19877
-OEChem-10091909293D
14 14 0 0 0 0 0 0 0999 V2000
-1.5693 2.1664 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0485 -0.6910 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 1.9307 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 -0.4103 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.4460 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 0.6812 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 -1.6798 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -0.5526 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -1.7331 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -2.7034 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 2.6435 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 0.5211 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
19877
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.18
3 -0.53
4 -0.53
5 0.08
6 0.08
7 0.18
8 -0.15
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
1 4 donor
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
8
> <PUBCHEM_CONFORMER_ID>
00004DA500000001
> <PUBCHEM_MMFF94_ENERGY>
21.2888
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409451349593911749
12423570 1 17317309945806394701
16945 1 18410575093300785095
18185500 45 18122343480182505467
193761 8 17906171746172786051
21040471 1 17978510836572349988
23402655 69 18195790892253900237
23552423 10 18045228145668654710
241688 4 18050570633881190730
2748010 2 18124033425254330679
5084963 1 18130788962186899043
66348 1 18338231553362166061
> <PUBCHEM_SHAPE_MULTIPOLES>
197.8
3.26
2.24
0.61
0.43
0.72
0
-0.33
0
0.41
0
0.06
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
398.466
> <PUBCHEM_SHAPE_VOLUME>
118
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$