7519
-OEChem-09042105443D
16 16 0 0 0 0 0 0 0999 V2000
1.8925 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 -0.3011 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.0370 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -1.3114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 1.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 -0.9836 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 0.3545 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 0.4610 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 1.8709 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 2.4064 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -1.7702 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 0.6096 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 1.0652 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 1.0653 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8267 0.0241 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7519
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
2 0.08
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.28
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00001D5F00000001
> <PUBCHEM_MMFF94_ENERGY>
27.5762
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339350989290390040
14390081 3 18343298176115741984
16714656 1 18411420613420911495
18185500 45 18335420209356386703
21040471 1 18194401095726892389
23552423 10 18261115132237342158
29004967 10 18335708277097366890
369184 2 16153422861438177752
5084963 1 18271804562596357706
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.2
1.42
0.6
1.88
0.05
0
0.19
0
-0.43
0
-0.02
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
324.483
> <PUBCHEM_SHAPE_VOLUME>
92.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$