186632
-OEChem-12282220163D
11 11 0 1 0 0 0 0 0999 V2000
0.8577 -0.7404 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.0046 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9357 0.7147 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 0.0211 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 -0.0478 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6705 1.1497 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 1.1883 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -1.1219 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 0.9039 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -0.8660 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 0.0407 1.3109 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
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
186632
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.04
3 -0.04
4 0.09
5 0.1
6 0.1
7 0.1
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
4
> <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>
0002D90800000001
> <PUBCHEM_MMFF94_ENERGY>
6.4113
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447342333602321186
20096714 4 18059576965557877465
21015797 1 8716346036630014950
5943 1 15944846871406368956
> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
1.63
0.84
0.68
0.53
0
-0.03
-0.1
0.18
-0.2
0.03
0.04
-0.01
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
136.887
> <PUBCHEM_SHAPE_VOLUME>
52.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$