9261
-OEChem-10042217583D
10 10 0 0 0 0 0 0 0999 V2000
1.4024 -0.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 0.0008 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 -1.1430 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 1.1438 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -2.0635 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 2.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 2.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9261
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.15
2 -0.62
3 0.16
4 0.16
5 0.16
6 0.16
7 0.15
8 0.15
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
6
> <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>
0000242D00000001
> <PUBCHEM_MMFF94_ENERGY>
14.9403
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227
> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18411140268025887425
21015797 1 9294416430927708195
21040471 1 18338517434854055045
> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
1.54
1.47
0.59
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
231.003
> <PUBCHEM_SHAPE_VOLUME>
64.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$