12341010
-OEChem-12282221153D
19 20 0 0 0 0 0 0 0999 V2000
-1.0495 -1.0984 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -1.0111 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 1.1502 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 1.2525 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -1.4261 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 2.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 1.8189 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 2.3137 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -2.5068 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -0.4922 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -0.4922 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 -1.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 9 2 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12341010
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 3 4 8 9 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
00BC4F1200000001
> <PUBCHEM_MMFF94_ENERGY>
30.3988
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127043821635273
11206711 2 18335703797478203909
11471102 20 18410288134083107453
12032990 46 18410581699007952619
12897270 3 18409729560242470261
12932764 1 17346589785708516077
14128692 85 18412268311195315820
14325111 11 18410856551076495073
16945 1 18410575123365348292
17844478 74 18113626694185033817
193761 8 17834394523373324615
19973954 147 18339362955027227764
20201158 50 18335419084233373155
21040471 1 18410855490551732932
21501502 16 18338238158863676728
23402655 69 18267848516377743725
23463225 33 18408886226255117380
23552423 10 18261115136310393094
23559900 14 17406273227772134022
241688 4 18263363598871510864
2748010 2 18338796697869757021
369184 2 18412824659757674817
5084963 1 18342175557252592768
528886 8 18339637957472321290
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.34
1.66
0.6
1.12
0.19
0
-0.87
0
-0.09
0
0.01
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
473.558
> <PUBCHEM_SHAPE_VOLUME>
116.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$