8030
-OEChem-10042217273D
9 9 0 0 0 0 0 0 0999 V2000
1.4640 -0.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -0.7116 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2713 -1.2300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 1.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -1.3252 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 2.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -2.2715 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8030
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.15
3 -0.15
4 -0.11
5 -0.11
6 0.15
7 0.15
8 0.15
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
5
> <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>
00001F5E00000001
> <PUBCHEM_MMFF94_ENERGY>
2.7476
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294472501820735458
16714656 1 18410587183960459316
20096714 4 17690845557884035856
21015797 1 9222068565841146375
21040471 1 18194402186601229728
5943 1 15542629514796457001
> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
1.54
1.41
0.63
0.26
0
0
0
0
-0.05
0
0.02
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
202.346
> <PUBCHEM_SHAPE_VOLUME>
68.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$