15557007
-OEChem-12282220573D
21 21 0 0 0 0 0 0 0999 V2000
-0.6366 0.0986 -0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 1.4147 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 0.1703 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 -1.0997 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4242 -1.0367 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 1.3790 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -1.5847 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -1.5146 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0424 2.1732 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 -0.8695 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -1.8756 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1023 -0.8034 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -1.8589 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 1.6086 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -1.8196 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -2.4878 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -0.8238 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -1.7836 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -2.3939 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.7320 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 3.2525 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15557007
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
7
5
6
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
14 0.15
2 -0.57
21 0.15
3 0.01
4 0.26
5 0.18
6 -0.3
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
3 1 2 3 cation
5 1 2 3 6 9 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>
00ED618F00000002
> <PUBCHEM_MMFF94_ENERGY>
1.2877
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17836080070652015114
161256 15 18338802328577104725
20711978 78 18197772413342387447
20871998 22 18411986887663721890
21040471 1 17546717158610083842
23552423 10 18260551091404074982
2748010 2 18339348730021528116
29004967 10 17973153221569088635
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.56
2.38
0.81
1.37
0.35
-0.01
-1.44
-0.23
-1.09
0.19
0.04
-0.16
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
347.496
> <PUBCHEM_SHAPE_VOLUME>
107
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$