91680
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
    0.5066   -2.5328   -0.3213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.9013   -0.1481 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -0.0428    2.3097 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -2.2432    0.0616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.6727    0.3312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -0.3008    1.7560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.1822   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094    0.0622   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.9565   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    1.4480   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -0.0476    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    0.0584   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.8301   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.5741    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.4349    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.1607    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.0551   -1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.1643   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.1426   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.5614    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -0.0581   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -0.2517   -1.0292 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 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  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 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  2  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>
91680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 -0.15
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
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>
0001662000000001

> <PUBCHEM_MMFF94_ENERGY>
53.1864

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18335710450524885464
11582403 64 16382476529793681813
11640471 11 17488763232223901553
12236239 1 17632294592483760701
12553582 1 18341614768184939454
12633257 1 18042702743806150441
13140716 1 18122900091576672432
13538477 17 16988562398799164355
13581323 91 15574709226920706305
13583140 156 18201729470339832657
13965767 371 16768214659429207825
14790565 3 18339092595996500836
15219456 202 18040712554455313319
15309172 13 18410012169180341198
15775835 57 17418102022137322993
16945 1 18411414042722484812
1813 80 17986127231497247430
18186145 218 18272369793235507094
18219364 16 18334853956689204847
18785283 64 17825962682027503084
19049666 15 17749660775742845197
200 152 18272359885067643653
20645477 70 18337376150364127454
20739085 24 18267604441284954632
22112679 90 17274815848717486517
23175994 123 18187083953160573812
23184049 59 18412550911379552930
2334 1 17762049244411118964
23402539 116 15051735282960689361
23493267 7 17313652789928693576
23526113 38 17968078807660740441
23557571 272 16877946052713845781
23558518 356 17898294905333542720
23559900 14 16805878482094837882
23728640 28 15455643783060128027
2748010 2 18194672671537306500
3286 77 18187940516300812747
350125 39 17616816977853539404
4340502 62 18199486479583712315
474 4 17772736411222851296
568465 68 18114192968042157353
77492 1 17704351091273392693

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
7.58
2.18
1.58
1.22
0.18
0.31
-0.96
1.38
1.99
-0.17
-2.18
-0.09
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.3

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$