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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,144 @@ | ||
| 36573 | ||
| -OEChem-07232414393D | ||
|
|
||
| 15 15 0 0 0 0 0 0 0999 V2000 | ||
| 1.4559 0.0667 0.0249 S 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 0.5243 -1.2485 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 2.3902 0.1430 -1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 1.9490 0.0234 1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.7728 2.2526 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 0.3800 1.3787 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -0.8448 -1.2157 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.5823 -0.0980 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.0343 1.2755 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.4651 -2.5779 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 0.7876 2.3209 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -2.6608 -0.1619 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.2473 -3.1183 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -2.5530 -2.5367 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| -1.0591 -3.1531 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 1 2 1 0 0 0 0 | ||
| 1 3 2 0 0 0 0 | ||
| 1 4 2 0 0 0 0 | ||
| 1 6 1 0 0 0 0 | ||
| 2 7 1 0 0 0 0 | ||
| 5 9 2 0 0 0 0 | ||
| 6 9 1 0 0 0 0 | ||
| 6 11 1 0 0 0 0 | ||
| 7 8 2 0 0 0 0 | ||
| 7 10 1 0 0 0 0 | ||
| 8 9 1 0 0 0 0 | ||
| 8 12 1 0 0 0 0 | ||
| 10 13 1 0 0 0 0 | ||
| 10 14 1 0 0 0 0 | ||
| 10 15 1 0 0 0 0 | ||
| M END | ||
| > <PUBCHEM_COMPOUND_CID> | ||
| 36573 | ||
|
|
||
| > <PUBCHEM_CONFORMER_RMSD> | ||
| 0.4 | ||
|
|
||
| > <PUBCHEM_CONFORMER_DIVERSEORDER> | ||
| 1 | ||
|
|
||
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> | ||
| 12 | ||
| 1 1.62 | ||
| 10 0.14 | ||
| 11 0.42 | ||
| 12 0.15 | ||
| 2 -0.26 | ||
| 3 -0.65 | ||
| 4 -0.65 | ||
| 5 -0.57 | ||
| 6 -0.79 | ||
| 7 -0.06 | ||
| 8 -0.14 | ||
| 9 0.79 | ||
|
|
||
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> | ||
| 0.4 | ||
|
|
||
| > <PUBCHEM_PHARMACOPHORE_FEATURES> | ||
| 5 | ||
| 1 3 acceptor | ||
| 1 4 acceptor | ||
| 1 5 acceptor | ||
| 1 6 donor | ||
| 6 1 2 6 7 8 9 rings | ||
|
|
||
| > <PUBCHEM_HEAVY_ATOM_COUNT> | ||
| 10 | ||
|
|
||
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> | ||
| 0 | ||
|
|
||
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> | ||
| 0 | ||
|
|
||
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> | ||
| 0 | ||
|
|
||
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> | ||
| 0 | ||
|
|
||
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> | ||
| 0 | ||
|
|
||
| > <PUBCHEM_COMPONENT_COUNT> | ||
| 1 | ||
|
|
||
| > <PUBCHEM_CACTVS_TAUTO_COUNT> | ||
| 2 | ||
|
|
||
| > <PUBCHEM_CONFORMER_ID> | ||
| 00008EDD00000001 | ||
|
|
||
| > <PUBCHEM_MMFF94_ENERGY> | ||
| 12.2683 | ||
|
|
||
| > <PUBCHEM_FEATURE_SELFOVERLAP> | ||
| 25.39 | ||
|
|
||
| > <PUBCHEM_SHAPE_FINGERPRINT> | ||
| 12423570 1 9316521970539139962 | ||
| 12716758 59 18341059514744028878 | ||
| 16945 1 18410854382228566027 | ||
| 18185500 45 17905042908381550075 | ||
| 20653091 64 17328868106648396651 | ||
| 20711985 344 18339083790737719103 | ||
| 21040471 1 18267019457848475008 | ||
| 23552423 10 17755301506447725983 | ||
| 23552449 11 17328289754905458283 | ||
| 2748010 2 18194126205135435279 | ||
| 5084963 1 18129385908077264685 | ||
|
|
||
| > <PUBCHEM_SHAPE_MULTIPOLES> | ||
| 181.19 | ||
| 2.7 | ||
| 2.34 | ||
| 0.83 | ||
| 0.38 | ||
| 1.32 | ||
| 0.11 | ||
| -1.4 | ||
| -0.08 | ||
| -1.25 | ||
| -0.05 | ||
| 0.5 | ||
| -0.18 | ||
| -0.01 | ||
|
|
||
| > <PUBCHEM_SHAPE_SELFOVERLAP> | ||
| 353.823 | ||
|
|
||
| > <PUBCHEM_SHAPE_VOLUME> | ||
| 108.7 | ||
|
|
||
| > <PUBCHEM_COORDINATE_TYPE> | ||
| 2 | ||
| 5 | ||
| 10 | ||
|
|
||
| $$$$ |
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