6213
-OEChem-09032120563D
11 10 0 0 0 0 0 0 0999 V2000
0.0000 -0.1567 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.8716 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8687 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 0.9487 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 0.9484 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 0.3486 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.5678 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.5660 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 1.5677 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 0.3482 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 1.5657 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6213
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.09
2 -0.65
3 -0.65
4 0.11
5 0.11
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
5
> <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>
0000184500000001
> <PUBCHEM_MMFF94_ENERGY>
4.8984
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.166
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9187342685785400928
20096714 4 18410849945432767520
21015797 1 17835756938307049829
5943 1 17401704953508010336
> <PUBCHEM_SHAPE_MULTIPOLES>
95.01
1.43
1.22
1.09
0
0.07
0
0.74
0
0
0
0
-0.45
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
154.289
> <PUBCHEM_SHAPE_VOLUME>
67.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$