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@<TRIPOS>MOLECULE
CUDJAM
23 23 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 -6.607 -3.0047 11.7942 O 0 UNCH -0.57
2 O2 -10.4307 -7.0939 13.7275 O.2 0 UNCH -0.337
3 O3 -9.2187 -2.5202 17.068 O.2 0 UNCH -0.337
4 N1 -8.692 -5.0189 13.691 N.3 0 UNCH -0.388
5 N2 -8.8996 -3.5352 16.158 N.2 0 UNCH -0.513
6 N3 -10.6838 -6.0516 14.6291 N.2 0 UNCH -0.513
7 N4 -6.6364 -2.957 14.0701 N.3 0 UNCH -0.8
8 C1 -9.9678 -3.9729 15.5504 C.3 0 UNCH 0.389
9 C2 -9.7914 -5.1071 14.5343 C.3 0 UNCH 0.5
10 C3 -8.8506 -5.1344 12.2502 C.4 0 UNCH -0.031
11 C4 -8.5398 -3.7993 12.8905 C.4 0 UNCH 0.069
12 C5 -11.3702 -3.4733 15.7707 C.4 0 UNCH 0.061
13 C6 -7.179 -3.2297 12.8504 C.3 0 UNCH 0.63
14 H2 -11.098 -7.7588 13.9794 H 0 UNCH 0.4
15 H3 -8.3725 -2.3634 17.528 H 0 UNCH 0.4
16 H14 -5.6719 -2.6619 14.1134 H 0 UNCH 0.37
17 H24 -7.1024 -3.2605 14.9215 H 0 UNCH 0.37
18 H13 -9.8555 -5.317 11.8976 H 0 UNCH 0.1
19 H23 -8.0513 -5.6855 11.7755 H 0 UNCH 0.1
20 H4 -9.3505 -3.0819 12.9306 H 0 UNCH 0.1
21 H15 -12.0031 -3.7115 14.9114 H 0 UNCH 0
22 H25 -11.7837 -3.9477 16.6646 H 0 UNCH 0
23 H35 -11.3778 -2.3878 15.899 H 0 UNCH 0
@<TRIPOS>BOND
1 1 13 1
2 2 6 1
3 2 14 1
4 3 5 1
5 3 15 1
6 4 9 1
7 4 10 1
8 4 11 1
9 5 8 1
10 6 9 1
11 7 13 2
12 7 16 1
13 7 17 1
14 8 9 2
15 8 12 1
16 10 11 1
17 10 18 1
18 10 19 1
19 11 13 1
20 11 20 1
21 12 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>SUBSTRUCTURE
1 UNCH 1
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