20578084
-OEChem-12282220493D
19 19 0 0 0 0 0 0 0999 V2000
0.3062 1.2049 -0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3063 -1.2049 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 0.0001 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 0.0000 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 0.0001 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -0.0001 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0295 1.1679 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 -1.1678 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2261 -0.0002 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 -0.8789 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 0.8791 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9069 0.8853 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 0.0000 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -0.8856 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 2.1406 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 -2.1405 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -0.0015 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 -0.8804 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 0.8814 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20578084
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.48
5 -0.14
7 0.16
8 0.16
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 1 2 4 cation
6 1 2 4 5 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0139FF2400000001
> <PUBCHEM_MMFF94_ENERGY>
15.2201
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411416232549027481
11062470 55 16917351437341455849
14325111 11 18411984641395390788
15310529 11 16660363705346276708
16945 1 18410579491452492533
20645464 45 17917988386941837106
21040471 1 18339088085625647070
23235685 24 18412545405247310269
23402655 69 18195793082814029589
23552423 10 17826800540025836396
2748010 2 18050012099391279701
29004967 10 18334587832004627465
369184 2 18412535514153879450
5084963 1 18270691869819451748
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.37
1.18
0.73
0.68
0
0.06
0
0.95
-0.25
-0.06
0.29
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
352.82
> <PUBCHEM_SHAPE_VOLUME>
103.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$