1196
-OEChem-03112022583D
15 15 0 1 0 0 0 0 0999 V2000
-2.1743 1.0375 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 -1.1135 0.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -1.1200 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7205 1.1965 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 0.1438 -0.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1436 0.6951 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -0.7637 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -0.0757 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 1.2427 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 2.1992 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 0.3728 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 0.8991 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 1.0615 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -1.4896 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 0.9131 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1196
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
14 0.06
15 0.5
2 -0.57
3 -0.7
5 0.31
6 0.06
7 0.33
8 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 8 anion
5 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000004AC00000001
> <PUBCHEM_MMFF94_ENERGY>
9.8164
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.436
> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18201153364316130948
21040471 1 18341609390690394012
23552423 10 18187088338606766054
24536 1 18260818341174872637
29004967 10 18412265034298708402
5084963 1 17916587698937261328
> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.9
1.29
0.67
0.42
0.01
0.01
0.13
-0.26
-0.03
-0.06
0.01
-0.02
0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
299.378
> <PUBCHEM_SHAPE_VOLUME>
87.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$