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replace PF3 with SMILES generated mol2 (#251)
* replace PF3 with SMILES generated mol2 * [pre-commit.ci] auto fixes from pre-commit hooks --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,19 @@ | ||
@<TRIPOS>MOLECULE | ||
pf3.mol2 | ||
4 3 1 | ||
SMALL | ||
PartialCharges | ||
**** | ||
Generated from molSimplify | ||
|
||
@<TRIPOS>ATOM | ||
1 F1 1.215917934819222 0.0666657847598425 -0.005857293024108329 F 1 RES1 0.0 | ||
2 P1 2.7546239026034516 -0.2682925621616243 -0.034209056581309884 P.3 1 RES1 0.0 | ||
3 F2 3.1090617015157433 0.8313972878801463 -1.1045721415058223 F 1 RES1 0.0 | ||
4 F3 3.1090574085440688 0.635819556544132 1.2057809186362327 F 1 RES1 0.0 | ||
@<TRIPOS>BOND | ||
1 1 2 1 | ||
1 2 3 1 | ||
1 2 4 1 | ||
@<TRIPOS>SUBSTRUCTURE | ||
1 RES1 4 |
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