88705
-OEChem-10221923563D
23 23 0 0 0 0 0 0 0999 V2000
-1.0659 -1.1334 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -0.0713 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 1.1809 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 -1.1874 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 1.2773 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 0.1008 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -0.2056 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 2.4315 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -2.5595 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1086 0.1666 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 2.2416 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 0.6362 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 -1.0897 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9609 -0.2725 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 2.5556 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 3.3190 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 2.4202 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -2.6870 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.3173 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -2.7604 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -0.8369 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 0.6894 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 0.6926 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
88705
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
11 0.15
2 -0.14
3 -0.14
4 0.17
5 -0.15
6 0.17
7 0.14
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 5 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
00015A8100000001
> <PUBCHEM_MMFF94_ENERGY>
26.0167
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10059902112875384720
13380535 76 18052812847544135844
161256 15 18053667971258966238
16945 1 18410855443111842405
18185500 45 18339923693040726207
193761 8 17834113426369534278
21040471 1 18050567653168677185
23402655 69 18123170339688648533
23552423 10 18411417332398258807
241688 4 17834117441926534105
2748010 2 18192997251385467375
29004967 10 18335708182760969731
5084963 1 18130787897013839121
> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.14
2.45
0.61
1.63
0.11
0
-0.06
0
-1.23
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
411.335
> <PUBCHEM_SHAPE_VOLUME>
118.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$