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@<TRIPOS>MOLECULE
MolPort-003-188-453_019_0.279709
50 52 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S -8.6120 -7.0040 -0.3820 S.o2 1 <1> 1.4470
2 C -7.0270 -6.7750 0.3880 C.ar 1 <1> -0.0090
3 N -8.6130 -8.6280 -0.7820 N.am 1 <1> -0.8490
4 C 0.5110 0.3500 0.0410 C.3 1 <1> 1.1630
5 C -6.0660 -6.0670 -0.3340 C.ar 1 <1> -0.1500
6 H -6.2940 -5.7080 -1.3270 H 1 <1> 0.1500
7 C -3.8050 -5.0550 -0.5920 C.2 1 <1> 0.6340
8 C -4.7990 -5.8200 0.2300 C.ar 1 <1> 0.0860
9 O -8.6420 -6.2660 -1.6320 O.2 1 <1> -0.6500
10 O -9.6530 -6.7780 0.6050 O.2 1 <1> -0.6500
11 C -0.6720 -0.5690 -0.0670 C.ar 1 <1> -0.1430
12 C -6.7350 -7.2390 1.6700 C.ar 1 <1> -0.1430
13 O -2.6400 -4.9070 0.1040 O.3 1 <1> -0.4300
14 C -0.5740 -1.9010 -0.2360 C.ar 1 <1> -0.1500
15 H 0.4010 -2.3590 -0.3080 H 1 <1> 0.1500
16 O -4.0240 -4.6320 -1.7180 O.2 1 <1> -0.5700
17 C -4.5170 -6.2890 1.5150 C.ar 1 <1> -0.1500
18 H -3.5480 -6.1030 1.9550 H 1 <1> 0.1500
19 C -5.4820 -6.9970 2.2330 C.ar 1 <1> -0.1500
20 H -5.2580 -7.3580 3.2260 H 1 <1> 0.1500
21 F 0.5260 1.0200 1.2260 F 1 <1> -0.3400
22 Cl 0.5110 1.2930 -0.9410 Cl 1 <1> -0.3400
23 Br 1.7040 -0.3010 -0.0500 Br 1 <1> -0.3400
24 O -7.9970 -11.4510 -1.1640 O.3 1 <1> -0.5600
25 C -7.6930 -9.0950 -1.8440 C.3 1 <1> 0.1960
26 H1 -6.6700 -9.0540 -1.4690 H 1 <1> 0.0800
27 H2 -7.7890 -8.4380 -2.7090 H 1 <1> 0.0800
28 C -8.6850 -9.6120 0.3440 C.3 1 <1> 0.1960
29 H1 -9.4870 -9.3200 1.0220 H 1 <1> 0.0800
30 H2 -7.7360 -9.6090 0.8810 H 1 <1> 0.0800
31 C -1.6000 -4.1920 -0.5520 C.3 1 <1> 0.2630
32 H1 -1.6500 -4.3920 -1.6220 H 1 <1> 0.0800
33 H2 -0.6380 -4.5270 -0.1640 H 1 <1> 0.0800
34 C -1.7360 -2.7110 -0.3210 C.ar 1 <1> -0.1430
35 C -2.0060 0.1090 0.0270 C.ar 1 <1> -0.1500
36 H -2.0990 1.1760 0.1660 H 1 <1> 0.1500
37 C -8.0090 -10.5360 -2.2750 C.3 1 <1> 0.1200
38 H1 -8.9970 -10.5560 -2.7360 H 1 <1> 0.0800
39 H2 -7.2630 -10.8570 -3.0020 H 1 <1> 0.0800
40 C -8.9620 -11.0340 -0.1800 C.3 1 <1> 0.1200
41 H1 -8.9300 -11.7290 0.6590 H 1 <1> 0.0800
42 H2 -9.9540 -11.0540 -0.6310 H 1 <1> 0.0800
43 C -3.1060 -0.7160 -0.0750 C.ar 1 <1> -0.1500
44 H -4.0910 -0.2770 -0.0170 H 1 <1> 0.1500
45 C -7.7440 -8.0100 2.5250 C.3 1 <1> -0.0970
46 H1 -8.6740 -8.1290 1.9700 H 1 <1> 0.0800
47 H2 -7.9380 -7.4580 3.4450 H 1 <1> 0.0800
48 H3 -7.3380 -8.9920 2.7690 H 1 <1> 0.0800
49 C -2.9950 -2.0970 -0.2500 C.ar 1 <1> -0.1500
50 H -3.8880 -2.6990 -0.3320 H 1 <1> 0.1500
@<TRIPOS>BOND
1 1 2 1
2 1 3 am
3 1 9 2
4 1 10 2
5 2 5 ar
6 2 12 ar
7 3 25 1
8 3 28 1
9 4 11 1
10 4 21 1
11 4 22 1
12 4 23 1
13 5 6 1
14 5 8 ar
15 7 8 1
16 7 13 1
17 7 16 2
18 8 17 ar
19 11 14 ar
20 11 35 ar
21 12 19 ar
22 12 45 1
23 13 31 1
24 14 15 1
25 14 34 ar
26 17 18 1
27 17 19 ar
28 19 20 1
29 24 37 1
30 24 40 1
31 25 26 1
32 25 27 1
33 25 37 1
34 28 29 1
35 28 30 1
36 28 40 1
37 31 32 1
38 31 33 1
39 31 34 1
40 34 49 ar
41 35 36 1
42 35 43 ar
43 37 38 1
44 37 39 1
45 40 41 1
46 40 42 1
47 43 44 1
48 43 49 ar
49 45 46 1
50 45 47 1
51 45 48 1
52 49 50 1
|
