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20X.mol2
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@<TRIPOS>MOLECULE
20X
42 43 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -2.0180 0.2840 -0.5090 c6 1 20X 0.300700
2 F1 6.9790 -2.2290 1.1540 f 1 20X -0.172000
3 N1 -0.6680 0.7400 -0.5230 ns 1 20X -0.431900
4 S1 -1.2940 3.2540 -1.2300 s 1 20X -0.616400
5 C2 -2.1230 -1.0870 -1.1820 c6 1 20X 0.099300
6 N2 1.0480 2.2210 -0.7100 ns 1 20X -0.227900
7 O2 -1.7940 -1.0130 -2.5450 oh 1 20X -0.712000
8 C3 -3.5610 -1.5750 -1.0780 c6 1 20X 0.139300
9 N3 1.8970 1.2440 -0.3530 n2 1 20X -0.489300
10 O3 -3.9970 1.1870 2.9210 oh 1 20X -0.704000
11 C4 -4.0320 -1.5520 0.3720 c6 1 20X 0.142300
12 O4 -5.4040 -1.8400 0.4680 oh 1 20X -0.714000
13 C5 -3.7970 -0.1640 0.9740 c6 1 20X 0.179300
14 O5 -2.4390 0.2000 0.8300 os 1 20X -0.455000
15 C6 -4.1270 -0.1340 2.4510 c3 1 20X 0.172600
16 O6 -3.7070 -2.8920 -1.5480 oh 1 20X -0.666000
17 C7 -0.2810 1.9940 -0.7940 cs 1 20X 0.495400
18 C8 3.1420 1.5080 -0.3290 ce 1 20X 0.417800
19 C9 4.1230 0.5040 0.0630 ca 1 20X -0.157900
20 C10 5.4770 0.8380 0.0210 ca 1 20X -0.054500
21 C11 6.4510 -0.0780 0.3860 ca 1 20X -0.157000
22 C12 6.0500 -1.3340 0.7950 ca 1 20X 0.190000
23 C13 4.7150 -1.7020 0.8500 ca 1 20X -0.157000
24 C14 3.7560 -0.7770 0.4820 ca 1 20X -0.054500
25 H1 -2.6230 1.0100 -1.0650 h2 1 20X 0.109700
26 HN1 0.0570 0.0950 -0.2300 hn 1 20X 0.334500
27 H2 -1.4700 -1.7940 -0.6470 h1 1 20X 0.050700
28 HN2 1.3830 3.1480 -0.9470 hn 1 20X 0.350500
29 HO2 -0.8380 -0.9610 -2.6360 ho 1 20X 0.516000
30 H3 -4.2000 -0.8820 -1.6510 h1 1 20X 0.062700
31 HO3 -4.2700 1.2000 3.8430 ho 1 20X 0.503000
32 H4 -3.4330 -2.2800 0.9420 h1 1 20X 0.050700
33 HO4 -5.5530 -2.7190 0.1030 ho 1 20X 0.525000
34 H5 -4.4400 0.5610 0.4470 h1 1 20X 0.072700
35 H6 -3.4530 -0.8250 2.9770 h1 1 20X 0.035200
36 H6A -5.1450 -0.5120 2.5860 h1 1 20X 0.035200
37 HO6 -3.5900 -2.8920 -2.5030 ho 1 20X 0.467000
38 H8 3.5250 2.4930 -0.6010 h4 1 20X -0.004200
39 H10 5.7790 1.8270 -0.3020 ha 1 20X 0.123500
40 H11 7.5000 0.1820 0.3540 ha 1 20X 0.137500
41 H13 4.4330 -2.6930 1.1770 ha 1 20X 0.137500
42 H14 2.7110 -1.0540 0.5250 ha 1 20X 0.123500
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 14 1
4 1 25 1
5 2 22 1
6 3 17 1
7 3 26 1
8 4 17 2
9 5 7 1
10 5 8 1
11 5 27 1
12 6 9 1
13 6 17 1
14 6 28 1
15 7 29 1
16 8 11 1
17 8 16 1
18 8 30 1
19 9 18 2
20 10 15 1
21 10 31 1
22 11 12 1
23 11 13 1
24 11 32 1
25 12 33 1
26 13 14 1
27 13 15 1
28 13 34 1
29 15 35 1
30 15 36 1
31 16 37 1
32 18 19 1
33 18 38 1
34 19 20 ar
35 19 24 ar
36 20 21 ar
37 20 39 1
38 21 22 ar
39 21 40 1
40 22 23 ar
41 23 24 ar
42 23 41 1
43 24 42 1
@<TRIPOS>SUBSTRUCTURE
1 20X 1 TEMP 0 **** **** 0 ROOT