63070
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1489    2.7183    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -2.7182    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.0025    2.7399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.0018   -2.7411 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -2.6651   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    2.6658    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3166   -0.0001   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -0.0001   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.2079    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -1.2080   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.0011    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.0009   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -1.2078   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.2081    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -0.0010    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    0.0010   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.0001    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    0.0004    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890   -0.0018    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0017   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    0.0001    0.0026 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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  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  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.18
14 0.18
15 -0.15
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>
0000F65E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5035

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18340770450423085931
10967382 1 18410856585831638468
11582403 64 16669307197251292381
11640471 11 17774736362306331552
11725454 13 17027360938475435981
12236239 1 17703791418374710795
12423570 1 12469172671867390856
12491281 212 16701200683967415744
12553582 1 18196375823364885542
13009979 54 17560803190968206822
13140716 1 18266454498667848720
13538477 17 17274813688375375663
14787075 74 17484526994384605339
14817 1 16081930493565045106
15219456 202 18040151837911272541
15309172 13 18336269062413703080
16945 1 18410855464934780038
1813 80 17914628159380839726
18186145 218 18342741831542239292
18219364 16 18119815960891282296
19049666 15 17677040231530001897
19422 9 17917989477663343367
19765921 60 17557414689394282968
19930381 70 18336542815297697825
204376 136 18193276527766710000
20645476 183 17845651589980742365
20645477 70 18336254678716052031
21061003 4 18191312584686537422
21639500 275 18339916116760737516
21756936 100 17341852080763447560
22112679 90 17346590868071955657
2255824 54 18342460326981188710
23175994 123 18190183377886966070
2334 1 17978228593503238660
23419403 2 17895741903662865526
23493267 7 17167580510010536216
23526113 38 17967525749117079544
23557571 272 16877948247489502853
23559900 14 16588022377648657018
23598291 2 17988923366480317541
23728640 28 15382743958804519347
25 1 18337949116392155852
2748010 2 18122351443779677646
3286 77 18261396607034646335
350125 39 17472706200572108944
4340502 62 18269276931878597379
474 4 18057033825628815352
77492 1 17775849016707606023
81228 2 17400349058740880984
8272917 22 18341902853147609727
9981440 41 15761590160773717936

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
5.73
2.65
1.83
0.48
0
0
0
0
-3.43
0
1.73
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.451

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$