342
-OEChem-09032120153D
16 16 0 0 0 0 0 0 0999 V2000
2.3679 -1.0991 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 -0.3077 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -1.0422 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 -0.3826 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -1.0126 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0682 1.7462 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 1.0116 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 -2.1292 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 1.6700 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -1.9685 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 -1.2032 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -0.4176 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 2.8317 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 1.5375 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -0.4826 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
342
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
14 0.15
15 0.15
16 0.45
2 -0.14
3 -0.15
4 -0.15
5 0.08
6 0.14
7 -0.15
8 -0.15
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 7 8 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>
9
> <PUBCHEM_CONFORMER_ID>
0000015600000001
> <PUBCHEM_MMFF94_ENERGY>
17.8294
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18197777919316283503
21040471 1 17113819051013878053
23552423 10 18188215307981544910
241688 4 18409166571639826153
2748010 2 18410569582831305765
29004967 10 18263363766543683145
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.71
1.69
0.6
0.66
0.44
0
-1.11
0
-0.29
0
0.03
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
327.629
> <PUBCHEM_SHAPE_VOLUME>
92.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$