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protonado.mol2
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protonado.mol2
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@<TRIPOS>MOLECULE
MAR
42 44 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 C -2.1240 -0.8900 0.7690 ca 1 MAR -0.072000
2 C1 -1.8810 0.4400 0.4480 ca 1 MAR -0.125200
3 C2 -0.5740 0.8360 0.1900 ca 1 MAR 0.422200
4 N 0.5000 0.0030 0.2330 nb 1 MAR -0.665000
5 C3 0.2280 -1.2950 0.5510 ca 1 MAR 0.349800
6 C4 -1.0510 -1.7770 0.8220 ca 1 MAR -0.178300
7 Br -3.3010 1.6760 0.3680 br 1 MAR -0.032100
8 C5 1.3970 -2.2350 0.6160 c 1 MAR 0.583600
9 N1 2.6170 -1.6480 0.3140 n 1 MAR -0.459100
10 O 1.2010 -3.4050 0.9230 o 1 MAR -0.576100
11 C6 3.8850 -2.2710 0.3030 ca 1 MAR 0.088600
12 C7 5.0090 -1.4890 -0.0260 ca 1 MAR -0.181000
13 C8 6.3130 -2.0340 -0.0520 ca 1 MAR -0.083300
14 C9 6.4520 -3.3980 0.2680 ca 1 MAR -0.139000
15 C10 5.3460 -4.1820 0.5830 ca 1 MAR -0.098000
16 C11 4.0720 -3.6200 0.5990 ca 1 MAR -0.131000
17 C12 7.5700 -1.2360 -0.4400 c3 1 MAR 0.171500
18 C13 7.3000 0.2890 -0.6240 c3 1 MAR 0.084400
19 O1 8.5250 1.0010 -0.8530 os 1 MAR -0.368600
20 C14 9.3670 0.8960 0.2750 c3 1 MAR 0.061100
21 C15 9.4380 -0.5120 0.8400 c2 1 MAR 0.417200
22 N2 8.6370 -1.4750 0.5870 n2 1 MAR -0.501900
23 N3 10.4140 -0.9040 1.7680 n4 1 MAR -0.804600
24 C16 8.1300 -1.8010 -1.7680 c3 1 MAR -0.090100
25 H -3.1300 -1.2450 0.9780 ha 1 MAR 0.168000
26 H1 -0.3450 1.8680 -0.0650 h4 1 MAR 0.045100
27 H2 -1.2120 -2.8220 1.0710 ha 1 MAR 0.180000
28 H3 2.5550 -0.6590 0.0820 hn 1 MAR 0.340500
29 H4 4.8400 -0.4450 -0.2740 ha 1 MAR 0.132000
30 H5 7.4300 -3.8750 0.2590 ha 1 MAR 0.138000
31 H6 5.4670 -5.2390 0.8090 ha 1 MAR 0.150000
32 H7 3.2420 -4.2750 0.8430 ha 1 MAR 0.187000
33 H8 6.8100 0.7240 0.2560 h1 1 MAR 0.093700
34 H9 6.6540 0.4690 -1.4900 h1 1 MAR 0.093700
35 H10 9.0090 1.5680 1.0630 h1 1 MAR 0.092200
36 H11 10.3740 1.2160 -0.0080 h1 1 MAR 0.092200
37 H12 10.7530 -0.1460 2.3600 hn 1 MAR 0.470133
38 H13 10.0190 -1.7050 2.2730 hn 1 MAR 0.470133
39 H14 7.3950 -1.7190 -2.5770 hc 1 MAR 0.068700
40 H15 8.4080 -2.8580 -1.6770 hc 1 MAR 0.068700
41 H16 9.0380 -1.2710 -2.0790 hc 1 MAR 0.068700
42 H17 11.2020 -1.2790 1.2300 hn 1 MAR 0.470133
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 25 1
4 2 3 ar
5 2 7 1
6 3 4 ar
7 3 26 1
8 4 5 ar
9 5 6 ar
10 5 8 1
11 6 27 1
12 8 9 1
13 8 10 2
14 9 11 1
15 9 28 1
16 11 12 ar
17 11 16 ar
18 12 13 ar
19 12 29 1
20 13 14 ar
21 13 17 1
22 14 15 ar
23 14 30 1
24 15 16 ar
25 15 31 1
26 16 32 1
27 17 18 1
28 17 22 1
29 17 24 1
30 18 19 1
31 18 33 1
32 18 34 1
33 19 20 1
34 20 21 1
35 20 35 1
36 20 36 1
37 21 22 2
38 21 23 1
39 23 37 1
40 23 38 1
41 23 42 1
42 24 39 1
43 24 40 1
44 24 41 1
@<TRIPOS>SUBSTRUCTURE
1 MAR 1 TEMP 0 **** **** 0 ROOT