63096
  -OEChem-10171906483D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0832   -0.0148   -2.7689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    2.7412    0.0784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -2.7397    0.1072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    0.0131    2.4599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.0023   -0.4560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    0.0005   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.0007    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.0068   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    0.0066    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.2089    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.2071    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.0056    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.0079   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    1.2091    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -1.2068    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.0017   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    0.0014    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.0120    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.0135   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    2.1412    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.1386    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    0.0016    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63096

> <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 -0.15
14 -0.15
15 -0.15
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 -0.15

> <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>
0000F67800000001

> <PUBCHEM_MMFF94_ENERGY>
47.6263

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917996074727685566
11132069 177 18131624604220186153
11582403 64 17051279516747095161
11725454 13 17412986999561338585
12119455 92 16988843864969688814
12236239 1 17676211277288244009
12500047 106 18342176661238815134
13083527 12 17194863997642603887
13538477 17 18114181977168287699
13581323 91 18408322181069276395
13583140 156 18057296450146440722
15207287 21 17846788403225768023
15219456 202 17418092126374378417
15375462 189 17603588551311291592
15375462 478 17240487974875548429
15653759 3 18131632287869056402
16752209 62 18334851710721956811
16945 1 18410566288649178083
18175812 5 17704074018458916165
18219364 16 16487257685770342438
19049666 15 17701550506139629586
200 152 16370724850546640425
20344682 1 17704078378098849693
20510252 161 18341901736103094345
20600515 1 18269573739551210845
20645476 183 17458633362512262243
20645477 70 15357963560678730586
21486144 27 16702009911772354408
21639500 275 15410603787980901234
22112679 90 17895486906785014277
23175994 123 16916800552109548112
232386 152 18262527016852133783
23402539 116 18343301466150173405
23419403 2 17039456799025886719
23493267 7 18202006486755374304
23526113 38 17416980417345787726
23557571 272 18201447960618585861
23559900 14 18270970042330471374
23598291 2 17386582395207900199
2748010 2 15625081218170931916
350125 39 17545615452660695321
474 4 14045156607453225146
77492 1 17676211281572655297
81228 2 18198927845687281889
8272917 22 14907639843587240789
90316 7 18334849490071494953

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
6.77
1.9
1.87
2.86
0
-0.58
0.01
1.76
-1.93
0.19
1.71
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.271

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$