6562
-OEChem-10201915423D
11 10 0 0 0 0 0 0 0999 V2000
1.8659 -0.0517 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.0248 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 0.6223 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 -1.8871 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -1.7854 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 -1.8870 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 1.7248 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 0.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 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
4 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>
6562
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
11 0.15
2 -0.12
3 0.14
4 0.5
5 -0.3
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 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>
000019A200000001
> <PUBCHEM_MMFF94_ENERGY>
2.3438
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221307703831869507
16714656 1 18334585611416994636
20096714 4 18409448046595411489
21015797 1 9652816522593984533
21040471 1 18338517443401746145
29004967 10 9871166372143426341
5943 1 12890891288851164871
> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.92
1.29
0.6
0.58
0.47
0
-0.37
0
-0.44
0
-0.04
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
173.417
> <PUBCHEM_SHAPE_VOLUME>
63.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$