14081
-OEChem-12282220533D
18 18 0 0 0 0 0 0 0999 V2000
-0.6408 0.6661 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 1.0693 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -0.6895 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -0.0807 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -1.2092 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 -1.3526 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 1.6569 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 -0.0603 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 -2.2540 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 -1.0774 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -2.4421 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -1.0762 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 2.6578 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 1.5209 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 1.5178 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 0.4549 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -1.0744 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 0.4571 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 5 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
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
14081
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
2 -0.71
3 -0.33
4 0.11
5 -0.15
6 0.18
7 0.26
8 0.18
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
0000370100000001
> <PUBCHEM_MMFF94_ENERGY>
6.2878
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340772640655985854
21040471 1 18194683657309281892
23552423 10 18260554377175791406
29004967 10 18192715772019149315
5084963 1 18201442518673287498
> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.04
1.62
0.6
1.26
0.25
0
-0.14
0
-1.04
0
0
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
311.01
> <PUBCHEM_SHAPE_VOLUME>
94.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$