138733
-OEChem-10061901403D
15 15 0 0 0 0 0 0 0999 V2000
-1.1060 0.1247 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -1.1626 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.1611 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 0.9787 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -1.1497 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4991 0.4981 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 0.5496 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 2.0539 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 -2.0224 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 0.5705 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 1.4613 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 -0.2646 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 1.6355 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 0.0978 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 0.2113 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
138733
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 0.05
4 -0.3
5 0.04
6 0.26
7 0.18
8 0.15
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 5 cation
5 1 2 3 4 5 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>
00021DED00000001
> <PUBCHEM_MMFF94_ENERGY>
3.8922
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408888464096725932
20096714 4 18411419526804800064
21040471 1 18410573998068014532
23552423 10 18260831544373975342
29004967 10 17968386666758642201
5460574 1 9223234043908694305
> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.93
1.19
0.59
0.05
0.25
0
-0.83
0
0.04
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
270.346
> <PUBCHEM_SHAPE_VOLUME>
82.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$