8063
-OEChem-09042103303D
16 15 0 0 0 0 0 0 0999 V2000
2.3182 0.9119 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4055 0.1653 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 -0.4732 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -0.8920 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 0.5787 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 -0.2907 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 0.7739 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2889 0.8479 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 -1.0943 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 -1.1318 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 -1.5076 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 -1.5503 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 0.0998 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 1.2326 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 1.1995 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 -1.0243 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8063
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
18
23
3
19
2
14
25
20
7
17
15
12
22
6
8
11
9
16
4
13
10
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
4 0.06
6 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe
> <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>
00001F7F00000001
> <PUBCHEM_MMFF94_ENERGY>
-1.8881
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18413386540412029985
16714656 1 17489587865933988703
20096714 4 18411418449063388370
21040471 1 18338797926515376490
29004967 10 9511462225474516766
5460574 1 9223229650399717643
> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
4.16
0.96
0.6
1.04
0
0
0.98
0.03
-0.19
0
0.04
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
202.816
> <PUBCHEM_SHAPE_VOLUME>
78.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$