5324797
-OEChem-10012102283D
16 16 0 0 0 0 0 0 0999 V2000
0.1836 1.7543 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 0.7952 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -0.8098 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 -0.2282 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 0.1396 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 1.1507 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7968 -0.1241 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -1.1114 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -1.5663 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 1.8143 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8155 -1.9297 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 -0.5676 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0961 -1.5448 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9903 -2.0843 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -2.0848 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -1.5507 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5324797
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.15
2 -0.57
3 -0.57
4 0.05
5 0.29
6 -0.11
7 0.59
8 0.18
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 3 4 5 6 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>
00513FFD00000001
> <PUBCHEM_MMFF94_ENERGY>
9.8223
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340755014204947474
12897270 3 18121498222308189119
12932764 1 17631735009610664973
14128692 85 18409454695505219340
14325111 11 18410574015247942176
16945 1 18266740190479660260
193761 8 14519464358243869637
19973954 147 18337673130388800657
20653091 64 18262516013019314520
21040471 1 18122343738070590180
23552423 10 18260831535324883934
2748010 2 18410853304080992092
29004967 10 18411419544111276432
5084963 1 18271246135275206123
> <PUBCHEM_SHAPE_MULTIPOLES>
178.21
3.97
1.72
0.61
0.32
0.24
0
-1.45
0
-0.06
0
-0.03
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
349.625
> <PUBCHEM_SHAPE_VOLUME>
109.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$