440162
-OEChem-10101913173D
15 15 0 1 0 0 0 0 0999 V2000
-2.1751 1.0357 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -1.1153 -0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -1.1177 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 1.1997 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 0.1492 0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1432 0.6910 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 -0.7667 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -0.0760 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 2.2020 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3713 1.2505 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 0.3778 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 1.0549 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 0.8922 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -1.4962 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 0.9083 -0.1781 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>
440162
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <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>
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>
0006B76200000001
> <PUBCHEM_MMFF94_ENERGY>
9.8895
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.437
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18267018547410328055
18185500 45 18411417280526315802
20096714 4 18407763637752268248
21040471 1 18335706108460616120
23552423 10 18335423452220420382
24536 1 17749392619280429905
29004967 10 18040725735752123360
5084963 1 17168982455606592718
> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.89
1.29
0.68
0.41
0.01
-0.01
0.13
0.26
-0.03
0.06
0.01
-0.02
-0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
299.469
> <PUBCHEM_SHAPE_VOLUME>
87.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$