643792
-OEChem-09042106113D
12 11 0 0 0 0 0 0 0999 V2000
2.0661 0.4185 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -1.2926 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 0.6918 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0239 -0.6363 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 0.9207 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -0.1020 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 1.5044 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -1.1564 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -0.4860 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -1.2718 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 1.9200 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -0.2723 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 6 2 0 0 0 0
3 4 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
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
643792
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
12 0.5
2 -0.57
3 -0.29
4 0.14
5 -0.14
6 0.71
7 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
3 1 2 6 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
6
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0009D2D000000002
> <PUBCHEM_MMFF94_ENERGY>
10.641
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447929451616233461
16714656 1 18338804532132730484
20096714 4 18059849558710921008
21040471 1 18046067047328703957
24536 1 18197486333960229721
29004967 10 18408329895052060193
5460574 1 9799696999588343457
> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.49
1.15
0.64
0.11
0.14
0
0.16
0.37
0.09
-0.08
0.02
-0.01
0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
205.305
> <PUBCHEM_SHAPE_VOLUME>
70.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$