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test.mol2
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test.mol2
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@<TRIPOS>MOLECULE
2-(
37 38 1 0 1
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 1.4620 1.5830 -4.2710 C1 1 2-(
2 C2 1.5370 1.5270 -5.7590 C2 1 2-(
3 N1 1.9630 0.3520 -3.6730 N1 1 2-(
4 C3 2.9720 1.3260 -1.6920 C3 1 2-(
5 C4 2.7300 2.1100 -0.5640 C4 1 2-(
6 C5 3.7280 2.9520 -0.0720 C5 1 2-(
7 C6 4.9680 3.0090 -0.7080 C6 1 2-(
8 C7 5.2100 2.2250 -1.8360 C7 1 2-(
9 C8 4.2130 1.3830 -2.3280 C8 1 2-(
10 C9 3.2970 -1.6030 -1.5060 C9 1 2-(
11 C10 3.8060 -2.3640 -2.5590 C10 1 2-(
12 C11 5.0840 -2.9150 -2.4680 C11 1 2-(
13 C12 5.8540 -2.7060 -1.3230 C12 1 2-(
14 C13 5.3450 -1.9460 -0.2700 C13 1 2-(
15 C14 4.0670 -1.3940 -0.3610 C14 1 2-(
16 C15 1.9310 -1.0140 -1.6030 C15 1 2-(
17 C16 1.8880 0.4110 -2.2270 C16 1 2-(
18 O1 1.3790 -0.9470 -0.2770 O1 1 2-(
19 H1 0.4270 1.7160 -3.9440 H1 1 2-(
20 H2 2.0630 2.4100 -3.8830 H2 1 2-(
21 H3 1.1600 2.4540 -6.2050 H3 1 2-(
22 H4 2.5670 1.3590 -6.0920 H4 1 2-(
23 H5 0.9220 0.6990 -6.1310 H5 1 2-(
24 H6 1.4050 -0.4340 -4.0060 H6 1 2-(
25 H7 1.7670 2.0730 -0.0620 H7 1 2-(
26 H8 3.5390 3.5620 0.8060 H8 1 2-(
27 H9 5.7450 3.6640 -0.3250 H9 1 2-(
28 H10 6.1760 2.2690 -2.3320 H10 1 2-(
29 H11 4.4100 0.7750 -3.2070 H11 1 2-(
30 H12 3.2130 -2.5330 -3.4540 H12 1 2-(
31 H13 5.4800 -3.5060 -3.2880 H13 1 2-(
32 H14 6.8490 -3.1350 -1.2530 H14 1 2-(
33 H15 5.9440 -1.7830 0.6210 H15 1 2-(
34 H16 3.6790 -0.8030 0.4640 H16 1 2-(
35 H17 1.2560 -1.6810 -2.1690 H17 1 2-(
36 H18 0.9030 0.8520 -2.0270 H18 1 2-(
37 H19 0.4720 -0.6310 -0.3840 H19 1 2-(
@<TRIPOS>BOND
1 37 18 1
2 1 2 1
3 1 3 1
4 1 20 1
5 1 19 1
6 4 17 1
7 4 5 1
8 4 9 1
9 2 22 1
10 2 21 1
11 2 23 1
12 3 17 1
13 3 24 1
14 5 25 1
15 5 6 1
16 6 7 1
17 6 26 1
18 35 16 1
19 7 8 1
20 7 27 1
21 36 17 1
22 8 28 1
23 8 9 1
24 9 29 1
25 10 15 1
26 10 16 1
27 10 11 1
28 33 14 1
29 11 30 1
30 11 12 1
31 34 15 1
32 12 13 1
33 12 31 1
34 13 14 1
35 13 32 1
36 14 15 1
37 16 17 1
38 16 18 1
@<TRIPOS>SUBSTRUCTURE
1 2-( 1 RESIDUE 0 **** ROOT 0