6360
-OEChem-10171923503D
14 13 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 1.3473 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.2109 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -1.1365 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 1.4007 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 2.1671 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 1.5147 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -0.2192 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.5872 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -1.1634 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -1.1816 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -2.1020 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 -1.0036 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6360
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
4
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000018D800000001
> <PUBCHEM_MMFF94_ENERGY>
-0.4775
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655039756538135470
20096714 4 17622157971364819080
21015797 1 9655568625867858918
5943 1 13485114874618043416
> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
1.4
1.4
0.66
0.57
0.04
-0.01
-0.04
0.09
-0.57
0.09
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
133.497
> <PUBCHEM_SHAPE_VOLUME>
59.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$