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X57.mol2
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@<TRIPOS>MOLECULE
X57
32 32 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O5 7.5110 -0.1380 -14.5940 o 1 X57 -0.603100
2 C9 7.3920 -0.1540 -13.3830 c 1 X57 0.598100
3 N2 8.3330 0.2710 -12.5310 nt 1 X57 -0.612000
4 C1 6.1260 -0.7080 -12.7020 c6 1 X57 0.066900
5 C2 6.4060 -2.0600 -12.1070 c2 1 X57 -0.264200
6 C3 5.7310 -3.1730 -12.3880 c2 1 X57 -0.093400
7 C8 6.0520 -4.4780 -11.7270 c3 1 X57 -0.053900
8 C4 4.6060 -3.1410 -13.4010 c6 1 X57 0.155700
9 C5 4.8290 -1.9880 -14.3650 c6 1 X57 0.110000
10 N 5.0330 -0.7560 -13.6350 n 1 X57 -0.395800
11 C 4.3640 0.3690 -13.9380 c 1 X57 0.616900
12 O 4.5800 1.4600 -13.4440 o 1 X57 -0.626100
13 N1 3.2680 -2.9990 -12.8280 n7 1 X57 -0.572900
14 O2 2.8920 -4.1910 -12.1730 os 1 X57 -0.292300
15 C6 1.7410 -4.6970 -12.7360 c3 1 X57 0.249300
16 F 2.0420 -5.2390 -13.9790 f 1 X57 -0.305000
17 C7 0.5910 -3.6660 -12.8520 c 1 X57 0.712000
18 O4 0.3870 -3.0300 -11.8040 o 1 X57 -0.706000
19 O3 -0.0230 -3.6170 -13.9270 o 1 X57 -0.706000
20 H1 9.2150 0.6150 -12.8770 hn 1 X57 0.307500
21 H2 8.1880 0.2970 -11.5360 hn 1 X57 0.307500
22 H3 5.8560 -0.0290 -11.8850 h1 1 X57 0.084700
23 H4 7.2070 -2.0850 -11.3770 ha 1 X57 0.166000
24 H5 6.9260 -4.3960 -11.0820 hc 1 X57 0.044700
25 H6 5.2180 -4.8340 -11.1230 hc 1 X57 0.044700
26 H7 6.2480 -5.2500 -12.4750 hc 1 X57 0.044700
27 H8 4.6100 -4.0640 -13.9850 h1 1 X57 0.090700
28 H9 3.9650 -1.8720 -15.0200 h1 1 X57 0.067200
29 H10 5.6950 -2.2040 -14.9940 h1 1 X57 0.067200
30 H11 3.5750 0.2000 -14.6870 h5 1 X57 0.030200
31 H12 3.2850 -2.3000 -12.0910 hn 1 X57 0.420000
32 H13 1.4520 -5.5280 -12.0840 h2 1 X57 0.045700
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 4 1
4 3 20 1
5 3 21 1
6 4 5 1
7 4 10 1
8 4 22 1
9 5 6 2
10 5 23 1
11 6 7 1
12 6 8 1
13 7 24 1
14 7 25 1
15 7 26 1
16 8 9 1
17 8 13 1
18 8 27 1
19 9 10 1
20 9 28 1
21 9 29 1
22 10 11 1
23 11 12 2
24 11 30 1
25 13 14 1
26 13 31 1
27 14 15 1
28 15 16 1
29 15 17 1
30 15 32 1
31 17 18 1
32 17 19 1
@<TRIPOS>SUBSTRUCTURE
1 X57 1 TEMP 0 **** **** 0 ROOT