10822
-OEChem-12282220473D
17 17 0 0 0 0 0 0 0999 V2000
2.1921 -0.0001 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0211 0.0002 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 0.0001 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -0.0001 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 1.2027 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -1.2025 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4915 1.1487 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 -1.1489 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2862 0.8741 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2862 -0.8734 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -0.8859 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 0.0000 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 0.8852 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 2.1588 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 -2.1586 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 2.0585 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -2.0588 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10822
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
5 -0.15
6 -0.15
7 0.16
8 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 3 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00002A4600000001
> <PUBCHEM_MMFF94_ENERGY>
15.6962
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822009847836523625
20096714 4 18340762762225696444
21040471 1 18194960970641965908
23552423 10 17972041331872296518
29004967 10 18260548900691179169
5084963 1 18270389607211571469
> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.27
1.32
0.74
1.75
0
-0.01
0
-0.62
-0.58
0.02
0.27
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
322.577
> <PUBCHEM_SHAPE_VOLUME>
92.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$