File: AssignBondOrderProcessor_test_C2_sol2.mol2

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file content (18 lines) | stat: -rw-r--r-- 304 bytes parent folder | download | duplicates (9) 
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@<TRIPOS>MOLECULE
****
4 3 1
SMALL
USER_CHARGES


@<TRIPOS>ATOM
1 C1 0.0342395 2.0319 0.250974 C.2 0 **** 0
2 C2 0.0117961 0.525343 0.315145 C.2 0 **** 0
3 H3 1.03424 2.0319 0.250974 H 0 **** 0
4 H4 1.0118 0.525343 0.315145 H 0 **** 0
@<TRIPOS>BOND
1 1 2 3
2 1 3 1
3 2 4 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1