11335
-OEChem-09042104203D
19 19 0 0 0 0 0 0 0999 V2000
0.0007 -2.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.0743 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 -0.0737 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -0.7715 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 1.3206 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 1.3212 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.0183 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 -0.8031 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 -0.8019 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 1.8793 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 1.8802 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.1044 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -1.4260 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 -1.4268 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 -0.1111 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5947 -1.4346 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.4272 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -0.1147 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -2.4892 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 19 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11335
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
19 0.45
2 -0.14
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 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>
00002C4700000001
> <PUBCHEM_MMFF94_ENERGY>
22.9416
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16043904588440709205
16945 1 18410855455833233475
18185500 45 18266458711260651877
21040471 1 17906453581963607877
23552423 10 18045230340623672886
241688 4 18410573955086959745
2748010 2 18410288116428815877
29004967 10 18263364857412784729
5084963 1 18202283606192251898
> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.72
2.06
0.61
0
0.26
0
-0.87
0
0
0
0
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
371.201
> <PUBCHEM_SHAPE_VOLUME>
104.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$