11428
-OEChem-10012103333D
18 17 0 0 0 0 0 0 0999 V2000
-0.0245 1.3591 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 0.0249 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -0.7027 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -0.6903 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -0.0004 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 0.0095 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 0.0808 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 -0.7584 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 -1.7304 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 -0.7390 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -1.7208 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4087 -0.5741 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 1.0008 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 0.0921 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 -0.5545 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 0.0854 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 1.0181 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 1.3142 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11428
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
2 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
6
> <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>
00002CA400000001
> <PUBCHEM_MMFF94_ENERGY>
1.2502
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9007059067008502555
14390081 3 18408320007868656556
16714656 1 18343867705711056502
20096714 4 18339359798400163115
23552423 10 18117565024292150822
29004967 10 18411141350373626330
5460574 1 10159700196271709391
> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.42
1
0.65
0.04
0.2
-0.01
-0.19
-0.33
-0.01
0.1
0
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
201.471
> <PUBCHEM_SHAPE_VOLUME>
79.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$