68152
-OEChem-09232116023D
12 11 0 0 0 0 0 0 0999 V2000
-1.8431 0.3169 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 -0.5663 -0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 1.2542 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -0.8839 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -0.1794 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8804 0.0585 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -1.2985 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 -1.6998 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 0.6619 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -0.8794 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 0.7537 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 0.0542 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
68152
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
8
5
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.4
12 0.5
2 -0.65
3 -0.57
4 0.06
5 0.28
6 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion
> <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>
00010A3800000001
> <PUBCHEM_MMFF94_ENERGY>
2.5022
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43
> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11458717148156153066
16714656 1 17386303059182671351
20096714 4 18334289890086367681
21040471 1 17603854586059765131
24536 1 18130224964298335403
29004967 10 18202293480543747802
5943 1 14492981229114141370
> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.28
1
0.81
0.23
0.08
0.05
0.05
0.45
-0.14
-0.11
0.11
0.03
0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
190.8
> <PUBCHEM_SHAPE_VOLUME>
68.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$