91635
  -OEChem-09292107213D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.1757   -2.7126    0.1424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.7121    0.1422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    2.7192    0.0436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -2.7191    0.0416 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.0012   -2.5545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    0.0000   -0.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0002    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.0001    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.2079    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.2081    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    0.0007   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.0009    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.2079    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -1.2081    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.0002    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    0.0009   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.0013    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -0.0002    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -0.0015    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.0016   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -0.0022    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -0.0002    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91635

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 0.18
15 0.18
16 -0.15
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
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000165F300000001

> <PUBCHEM_MMFF94_ENERGY>
56.2746

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410857672516347786
11471102 20 18409730668708061888
12236239 1 17703791418596256971
12553582 1 18412823556568290678
13140716 1 18266456697580334546
13538477 17 17274811489547305407
14178342 30 18054498381773907384
14790565 3 18338816584186451240
15219456 202 18040434403999509017
15309172 13 18408889563603105011
16945 1 18410854365491724120
1813 80 17914908534708772518
18175812 5 17749112222620052887
18186145 218 18341894116693649204
18219364 16 18261668272179120993
19049666 15 17677600965485981269
19422 9 17917991681113382895
19784866 34 18196371644266715496
200 152 18271801316086346043
204376 136 18193277614235063520
20600515 1 16081368605143850757
20645476 183 17917988408480172519
20645477 70 18336819797659788119
21041028 32 18196939863965128392
21061003 4 18263370183283137827
21486144 27 18262235633132605100
21501502 16 18122062271815650458
21639500 275 18339632438376100732
22112679 90 17418085542363846557
2255824 54 18342461434971877206
23175994 123 18260553294369136301
2334 1 17978228593413574482
23402539 116 18272082790962868940
23493267 7 17168133512413472664
23526113 38 17969205759786987483
23557571 272 16950000322816150389
23559900 14 16443620203952557298
23598291 2 17917706954619686565
238 59 17829285294607665359
25 1 18337668723678476012
2748010 2 18122900924631243142
3286 77 18261116227401209647
350125 39 17544764881073135144
474 4 18128528452480588392
633830 44 18129680680262518661
77492 1 17703790323342666689
81228 2 16534512174281201530
8272917 22 18341903939858790027
90525 40 17560799897044256663

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
6.89
2.68
1.36
0.22
0
-0.69
0
0.6
-2.8
0.2
1.56
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.739

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$