82757
-OEChem-12282221363D
20 20 0 0 0 0 0 0 0999 V2000
0.7467 0.7334 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -1.3644 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1047 -0.4288 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 1.0448 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -0.3329 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 0.3828 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -1.5103 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 -0.9862 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 0.9727 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 1.4887 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 1.5833 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 1.5886 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -2.5502 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -1.5398 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 0.4422 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 1.9798 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 0.4460 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 1.1138 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 2.1161 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 2.1148 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 5 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
82757
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
5
9
15
6
14
8
16
10
2
11
4
12
3
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.18
13 0.15
14 0.15
2 -0.57
3 0.05
4 0.06
5 0.59
6 -0.04
7 -0.15
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 1 3 6 7 8 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>
2
> <PUBCHEM_CONFORMER_ID>
0001434500000001
> <PUBCHEM_MMFF94_ENERGY>
8.4341
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18341613745449609077
12932764 1 17531240617436661623
13380535 21 18339093639166196615
13380535 76 18410570686727655939
14325111 11 18410856576840803232
14390081 3 18412825802192686241
14897335 6 18411693288173227933
15775835 57 18412548725257315885
16945 1 18266741272869512578
170605 34 18334576836714347873
19973954 147 18410858758663181544
21040471 1 18338799043401961318
23402655 69 18270952454550378485
23552423 10 18407760322122217046
2748010 2 18410580603812300350
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.95
1.62
0.6
2.13
0.07
0
-2.12
0
-0.43
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
397.982
> <PUBCHEM_SHAPE_VOLUME>
114.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$