63092
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6713   -2.7369    0.1264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.7371   -0.1286 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    0.1295    2.6964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.1281   -2.6945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.0002    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0000   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.0003   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.2067    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.2066   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -0.0575   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.0571    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.2067    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.2065   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.0571    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.0575   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.0003    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -0.0003    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.1021   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.1022    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191   -2.1463    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    2.1460   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.0001    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000F67400000001

> <PUBCHEM_MMFF94_ENERGY>
44.8671

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272362092670342577
11582403 64 16476493329648858872
11640471 11 17313966193712947084
12236239 1 17603585226943105888
12633257 1 18127948966770812984
13083527 12 17190914560064614319
13140716 1 18265897046356968833
13538477 17 17895477028365748210
13544592 145 17775577420129562655
13581323 91 18334565828739470602
13760787 19 17022913392719504699
14022347 108 18409459093261677521
14115302 16 17821442482345602763
14993402 34 18261121780930800933
15219456 202 17418088832213570560
15342168 16 16342557634839345520
15375462 175 18409737235386016394
15375462 189 17676488379914563433
15669948 3 18188495786230619254
16752209 62 18335140852072970157
16945 1 18409730664434070151
18186145 218 17917999334544403841
19049666 15 17702387251905626240
19422 9 17240481429086985091
19784866 34 16154852317175875020
200 152 16370997490870659817
20028762 73 18056484083317631319
20279233 1 17775004604541303566
20510252 161 18342738473089349729
20559304 39 18113894936272573128
20600515 1 18340758347005026377
20645476 183 17458920347805399887
20645477 70 15068616076439070050
21486144 27 17060331955065918408
22112679 90 17967810557194211484
2255824 54 16298104272760049146
23048698 100 16805327686281295949
23366157 5 17608647542198470613
23402539 116 18342726434321950999
23419403 2 16832564951955450021
23493267 7 17896060834727929163
23526113 38 17488758782986189206
23557571 272 18273215279144367448
23559900 14 18343589546966004822
23598291 2 17168993274988083092
2748010 2 18048877687386737791
31174 14 16630528406166937780
3286 77 16773807956420052164
350125 39 17761781659036935601
4072396 5 18188478100282956835
4340502 62 15697989786621460967
43471831 8 18263358101746161571
45790113 50 15936404511848662743
465052 167 17677061234853957819
474 4 14763764464920875378
537710 114 18113621183715697325
6049 1 17632301120855617296
633830 44 17917990547342282321
69090 78 17418368112931745015
77492 1 17603303756329927814
81228 2 18270411498649836697
8272917 22 16298385721492280035

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
7.85
1.9
1.87
3.98
0
0
0
0
1.35
0
-3.98
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.585

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$