123991
-OEChem-03122000273D
11 10 0 0 0 0 0 0 0999 V2000
-1.2549 -1.2013 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 1.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -1.1748 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 0.0336 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 0.0576 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 1.2226 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 -1.2167 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 -2.0285 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 1.2794 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 2.1661 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2359 -1.2057 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
123991
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.15
11 0.5
2 -0.57
3 -0.9
4 0.11
5 0.71
6 -0.3
7 0.4
8 0.4
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 5 anion
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0001E45700000001
> <PUBCHEM_MMFF94_ENERGY>
12.5339
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222355534318496386
16714656 1 17762626092372314470
20096714 4 18410577253627085009
21015797 1 9222971264903413700
21040471 1 18338516343900830273
24536 1 18338220639670860356
29004967 10 17901392508550501827
5943 1 16747836585797588712
> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.92
1.4
0.57
0.05
0.1
0
-0.14
0
-0.1
0
-0.03
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
200.955
> <PUBCHEM_SHAPE_VOLUME>
66.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$