70812
  -OEChem-10111915023D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0000    0.7076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.7076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.6957   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.6958    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -0.6960   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.6959    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    1.3943   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.3945    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249   -1.3945   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.4640    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.4642   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -1.4636    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.4641    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.4830    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    2.4832    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -2.4832   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -2.4831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    1.2330    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    1.2323   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    2.5456   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    1.2326    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391    2.5459    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.2334   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.2329    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -2.5453   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.2316   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -1.2330    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.2326   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  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
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70812

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.14
12 0.14
13 0.14
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 5 7 9 rings
6 1 2 4 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001149C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.8646

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340476790476697291
10608611 8 18410853265400256800
10967382 1 18266178516215837444
11132069 177 18411412882580109576
11471102 20 18410851036401706253
11769659 78 18410570686616775682
11806522 49 18265611168469424551
12032990 46 18410579487004875619
13140716 1 18410575041713406361
13296908 3 18410575084663234822
14144814 61 18410856576819658898
14325111 11 18410856568229906048
14576447 43 17840856688344444583
15196674 1 18410575084663078916
15219456 202 18411700988870170080
15442244 35 18338798905751881456
15536298 74 18342176670065710724
15775835 57 18410579482709862848
16945 1 18410856559639789574
17804303 29 18340209592150353862
18186145 218 17967529047594057286
19422 9 18410578387493020486
200 152 18131340939142418463
20201158 50 18269554953116039446
20510252 161 18343587364874835097
20645477 70 18342173336770591583
21267235 1 18410864260516657986
21501502 16 18410856563934756869
21501925 9 18410000049115006434
221490 88 18409175415294161882
2334 1 18410855494487900167
23402539 116 18271232825066080374
23402655 69 18342164537115844637
23463225 33 18408885114143417862
23552423 10 18333450958229542102
23559900 14 18342172207943200642
2748010 2 18410856563934757031
3312278 4 18413673525752744689
335352 9 18266459793508008382
5104073 3 18410573985151452112
528886 8 18411131398992280833
53812653 166 18271802484196560296
57096353 35 18338516464127967838
63268167 104 18412830187359499064
69090 78 18341044130218582397
7364860 26 18343021091006830510
8809292 202 18334019358586444867
9709674 26 18410296942713391454

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
6.68
1.99
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.108

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$