7363
-OEChem-09042105003D
13 13 0 0 0 0 0 0 0999 V2000
2.8038 -0.3676 -0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 1.1172 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 0.1083 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4874 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -1.0937 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -0.8047 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 0.5532 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 1.5649 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 0.2392 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -2.0596 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -1.4991 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 1.2345 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -1.6121 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7363
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
10 0.15
11 0.15
12 0.15
13 0.18
2 -0.28
3 -0.04
4 0.41
5 -0.15
6 -0.15
7 -0.01
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00001CC300000001
> <PUBCHEM_MMFF94_ENERGY>
2.0593
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 12107783025581786286
16714656 1 18334859415444828031
21040471 1 18191291707040233769
23552423 10 18259985993925002410
29004967 10 16988844990520126018
369184 2 12031788028796470150
> <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.36
1.11
0.75
2.01
0.06
0.01
0.29
0.68
-0.28
-0.01
0.19
0.01
0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
277.582
> <PUBCHEM_SHAPE_VOLUME>
88.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$