10686
-OEChem-10201915563D
21 21 0 0 0 0 0 0 0999 V2000
0.0001 -0.7581 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 -0.0605 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 1.3341 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -2.2539 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5151 -0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 1.8931 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 1.8937 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -2.6715 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -2.6718 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -2.6271 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 3.1178 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 -0.0974 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 -1.2804 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -1.5216 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -1.2795 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 -1.5209 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -0.0964 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 5 2 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 7 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10686
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.15
15 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
000029BE00000001
> <PUBCHEM_MMFF94_ENERGY>
25.1206
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11040611483547590577
16945 1 18410575084663169863
18185500 45 18266457607464632303
193761 8 17689997838687750507
21040471 1 17906171003175014405
23552423 10 17973454204345682670
241688 4 18410856529580527457
2748010 2 18410006645752334237
29004967 10 18263364857412771737
5084963 1 18202565081169001522
> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.67
2.24
0.62
0
0.03
0
-0.69
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
380.415
> <PUBCHEM_SHAPE_VOLUME>
104.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$