83887
-OEChem-09032121183D
16 15 0 1 0 0 0 0 0999 V2000
1.5137 -1.5919 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 0.1004 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 -0.5767 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 -0.8795 -0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 1.7493 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 0.6595 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6584 1.0848 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -0.5349 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -0.0111 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 0.4133 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 1.9597 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 1.3537 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 2.5816 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 1.5018 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8728 -2.3640 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -0.5980 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
83887
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
6
2
11
10
4
5
3
7
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
000147AF00000001
> <PUBCHEM_MMFF94_ENERGY>
7.3555
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713
> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12954472541618673468
18185500 45 18270955851373299415
21040471 1 17977387466607265516
21922407 69 18130784620106792481
23552333 60 18410015454930660113
23552449 11 18114453509322016857
24536 1 18341323440183655167
29004967 10 17603304886006858753
5084963 1 17988085470048142179
> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
2.9
1.45
1
1.35
0.23
-0.19
-0.34
-0.37
-0.79
0.27
-0.02
-0.23
-0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
299.177
> <PUBCHEM_SHAPE_VOLUME>
95.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$