18922
-OEChem-12282220173D
13 13 0 0 0 0 0 0 0999 V2000
0.3318 1.1862 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 0.0534 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -0.0216 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -0.0297 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -1.2193 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -1.1196 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 1.1506 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 0.9901 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 -0.5373 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.5424 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -2.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 -2.0072 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 2.1066 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 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 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18922
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
11 0.15
12 0.15
13 0.15
2 -0.62
3 0.17
4 0.14
5 -0.15
6 0.16
7 0.47
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 1 2 7 cation
6 1 2 3 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
000049EA00000001
> <PUBCHEM_MMFF94_ENERGY>
14.9113
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410860957892055062
20096714 4 18266460910199563378
21040471 1 18266459802140250980
23552423 10 18260554385776243054
29004967 10 18335710463267395074
> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.38
1.38
0.59
1.03
0.01
0
-0.04
0
-0.34
0
0.02
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
272.673
> <PUBCHEM_SHAPE_VOLUME>
75.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$