 -1.2670 1.6750 -3.8510 C.2 1 LIG1 0.0000
18 C12 -2.6410 0.2150 -5.2060 C.2 1 LIG1 0.0000
19 C13 -2.4290 1.0440 -6.3210 C.2 1 LIG1 0.0000
20 C14 -1.6320 2.1960 -6.2020 C.2 1 LIG1 0.0000
21 S2 -1.3700 3.2380 -7.5670 S.o2 1 LIG1 0.0000
22 C15 2.5140 4.1380 0.8550 C.3 1 LIG1 0.0000
23 O2 0.1710 3.6290 -7.5420 O.2 1 LIG1 0.0000
24 O3 -2.1430 2.6790 -8.8400 O.2 1 LIG1 0.0000
25 N5 -2.1080 4.6870 -7.1380 N.pl3 1 LIG1 0.0000
26 C16 -3.4160 5.0170 -7.5690 C.3 1 LIG1 0.0000
27 C17 -4.4580 4.0370 -7.0130 C.3 1 LIG1 0.0000
28 O4 -4.3730 3.9910 -5.5900 O.3 1 LIG1 0.0000
29 C18 -5.2900 3.1320 -4.9200 C.3 1 LIG1 0.0000
30 H1 0.9820 2.0270 -1.7630 H 1 LIG1 0.0000
31 H2 -0.3510 3.0830 -1.2120 H 1 LIG1 0.0000
32 H3 1.3010 3.7010 -1.2960 H 1 LIG1 0.0000
33 H4 -0.9460 -0.8410 1.9840 H 1 LIG1 0.0000
34 H5 -2.4690 -2.3670 0.9010 H 1 LIG1 0.0000
35 H6 -2.9170 -1.0920 -3.1830 H 1 LIG1 0.0000
36 H7 -0.4780 3.3470 -4.8640 H 1 LIG1 0.0000
37 H8 -0.8450 1.9270 -2.9680 H 1 LIG1 0.0000
38 H9 -3.2240 -0.6170 -5.3120 H 1 LIG1 0.0000
39 H10 -2.8590 0.8130 -7.2160 H 1 LIG1 0.0000
40 H11 3.1160 4.4660 1.7050 H 1 LIG1 0.0000
41 H12 3.1870 3.9070 0.0280 H 1 LIG1 0.0000
42 H13 1.8550 4.9580 0.5640 H 1 LIG1 0.0000
43 H14 -1.6160 5.3170 -6.5900 H 1 LIG1 0.0000
44 H15 -3.6570 6.0210 -7.2200 H 1 LIG1 0.0000
45 H16 -3.4510 5.0010 -8.6590 H 1 LIG1 0.0000
46 H17 -5.4520 4.3740 -7.3090 H 1 LIG1 0.0000
47 H18 -4.2850 3.0430 -7.4270 H 1 LIG1 0.0000
48 H19 -5.0950 3.1680 -3.8480 H 1 LIG1 0.0000
49 H20 -6.3120 3.4620 -5.1100 H 1 LIG1 0.0000
50 H21 -5.1670 2.1080 -5.2730 H 1 LIG1 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 1 22 1
4 2 3 2
5 2 6 1
6 3 4 1
7 3 8 1
8 4 5 1
9 5 7 2
10 6 30 1
11 6 31 1
12 6 32 1
13 8 9 2
14 8 13 1
15 9 10 1
16 9 33 1
17 10 11 2
18 10 34 1
19 11 12 1
20 12 13 2
21 12 14 1
22 14 15 1
23 14 35 1
24 15 17 2
25 15 18 1
26 16 17 1
27 16 20 2
28 16 36 1
29 17 37 1
30 18 19 2
31 18 38 1
32 19 20 1
33 19 39 1
34 20 21 1
35 21 23 2
36 21 24 2
37 21 25 1
38 22 40 1
39 22 41 1
40 22 42 1
41 25 26 1
42 25 43 1
43 26 27 1
44 26 44 1
45 26 45 1
46 27 28 1
47 27 46 1
48 27 47 1
49 28 29 1
50 29 48 1
51 29 49 1
52 29 50 1
@<TRIPOS>SUBSTRUCTURE
1 LIG1 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153789
36 38 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 1.4960 3.0440 0.9670 N.am 1 LIG2 0.0000
2 C1 1.2840 1.9370 0.2170 C.2 1 LIG2 0.0000
3 C2 1.9900 0.8250 0.6900 C.2 1 LIG2 0.0000
4 S1 2.9260 1.1910 2.1040 S.3 1 LIG2 0.0000
5 C3 2.3380 2.8110 1.9940 C.2 1 LIG2 0.0000
6 C4 0.3940 1.9190 -0.9570 C.3 1 LIG2 0.0000
7 O1 2.6830 3.6830 2.8220 O.2 1 LIG2 0.0000
8 C5 2.0040 -0.4770 0.1400 C.2 1 LIG2 0.0000
9 C6 2.7650 -1.4960 0.7430 C.2 1 LIG2 0.0000
10 C7 2.7570 -2.7680 0.1560 C.2 1 LIG2 0.0000
11 N2 2.0320 -2.9920 -0.9640 N.2 1 LIG2 0.0000
12 C8 1.2980 -2.0160 -1.5450 C.2 1 LIG2 0.0000
13 N3 1.3000 -0.7810 -0.9810 N.2 1 LIG2 0.0000
14 N4 0.6140 -2.3220 -2.6740 N.pl3 1 LIG2 0.0000
15 C9 -0.1550 -1.4650 -3.3900 C.2 1 LIG2 0.0000
16 C10 -0.7460 -0.5370 -5.5670 C.2 1 LIG2 0.0000
17 C11 0.0330 -1.4030 -4.7830 C.2 1 LIG2 0.0000
18 C12 -1.1580 -0.6720 -2.7920 C.2 1 LIG2 0.0000
19 C13 -1.9380 0.2050 -3.5730 C.2 1 LIG2 0.0000
20 C14 -1.7270 0.2700 -4.9650 C.2 1 LIG2 0.0000
21 C15 0.8990 4.3150 0.7120 C.3 1 LIG2 0.0000
22 C16 -2.8440 0.9500 -3.0110 C.1 1 LIG2 0.0000
23 N5 -3.6410 1.6090 -2.5140 N.1 1 LIG2 0.0000
24 H1 -0.4200 1.2170 -0.7790 H 1 LIG2 0.0000
25 H2 -0.0370 2.9010 -1.1460 H 1 LIG2 0.0000
26 H3 0.9530 1.6130 -1.8420 H 1 LIG2 0.0000
27 H4 3.3160 -1.3300 1.5870 H 1 LIG2 0.0000
28 H5 3.2990 -3.5260 0.5710 H 1 LIG2 0.0000
29 H6 0.7280 -3.2180 -3.0260 H 1 LIG2 0.0000
30 H7 -0.5990 -0.4910 -6.5760 H 1 LIG2 0.0000
31 H8 0.7450 -1.9830 -5.2300 H 1 LIG2 0.0000
32 H9 -1.3100 -0.7380 -1.7830 H 1 LIG2 0.0000
33 H10 -2.2820 0.8980 -5.5500 H 1 LIG2 0.0000
34 H11 1.2070 5.0610 1.4470 H 1 LIG2 0.0000
35 H12 1.1940 4.6670 -0.2780 H 1 LIG2 0.0000
36 H13 -0.1880 4.2250 0.7500 H 1 LIG2 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 1 21 1
4 2 3 2
5 2 6 1
6 3 4 1
7 3 8 1
8 4 5 1
9 5 7 2
10 6 24 1
11 6 25 1
12 6 26 1
13 8 9 2
14 8 13 1
15 9 10 1
16 9 27 1
17 10 11 2
18 10 28 1
19 11 12 1
20 12 13 2
21 12 14 1
22 14 15 1
23 14 29 1
24 15 17 2
25 15 18 1
26 16 17 1
27 16 20 2
28 16 30 1
29 17 31 1
30 18 19 2
31 18 32 1
32 19 20 1
33 19 22 1
34 20 33 1
35 21 34 1
36 21 35 1
37 21 36 1
38 22 23 3
@<TRIPOS>SUBSTRUCTURE
1 LIG2 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153783
42 44 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 1.9840 4.2270 0.0360 N.2 1 LIG3 0.0000
2 C1 1.7500 2.9250 -0.1730 C.2 1 LIG3 0.0000
3 C2 2.8650 2.1200 0.0900 C.2 1 LIG3 0.0000
4 S1 4.2310 3.0560 0.6040 S.3 1 LIG3 0.0000
5 C3 3.2360 4.4630 0.4420 C.2 1 LIG3 0.0000
6 C4 0.4320 2.4700 -0.6310 C.3 1 LIG3 0.0000
7 N2 3.6670 5.7100 0.6990 N.pl3 1 LIG3 0.0000
8 C5 2.9340 0.7140 -0.0050 C.2 1 LIG3 0.0000
9 C6 4.1070 0.0250 0.3540 C.2 1 LIG3 0.0000
10 C7 4.1060 -1.3730 0.2670 C.2 1 LIG3 0.0000
11 N3 3.0000 -2.0260 -0.1600 N.2 1 LIG3 0.0000
12 C8 1.8760 -1.3640 -0.5170 C.2 1 LIG3 0.0000
13 N4 1.8660 -0.0090 -0.4290 N.2 1 LIG3 0.0000
14 N5 0.8140 -2.0890 -0.9340 N.pl3 1 LIG3 0.0000
15 C9 -0.3630 -1.5800 -1.3700 C.2 1 LIG3 0.0000
16 C10 -2.8010 -1.6000 -1.2760 C.2 1 LIG3 0.0000
17 C11 -1.5600 -2.0800 -0.8240 C.2 1 LIG3 0.0000
18 C12 -0.4230 -0.6060 -2.3900 C.2 1 LIG3 0.0000
19 C13 -1.6640 -0.1240 -2.8480 C.2 1 LIG3 0.0000
20 C14 -2.8520 -0.6260 -2.2870 C.2 1 LIG3 0.0000
21 S2 -1.7380 1.0750 -4.1020 S.o2 1 LIG3 0.0000
22 O1 -0.2730 1.4840 -4.5670 O.2 1 LIG3 0.0000
23 O2 -2.8990 0.6510 -5.1020 O.2 1 LIG3 0.0000
24 C15 -2.3850 2.5600 -3.3170 C.3 1 LIG3 0.0000
25 C16 4.9910 5.9780 1.1220 C.3 1 LIG3 0.0000
26 H1 0.0210 1.7450 0.0730 H 1 LIG3 0.0000
27 H2 -0.2500 3.3180 -0.6980 H 1 LIG3 0.0000
28 H3 0.5250 2.0120 -1.6160 H 1 LIG3 0.0000
29 H4 3.0480 6.4490 0.5850 H 1 LIG3 0.0000
30 H5 4.9410 0.5150 0.6810 H 1 LIG3 0.0000
31 H6 4.9390 -1.9020 0.5260 H 1 LIG3 0.0000
32 H7 0.8960 -3.0540 -0.8910 H 1 LIG3 0.0000
33 H8 -3.6660 -1.9620 -0.8730 H 1 LIG3 0.0000
34 H9 -1.5300 -2.7930 -0.0940 H 1 LIG3 0.0000
35 H10 0.4390 -0.2490 -2.8050 H 1 LIG3 0.0000
36 H11 -3.7540 -0.2840 -2.6200 H 1 LIG3 0.0000
37 H12 -2.5020 3.3390 -4.0690 H 1 LIG3 0.0000
38 H13 -3.3540 2.3460 -2.8640 H 1 LIG3 0.0000
39 H14 -1.6900 2.8990 -2.5510 H 1 LIG3 0.0000
40 H15 5.1030 7.0510 1.2780 H 1 LIG3 0.0000
41 H16 5.2010 5.4600 2.0590 H 1 LIG3 0.0000
42 H17 5.7000 5.6540 0.3580 H 1 LIG3 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 2 3 2
4 2 6 1
5 3 4 1
6 3 8 1
7 4 5 1
8 5 7 1
9 6 26 1
10 6 27 1
11 6 28 1
12 7 25 1
13 7 29 1
14 8 9 2
15 8 13 1
16 9 10 1
17 9 30 1
18 10 11 2
19 10 31 1
20 11 12 1
21 12 13 2
22 12 14 1
23 14 15 1
24 14 32 1
25 15 17 2
26 15 18 1
27 16 17 1
28 16 20 2
29 16 33 1
30 17 34 1
31 18 19 2
32 18 35 1
33 19 20 1
34 19 21 1
35 20 36 1
36 21 22 2
37 21 23 2
38 21 24 1
39 24 37 1
40 24 38 1
41 24 39 1
42 25 40 1
43 25 41 1
44 25 42 1
@<TRIPOS>SUBSTRUCTURE
1 LIG3 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
50519896
35 37 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.2170 1.4560 0.7210 C.2 1 LIG4 0.0000
2 N1 2.9680 -0.6550 -0.1200 N.2 1 LIG4 0.0000
3 C2 4.2950 -0.4940 -0.1610 C.2 1 LIG4 0.0000
4 C3 2.3400 0.4230 0.3680 C.2 1 LIG4 0.0000
5 N2 -2.7450 1.6330 -0.4320 N.pl3 1 LIG4 0.0000
6 S1 4.8700 1.0340 0.4110 S.3 1 LIG4 0.0000
7 N3 1.5810 3.0330 1.5390 N.2 1 LIG4 0.0000
8 C4 1.2110 4.2220 2.0790 C.2 1 LIG4 0.0000
9 C5 2.8740 2.7090 1.2730 C.2 1 LIG4 0.0000
10 C6 -2.5390 2.2930 0.7480 C.2 1 LIG4 0.0000
11 N4 -0.0720 4.5500 2.3650 N.pl3 1 LIG4 0.0000
12 C7 -1.3970 3.1030 0.9370 C.2 1 LIG4 0.0000
13 N5 2.1740 5.1280 2.3660 N.2 1 LIG4 0.0000
14 O1 -3.7770 1.0540 -0.6660 O.3 1 LIG4 0.0000
15 O2 -1.9040 1.5890 -1.2910 O.2 1 LIG4 0.0000
16 C8 -1.1590 3.7660 2.1590 C.2 1 LIG4 0.0000
17 N6 5.1130 -1.4490 -0.6150 N.pl3 1 LIG4 0.0000
18 C9 3.8730 3.6540 1.5700 C.2 1 LIG4 0.0000
19 C10 3.4820 4.8790 2.1260 C.2 1 LIG4 0.0000
20 C11 0.8780 0.4490 0.4780 C.3 1 LIG4 0.0000
21 C12 -3.4620 2.1830 1.8120 C.2 1 LIG4 0.0000
22 C13 -3.2500 2.8600 3.0240 C.2 1 LIG4 0.0000
23 C14 -2.1040 3.6510 3.1950 C.2 1 LIG4 0.0000
24 H1 -0.2160 5.4020 2.8030 H 1 LIG4 0.0000
25 H2 -0.7270 3.2090 0.1750 H 1 LIG4 0.0000
26 H3 6.0710 -1.3010 -0.6340 H 1 LIG4 0.0000
27 H4 4.7440 -2.2900 -0.9280 H 1 LIG4 0.0000
28 H5 4.8610 3.4670 1.3930 H 1 LIG4 0.0000
29 H6 4.1840 5.5840 2.3530 H 1 LIG4 0.0000
30 H7 0.4620 -0.5020 0.1440 H 1 LIG4 0.0000
31 H8 0.5840 0.6190 1.5140 H 1 LIG4 0.0000
32 H9 0.4830 1.2450 -0.1520 H 1 LIG4 0.0000
33 H10 -4.2970 1.6060 1.7050 H 1 LIG4 0.0000
34 H11 -3.9290 2.7740 3.7810 H 1 LIG4 0.0000
35 H12 -1.9560 4.1390 4.0790 H 1 LIG4 0.0000
@<TRIPOS>BOND
1 1 4 2
2 1 6 1
3 1 9 1
4 2 3 2
5 2 4 1
6 3 6 1
7 3 17 1
8 4 20 1
9 5 10 1
10 5 14 1
11 5 15 2
12 7 8 1
13 7 9 2
14 8 11 1
15 8 13 2
16 9 18 1
17 10 12 2
18 10 21 1
19 11 16 1
20 11 24 1
21 12 16 1
22 12 25 1
23 13 19 1
24 16 23 2
25 17 26 1
26 17 27 1
27 18 19 2
28 18 28 1
29 19 29 1
30 20 30 1
31 20 31 1
32 20 32 1
33 21 22 2
34 21 33 1
35 22 23 1
36 22 34 1
37 23 35 1
@<TRIPOS>SUBSTRUCTURE
1 LIG4 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
50579853
35 37 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.2170 1.4560 0.7210 C.2 1 LIG5 0.0000
2 N1 2.9680 -0.6550 -0.1200 N.2 1 LIG5 0.0000
3 C2 4.2950 -0.4940 -0.1610 C.2 1 LIG5 0.0000
4 C3 2.3400 0.4230 0.3680 C.2 1 LIG5 0.0000
5 N2 -2.7450 1.6330 -0.4320 N.pl3 1 LIG5 0.0000
6 S1 4.8700 1.0340 0.4110 S.3 1 LIG5 0.0000
7 N3 1.5810 3.0330 1.5390 N.2 1 LIG5 0.0000
8 C4 1.2110 4.2220 2.0790 C.2 1 LIG5 0.0000
9 C5 2.8740 2.7090 1.2730 C.2 1 LIG5 0.0000
10 C6 -2.5390 2.2930 0.7480 C.2 1 LIG5 0.0000
11 N4 -0.0720 4.5500 2.3650 N.pl3 1 LIG5 0.0000
12 C7 -1.3970 3.1030 0.9370 C.2 1 LIG5 0.0000
13 N5 2.1740 5.1280 2.3660 N.2 1 LIG5 0.0000
14 O1 -3.7770 1.0540 -0.6660 O.3 1 LIG5 0.0000
15 O2 -1.9040 1.5890 -1.2910 O.2 1 LIG5 0.0000
16 C8 -1.1590 3.7660 2.1590 C.2 1 LIG5 0.0000
17 N6 5.1130 -1.4490 -0.6150 N.pl3 1 LIG5 0.0000
18 C9 3.8730 3.6540 1.5700 C.2 1 LIG5 0.0000
19 C10 3.4820 4.8790 2.1260 C.2 1 LIG5 0.0000
20 C11 0.8780 0.4490 0.4780 C.3 1 LIG5 0.0000
21 C12 -3.4620 2.1830 1.8120 C.2 1 LIG5 0.0000
22 C13 -3.2500 2.8600 3.0240 C.2 1 LIG5 0.0000
23 C14 -2.1040 3.6510 3.1950 C.2 1 LIG5 0.0000
24 H1 -0.2160 5.4020 2.8030 H 1 LIG5 0.0000
25 H2 -0.7270 3.2090 0.1750 H 1 LIG5 0.0000
26 H3 6.0710 -1.3010 -0.6340 H 1 LIG5 0.0000
27 H4 4.7440 -2.2900 -0.9280 H 1 LIG5 0.0000
28 H5 4.8610 3.4670 1.3930 H 1 LIG5 0.0000
29 H6 4.1840 5.5840 2.3530 H 1 LIG5 0.0000
30 H7 0.4620 -0.5020 0.1440 H 1 LIG5 0.0000
31 H8 0.5840 0.6190 1.5140 H 1 LIG5 0.0000
32 H9 0.4830 1.2450 -0.1520 H 1 LIG5 0.0000
33 H10 -4.2970 1.6060 1.7050 H 1 LIG5 0.0000
34 H11 -3.9290 2.7740 3.7810 H 1 LIG5 0.0000
35 H12 -1.9560 4.1390 4.0790 H 1 LIG5 0.0000
@<TRIPOS>BOND
1 1 4 2
2 1 6 1
3 1 9 1
4 2 3 2
5 2 4 1
6 3 6 1
7 3 17 1
8 4 20 1
9 5 10 1
10 5 14 1
11 5 15 2
12 7 8 1
13 7 9 2
14 8 11 1
15 8 13 2
16 9 18 1
17 10 12 2
18 10 21 1
19 11 16 1
20 11 24 1
21 12 16 1
22 12 25 1
23 13 19 1
24 16 23 2
25 17 26 1
26 17 27 1
27 18 19 2
28 18 28 1
29 19 29 1
30 20 30 1
31 20 31 1
32 20 32 1
33 21 22 2
34 21 33 1
35 22 23 1
36 22 34 1
37 23 35 1
@<TRIPOS>SUBSTRUCTURE
1 LIG5 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153780
41 43 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 2.2120 3.1860 0.2130 N.2 1 LIG6 0.0000
2 C1 1.5110 2.0840 -0.0870 C.2 1 LIG6 0.0000
3 C2 2.1540 0.9030 0.3000 C.2 1 LIG6 0.0000
4 S1 3.6860 1.2180 1.0490 S.3 1 LIG6 0.0000
5 C3 3.3750 2.9040 0.8120 C.2 1 LIG6 0.0000
6 C4 0.2140 2.1880 -0.7630 C.3 1 LIG6 0.0000
7 N2 4.2240 3.8750 1.1910 N.pl3 1 LIG6 0.0000
8 C5 1.6740 -0.4150 0.1420 C.2 1 LIG6 0.0000
9 C6 2.4410 -1.5110 0.5790 C.2 1 LIG6 0.0000
10 C7 1.9150 -2.7980 0.4090 C.2 1 LIG6 0.0000
11 N3 0.6980 -2.9630 -0.1600 N.2 1 LIG6 0.0000
12 C8 -0.0400 -1.9110 -0.5830 C.2 1 LIG6 0.0000
13 N4 0.4630 -0.6600 -0.4230 N.2 1 LIG6 0.0000
14 N5 -1.2550 -2.1640 -1.1250 N.pl3 1 LIG6 0.0000
15 C9 -2.1280 -1.2300 -1.5770 C.2 1 LIG6 0.0000
16 C10 -4.4120 -0.3690 -1.6130 C.2 1 LIG6 0.0000
17 C11 -3.4730 -1.3150 -1.1680 C.2 1 LIG6 0.0000
18 C12 -1.7430 -0.2060 -2.4670 C.2 1 LIG6 0.0000
19 C13 -2.6770 0.7470 -2.9120 C.2 1 LIG6 0.0000
20 C14 -4.0130 0.6630 -2.4790 C.2 1 LIG6 0.0000
21 S2 -2.1840 2.0290 -3.9740 S.o2 1 LIG6 0.0000
22 O1 -0.6760 1.8160 -4.4300 O.2 1 LIG6 0.0000
23 O2 -3.4090 2.3960 -4.9190 O.2 1 LIG6 0.0000
24 C15 5.4610 3.5900 1.8200 C.3 1 LIG6 0.0000
25 N6 -2.0940 3.3610 -2.9590 N.pl3 1 LIG6 0.0000
26 H1 -0.5630 1.7250 -0.1540 H 1 LIG6 0.0000
27 H2 -0.0380 3.2370 -0.9200 H 1 LIG6 0.0000
28 H3 0.2700 1.6910 -1.7310 H 1 LIG6 0.0000
29 H4 3.9800 4.7990 1.0230 H 1 LIG6 0.0000
30 H5 3.3580 -1.3890 1.0130 H 1 LIG6 0.0000
31 H6 2.4470 -3.6120 0.7150 H 1 LIG6 0.0000
32 H7 -1.5440 -3.0890 -1.1400 H 1 LIG6 0.0000
33 H8 -5.3830 -0.4290 -1.3040 H 1 LIG6 0.0000
34 H9 -3.7700 -2.0600 -0.5370 H 1 LIG6 0.0000
35 H10 -0.7770 -0.1480 -2.7880 H 1 LIG6 0.0000
36 H11 -4.6950 1.3530 -2.7970 H 1 LIG6 0.0000
37 H12 5.9750 4.5270 2.0350 H 1 LIG6 0.0000
38 H13 5.2930 3.0540 2.7550 H 1 LIG6 0.0000
39 H14 6.0860 2.9850 1.1610 H 1 LIG6 0.0000
40 H15 -1.2350 3.6450 -2.6140 H 1 LIG6 0.0000
41 H16 -2.8990 3.8520 -2.7360 H 1 LIG6 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 2 3 2
4 2 6 1
5 3 4 1
6 3 8 1
7 4 5 1
8 5 7 1
9 6 26 1
10 6 27 1
11 6 28 1
12 7 24 1
13 7 29 1
14 8 9 2
15 8 13 1
16 9 10 1
17 9 30 1
18 10 11 2
19 10 31 1
20 11 12 1
21 12 13 2
22 12 14 1
23 14 15 1
24 14 32 1
25 15 17 2
26 15 18 1
27 16 17 1
28 16 20 2
29 16 33 1
30 17 34 1
31 18 19 2
32 18 35 1
33 19 20 1
34 19 21 1
35 20 36 1
36 21 22 2
37 21 23 2
38 21 25 1
39 24 37 1
40 24 38 1
41 24 39 1
42 25 40 1
43 25 41 1
@<TRIPOS>SUBSTRUCTURE
1 LIG6 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
51488914
51 53 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.7130 2.9220 0.3570 C.2 1 LIG7 0.0000
2 C2 0.8470 2.1800 -1.2530 C.2 1 LIG7 0.0000
3 C3 1.9290 2.7500 -0.5460 C.2 1 LIG7 0.0000
4 C4 1.5790 3.4150 0.6530 C.2 1 LIG7 0.0000
5 N1 0.2920 3.4790 1.0640 N.2 1 LIG7 0.0000
6 N2 -0.4220 2.2770 -0.7950 N.2 1 LIG7 0.0000
7 N3 2.4750 4.0160 1.4500 N.pl3 1 LIG7 0.0000
8 C5 3.2700 2.6560 -1.0170 C.2 1 LIG7 0.0000
9 O1 4.2160 3.1680 -0.3760 O.2 1 LIG7 0.0000
10 C6 3.6400 1.9880 -2.2040 C.2 1 LIG7 0.0000
11 C7 3.8120 2.6990 -3.4170 C.2 1 LIG7 0.0000
12 C8 4.1930 2.0110 -4.5880 C.2 1 LIG7 0.0000
13 C9 4.4030 0.6220 -4.5520 C.2 1 LIG7 0.0000
14 C10 4.2350 -0.0850 -3.3520 C.2 1 LIG7 0.0000
15 C11 3.8590 0.5930 -2.1780 C.2 1 LIG7 0.0000
16 N4 -1.9720 3.0220 0.8250 N.pl3 1 LIG7 0.0000
17 C12 -3.1090 2.4890 0.1600 C.3 1 LIG7 0.0000
18 C13 -4.3160 2.5680 1.1120 C.3 1 LIG7 0.0000
19 C14 -5.5860 2.0640 0.4110 C.3 1 LIG7 0.0000
20 C15 -4.7240 2.7540 -1.7630 C.3 1 LIG7 0.0000
21 C16 -3.4270 3.2770 -1.1270 C.3 1 LIG7 0.0000
22 N5 -5.7640 2.7820 -0.8000 N.pl3 1 LIG7 0.0000
23 C17 -7.9810 2.8460 -2.4220 C.3 1 LIG7 0.0000
24 S1 -7.1470 3.7050 -1.0810 S.o2 1 LIG7 0.0000
25 O2 -8.1470 3.6060 0.1510 O.2 1 LIG7 0.0000
26 O3 -6.6690 5.0710 -1.7390 O.2 1 LIG7 0.0000
27 F1 3.6150 3.9920 -3.4680 F 1 LIG7 0.0000
28 O4 3.6930 -0.1210 -1.0320 O.3 1 LIG7 0.0000
29 C18 4.8550 -0.4070 -0.2510 C.3 1 LIG7 0.0000
30 F2 4.3560 2.6430 -5.7190 F 1 LIG7 0.0000
31 H1 1.0030 1.6810 -2.1300 H 1 LIG7 0.0000
32 H2 2.1780 4.4590 2.2600 H 1 LIG7 0.0000
33 H3 3.4170 4.0120 1.2170 H 1 LIG7 0.0000
34 H4 4.6780 0.1220 -5.3990 H 1 LIG7 0.0000
35 H5 4.3860 -1.0940 -3.3300 H 1 LIG7 0.0000
36 H6 -2.1030 3.4690 1.6750 H 1 LIG7 0.0000
37 H7 -2.9330 1.4400 -0.0900 H 1 LIG7 0.0000
38 H8 -4.4680 3.6030 1.4230 H 1 LIG7 0.0000
39 H9 -4.1260 1.9560 1.9950 H 1 LIG7 0.0000
40 H10 -5.4820 1.0010 0.1880 H 1 LIG7 0.0000
41 H11 -6.4400 2.2040 1.0730 H 1 LIG7 0.0000
42 H12 -4.9830 3.3760 -2.6200 H 1 LIG7 0.0000
43 H13 -4.5730 1.7280 -2.1030 H 1 LIG7 0.0000
44 H14 -3.5490 4.3350 -0.8860 H 1 LIG7 0.0000
45 H15 -2.6140 3.1690 -1.8450 H 1 LIG7 0.0000
46 H16 -8.8880 3.3890 -2.6890 H 1 LIG7 0.0000
47 H17 -7.3210 2.7930 -3.2880 H 1 LIG7 0.0000
48 H18 -8.2410 1.8380 -2.0990 H 1 LIG7 0.0000
49 H19 4.5560 -0.9720 0.6310 H 1 LIG7 0.0000
50 H20 5.5650 -1.0010 -0.8280 H 1 LIG7 0.0000
51 H21 5.3320 0.5210 0.0700 H 1 LIG7 0.0000
@<TRIPOS>BOND
1 1 5 2
2 1 6 1
3 1 16 1
4 2 3 1
5 2 6 2
6 2 31 1
7 3 4 2
8 3 8 1
9 4 5 1
10 4 7 1
11 7 32 1
12 7 33 1
13 8 9 2
14 8 10 1
15 10 11 2
16 10 15 1
17 11 12 1
18 11 27 1
19 12 13 2
20 12 30 1
21 13 14 1
22 13 34 1
23 14 15 2
24 14 35 1
25 15 28 1
26 16 17 1
27 16 36 1
28 17 18 1
29 17 21 1
30 17 37 1
31 18 19 1
32 18 38 1
33 18 39 1
34 19 22 1
35 19 40 1
36 19 41 1
37 20 21 1
38 20 22 1
39 20 42 1
40 20 43 1
41 21 44 1
42 21 45 1
43 22 24 1
44 23 24 1
45 23 46 1
46 23 47 1
47 23 48 1
48 24 25 2
49 24 26 2
50 28 29 1
51 29 49 1
52 29 50 1
53 29 51 1
@<TRIPOS>SUBSTRUCTURE
1 LIG7 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
50948457
56 60 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -1.0540 1.5180 0.4680 C.2 1 LIG8 0.0000
2 C2 0.2950 1.9580 0.4420 C.2 1 LIG8 0.0000
3 C3 0.5790 3.3060 0.7900 C.2 1 LIG8 0.0000
4 C4 -0.4440 4.2040 1.1560 C.2 1 LIG8 0.0000
5 C5 -2.0650 2.4220 0.8370 C.2 1 LIG8 0.0000
6 C6 -1.7630 3.7320 1.1710 C.2 1 LIG8 0.0000
7 N1 -2.9140 4.3440 1.4740 N.pl3 1 LIG8 0.0000
8 N2 -3.9090 3.5160 1.3550 N.2 1 LIG8 0.0000
9 C7 -3.4460 2.3100 0.9630 C.2 1 LIG8 0.0000
10 C8 -4.2500 1.1830 0.7420 C.2 1 LIG8 0.0000
11 N3 -5.5870 1.1720 0.8950 N.pl3 1 LIG8 0.0000
12 N4 -3.8140 -0.0360 0.3530 N.2 1 LIG8 0.0000
13 C9 -4.9040 -0.8130 0.2660 C.2 1 LIG8 0.0000
14 C10 -6.0200 -0.0580 0.6060 C.2 1 LIG8 0.0000
15 C11 -7.3090 -0.6120 0.6060 C.2 1 LIG8 0.0000
16 C12 -7.4470 -1.9690 0.2490 C.2 1 LIG8 0.0000
17 C13 -6.3150 -2.7400 -0.0980 C.2 1 LIG8 0.0000
18 C14 -5.0280 -2.1640 -0.0920 C.2 1 LIG8 0.0000
19 C15 1.3400 1.0730 0.0780 C.2 1 LIG8 0.0000
20 N5 1.0820 -0.2140 -0.2610 N.am 1 LIG8 0.0000
21 O1 2.5310 1.4640 0.0710 O.2 1 LIG8 0.0000
22 C16 2.0740 -1.1670 -0.6360 C.3 1 LIG8 0.0000
23 C17 2.7280 -0.7910 -1.9890 C.3 1 LIG8 0.0000
24 N6 3.6600 -1.8280 -2.4890 N.3 1 LIG8 1.0000
25 C18 4.0570 -1.5060 -3.8710 C.3 1 LIG8 0.0000
26 C19 4.8670 -1.9190 -1.6450 C.3 1 LIG8 0.0000
27 C20 1.4310 -2.5010 -0.6950 C.2 1 LIG8 0.0000
28 C21 1.8700 -3.5440 0.1470 C.2 1 LIG8 0.0000
29 C22 1.2580 -4.8080 0.0980 C.2 1 LIG8 0.0000
30 C23 0.1990 -5.0420 -0.7950 C.2 1 LIG8 0.0000
31 C24 -0.2470 -4.0120 -1.6390 C.2 1 LIG8 0.0000
32 C25 0.3670 -2.7490 -1.5890 C.2 1 LIG8 0.0000
33 H1 -1.3000 0.5580 0.2260 H 1 LIG8 0.0000
34 H2 1.5430 3.6450 0.7780 H 1 LIG8 0.0000
35 H3 -0.2300 5.1700 1.4040 H 1 LIG8 0.0000
36 H4 -2.9940 5.2730 1.7450 H 1 LIG8 0.0000
37 H5 -6.1340 1.9240 1.1690 H 1 LIG8 0.0000
38 H6 -8.1230 -0.0500 0.8580 H 1 LIG8 0.0000
39 H7 -8.3730 -2.3980 0.2400 H 1 LIG8 0.0000
40 H8 -6.4300 -3.7210 -0.3550 H 1 LIG8 0.0000
41 H9 -4.2060 -2.7160 -0.3410 H 1 LIG8 0.0000
42 H10 0.1620 -0.5160 -0.2240 H 1 LIG8 0.0000
43 H11 2.8490 -1.1650 0.1340 H 1 LIG8 0.0000
44 H12 1.9350 -0.6420 -2.7240 H 1 LIG8 0.0000
45 H13 3.2660 0.1520 -1.8810 H 1 LIG8 0.0000
46 H14 4.7320 -2.2750 -4.2500 H 1 LIG8 0.0000
47 H15 3.1740 -1.4750 -4.5100 H 1 LIG8 0.0000
48 H16 4.5600 -0.5380 -3.9080 H 1 LIG8 0.0000
49 H17 5.5590 -2.6470 -2.0700 H 1 LIG8 0.0000
50 H18 5.3630 -0.9490 -1.5820 H 1 LIG8 0.0000
51 H19 4.5990 -2.2500 -0.6420 H 1 LIG8 0.0000
52 H20 2.6380 -3.3840 0.8000 H 1 LIG8 0.0000
53 H21 1.5820 -5.5560 0.7130 H 1 LIG8 0.0000
54 H22 -0.2460 -5.9600 -0.8300 H 1 LIG8 0.0000
55 H23 -1.0160 -4.1810 -2.2890 H 1 LIG8 0.0000
56 H24 0.0350 -2.0060 -2.2060 H 1 LIG8 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 1 33 1
4 2 3 2
5 2 19 1
6 3 4 1
7 3 34 1
8 4 6 2
9 4 35 1
10 5 6 1
11 5 9 1
12 6 7 1
13 7 8 1
14 7 36 1
15 8 9 2
16 9 10 1
17 10 11 1
18 10 12 2
19 11 14 1
20 11 37 1
21 12 13 1
22 13 14 1
23 13 18 2
24 14 15 2
25 15 16 1
26 15 38 1
27 16 17 2
28 16 39 1
29 17 18 1
30 17 40 1
31 18 41 1
32 19 20 1
33 19 21 2
34 22 20 1
35 20 42 1
36 22 23 1
37 22 27 1
38 22 43 1
39 23 24 1
40 23 44 1
41 23 45 1
42 24 25 1
43 24 26 1
44 25 46 1
45 25 47 1
46 25 48 1
47 26 49 1
48 26 50 1
49 26 51 1
50 27 28 2
51 27 32 1
52 28 29 1
53 28 52 1
54 29 30 2
55 29 53 1
56 30 31 1
57 30 54 1
58 31 32 2
59 31 55 1
60 32 56 1
@<TRIPOS>SUBSTRUCTURE
1 LIG8 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153784
45 47 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 2.0270 4.1490 1.0760 N.2 1 LIG9 0.0000
2 C1 1.7820 2.8430 0.9080 C.2 1 LIG9 0.0000
3 C2 2.8960 2.1300 0.4510 C.2 1 LIG9 0.0000
4 S1 4.2760 3.1570 0.2370 S.3 1 LIG9 0.0000
5 C3 3.2870 4.4750 0.7680 C.2 1 LIG9 0.0000
6 C4 0.4570 2.2860 1.2030 C.3 1 LIG9 0.0000
7 N2 3.7330 5.7390 0.8710 N.pl3 1 LIG9 0.0000
8 C5 2.9620 0.7480 0.1720 C.2 1 LIG9 0.0000
9 C6 4.1610 0.1710 -0.2870 C.2 1 LIG9 0.0000
10 C7 4.1720 -1.2020 -0.5610 C.2 1 LIG9 0.0000
11 N3 3.0510 -1.9380 -0.3840 N.2 1 LIG9 0.0000
12 C8 1.8990 -1.3860 0.0620 C.2 1 LIG9 0.0000
13 N4 1.8780 -0.0550 0.3300 N.2 1 LIG9 0.0000
14 N5 0.8210 -2.1940 0.2000 N.pl3 1 LIG9 0.0000
15 C9 -0.4060 -1.8120 0.6300 C.2 1 LIG9 0.0000
16 C10 -2.8240 -1.8540 0.2980 C.2 1 LIG9 0.0000
17 C11 -1.5290 -2.2020 -0.1240 C.2 1 LIG9 0.0000
18 C12 -0.5970 -1.0930 1.8280 C.2 1 LIG9 0.0000
19 C13 -1.8910 -0.7420 2.2550 C.2 1 LIG9 0.0000
20 C14 -3.0030 -1.1240 1.4840 C.2 1 LIG9 0.0000
21 S2 -2.1140 0.1340 3.7390 S.o2 1 LIG9 0.0000
22 O1 -0.7830 0.9300 4.0910 O.2 1 LIG9 0.0000
23 O2 -3.5680 0.7790 3.7630 O.2 1 LIG9 0.0000
24 C15 -2.1860 -1.1420 5.0060 C.3 1 LIG9 0.0000
25 C16 5.0650 6.0950 0.5490 C.3 1 LIG9 0.0000
26 C17 5.2640 7.5980 0.7740 C.3 1 LIG9 0.0000
27 H1 0.0400 1.8220 0.3100 H 1 LIG9 0.0000
28 H2 0.5470 1.5440 1.9950 H 1 LIG9 0.0000
29 H3 -0.2140 3.0780 1.5380 H 1 LIG9 0.0000
30 H4 3.1200 6.4250 1.1790 H 1 LIG9 0.0000
31 H5 5.0070 0.7250 -0.4260 H 1 LIG9 0.0000
32 H6 5.0260 -1.6490 -0.8970 H 1 LIG9 0.0000
33 H7 0.9280 -3.1160 -0.0790 H 1 LIG9 0.0000
34 H8 -3.6340 -2.1350 -0.2560 H 1 LIG9 0.0000
35 H9 -1.4070 -2.7370 -0.9850 H 1 LIG9 0.0000
36 H10 0.2080 -0.8260 2.3960 H 1 LIG9 0.0000
37 H11 -3.9450 -0.8750 1.7890 H 1 LIG9 0.0000
38 H12 -2.3280 -0.6740 5.9800 H 1 LIG9 0.0000
39 H13 -3.0200 -1.8130 4.8000 H 1 LIG9 0.0000
40 H14 -1.2540 -1.7070 5.0070 H 1 LIG9 0.0000
41 H15 5.7620 5.5460 1.1850 H 1 LIG9 0.0000
42 H16 5.2710 5.8630 -0.4970 H 1 LIG9 0.0000
43 H17 6.2900 7.8690 0.5250 H 1 LIG9 0.0000
44 H18 4.5800 8.1610 0.1380 H 1 LIG9 0.0000
45 H19 5.0720 7.8430 1.8190 H 1 LIG9 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 2 3 2
4 2 6 1
5 3 4 1
6 3 8 1
7 4 5 1
8 5 7 1
9 6 27 1
10 6 28 1
11 6 29 1
12 7 25 1
13 7 30 1
14 8 9 2
15 8 13 1
16 9 10 1
17 9 31 1
18 10 11 2
19 10 32 1
20 11 12 1
21 12 13 2
22 12 14 1
23 14 15 1
24 14 33 1
25 15 17 2
26 15 18 1
27 16 17 1
28 16 20 2
29 16 34 1
30 17 35 1
31 18 19 2
32 18 36 1
33 19 20 1
34 19 21 1
35 20 37 1
36 21 22 2
37 21 23 2
38 21 24 1
39 24 38 1
40 24 39 1
41 24 40 1
42 25 26 1
43 25 41 1
44 25 42 1
45 26 43 1
46 26 44 1
47 26 45 1
@<TRIPOS>SUBSTRUCTURE
1 LIG9 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153782
41 43 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 2.1480 3.1400 -0.0270 N.2 1 LIG10 0.0000
2 C1 1.4010 2.0300 -0.0880 C.2 1 LIG10 0.0000
3 C2 2.1230 0.8660 0.2010 C.2 1 LIG10 0.0000
4 S1 3.7850 1.2070 0.5560 S.3 1 LIG10 0.0000
5 C3 3.4190 2.8780 0.2980 C.2 1 LIG10 0.0000
6 C4 -0.0230 2.1060 -0.4330 C.3 1 LIG10 0.0000
7 N2 4.3370 3.8440 0.4120 N.pl3 1 LIG10 0.0000
8 C5 1.6240 -0.4530 0.2290 C.2 1 LIG10 0.0000
9 C6 2.4680 -1.5300 0.5570 C.2 1 LIG10 0.0000
10 C7 1.9160 -2.8180 0.5850 C.2 1 LIG10 0.0000
11 N3 0.6060 -3.0010 0.3000 N.2 1 LIG10 0.0000
12 C8 -0.2040 -1.9670 -0.0220 C.2 1 LIG10 0.0000
13 N4 0.3210 -0.7160 -0.0500 N.2 1 LIG10 0.0000
14 N5 -1.5050 -2.2320 -0.2850 N.pl3 1 LIG10 0.0000
15 C9 -2.4420 -1.3130 -0.6220 C.2 1 LIG10 0.0000
16 C10 -4.6500 -0.3540 -0.2250 C.2 1 LIG10 0.0000
17 C11 -3.6460 -1.2790 0.1060 C.2 1 LIG10 0.0000
18 C12 -2.2660 -0.4280 -1.7060 C.2 1 LIG10 0.0000
19 C13 -3.2700 0.4980 -2.0460 C.2 1 LIG10 0.0000
20 C14 -4.4610 0.5340 -1.2970 C.2 1 LIG10 0.0000
21 S2 -3.0380 1.5920 -3.3760 S.o2 1 LIG10 0.0000
22 O1 -1.9530 0.9760 -4.3610 O.2 1 LIG10 0.0000
23 O2 -4.4540 2.1630 -3.8240 O.2 1 LIG10 0.0000
24 N6 -2.2210 2.8990 -2.7040 N.pl3 1 LIG10 0.0000
25 C15 -2.9010 3.8720 -1.9390 C.3 1 LIG10 0.0000
26 H1 -0.2050 1.5470 -1.3500 H 1 LIG10 0.0000
27 H2 -0.6250 1.6900 0.3760 H 1 LIG10 0.0000
28 H3 -0.3120 3.1460 -0.5880 H 1 LIG10 0.0000
29 H4 5.2510 3.6200 0.6480 H 1 LIG10 0.0000
30 H5 4.0870 4.7670 0.2570 H 1 LIG10 0.0000
31 H6 3.4550 -1.3940 0.7760 H 1 LIG10 0.0000
32 H7 2.5020 -3.6190 0.8230 H 1 LIG10 0.0000
33 H8 -1.7980 -3.1500 -0.1790 H 1 LIG10 0.0000
34 H9 -5.5180 -0.3290 0.3110 H 1 LIG10 0.0000
35 H10 -3.7920 -1.9240 0.8840 H 1 LIG10 0.0000
36 H11 -1.4050 -0.4560 -2.2520 H 1 LIG10 0.0000
37 H12 -5.1920 1.2050 -1.5350 H 1 LIG10 0.0000
38 H13 -1.2660 2.9810 -2.8500 H 1 LIG10 0.0000
39 H14 -2.1920 4.6290 -1.6030 H 1 LIG10 0.0000
40 H15 -3.6710 4.3430 -2.5500 H 1 LIG10 0.0000
41 H16 -3.3630 3.4010 -1.0720 H 1 LIG10 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 2 3 2
4 2 6 1
5 3 4 1
6 3 8 1
7 4 5 1
8 5 7 1
9 6 26 1
10 6 27 1
11 6 28 1
12 7 29 1
13 7 30 1
14 8 9 2
15 8 13 1
16 9 10 1
17 9 31 1
18 10 11 2
19 10 32 1
20 11 12 1
21 12 13 2
22 12 14 1
23 14 15 1
24 14 33 1
25 15 17 2
26 15 18 1
27 16 17 1
28 16 20 2
29 16 34 1
30 17 35 1
31 18 19 2
32 18 36 1
33 19 20 1
34 19 21 1
35 20 37 1
36 21 22 2
37 21 23 2
38 21 24 1
39 24 25 1
40 24 38 1
41 25 39 1
42 25 40 1
43 25 41 1
@<TRIPOS>SUBSTRUCTURE
1 LIG10 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
153790