1068
-OEChem-09032120243D
9 8 0 0 0 0 0 0 0999 V2000
0.0000 -0.7864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 1.0212 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -0.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 1.0214 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 1.0213 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 1.0214 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -0.1541 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1068
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
2 0.23
3 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 2 3 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
3
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000042C00000001
> <PUBCHEM_MMFF94_ENERGY>
3.231
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934782853
21015797 1 18264205983728866390
5943 1 10762523569386019106
> <PUBCHEM_SHAPE_MULTIPOLES>
65.59
1.82
0.97
0.64
0
0.16
0
-0.5
0
0
0
0
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
88.944
> <PUBCHEM_SHAPE_VOLUME>
53
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$