702
-OEChem-12262015123D
9 8 0 0 0 0 0 0 0999 V2000
-1.1712 0.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 -1.2120 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -1.1938 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -0.3720 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 0.9307 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 0.9052 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 0.8364 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
702
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
9 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
3
> <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>
000002BE00000001
> <PUBCHEM_MMFF94_ENERGY>
-1.3096
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563987595332
21015797 1 18192151726869919494
> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.48
0.75
0.58
0.08
0.07
0
-0.26
0
-0.01
0
0.04
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
84.621
> <PUBCHEM_SHAPE_VOLUME>
41.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$