650
-OEChem-09032120403D
12 11 0 0 0 0 0 0 0999 V2000
1.3283 1.1606 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 1.1605 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.0780 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 0.0779 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4750 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 -1.8043 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -1.0595 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 -1.8044 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 -1.0597 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
650
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.51
4 0.51
5 0.06
6 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0000028A00000001
> <PUBCHEM_MMFF94_ENERGY>
4.322
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.157
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343648761891
16714656 1 17762063142376734094
20096714 4 18337956671023143673
21015797 1 9295025556074541761
21040471 1 18122626050360006853
24536 1 18338502097462381607
29004967 10 17974011944461426651
> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.06
1.49
0.58
0
0.08
0
0.3
0
0
0
0
0.04
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
204.775
> <PUBCHEM_SHAPE_VOLUME>
71.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$