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dcb.mol2
33 lines (31 loc) · 1.27 KB
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dcb.mol2
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@<TRIPOS>MOLECULE
scf done: -1150.839190
12 12 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -2.5986 -0.0231 0.0000 ca 1 LIG1 -0.154516
2 C -2.6561 1.3665 0.0000 ca 1 LIG1 -0.154517
3 C -1.4755 2.1020 0.0000 ca 1 LIG1 -0.116792
4 H -3.6146 1.8750 0.0000 ha 1 LIG1 0.203615
5 C -1.3612 -0.6585 0.0000 ca 1 LIG1 -0.116781
6 H -3.5118 -0.6091 0.0000 ha 1 LIG1 0.203619
7 C -0.1805 0.0770 0.0000 ca 1 LIG1 -0.154514
8 CL -1.2893 -2.3947 0.0000 cl 1 LIG1 0.018568
9 C -0.2380 1.4666 0.0000 ca 1 LIG1 -0.154516
10 CL -1.5474 3.8381 0.0000 cl 1 LIG1 0.018604
11 H 0.6752 2.0525 0.0000 ha 1 LIG1 0.203615
12 H 0.7780 -0.4315 0.0000 ha 1 LIG1 0.203616
@<TRIPOS>BOND
1 1 2 ar
2 1 5 ar
3 1 6 1
4 2 3 ar
5 2 4 1
6 3 9 ar
7 3 10 1
8 5 7 ar
9 5 8 1
10 7 9 ar
11 7 12 1
12 9 11 1