42844
  -OEChem-10171906223D

 21 23  0     0  0  0  0  0  0999 V2000
    1.7083    2.5825   -0.0033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    2.3179    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    1.3932    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.7153   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -2.0453   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.1596    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    0.0221    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -1.1348   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.3462   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.2360    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.9045    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -1.4387   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -1.9056   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.9616    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.3711    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    2.2644    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -2.4673   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -2.9780   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.4140   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42844

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.18
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
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 16 rings
6 7 9 11 13 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>
0000A75C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.2252

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16321185985629210467
10608611 8 18410009922880829325
10967382 1 18410855486082607876
10980938 120 18409731746829223274
11132069 177 18337667525271746232
11471102 20 18410571803424336798
12251169 10 18408885173951180622
12390115 104 18271262550577414633
12403259 226 18408598137240098901
13140716 1 17904763632575827306
13380535 76 18409167757383238858
14144814 61 18410293592606803946
14325111 11 18410855438653338304
14790565 3 18263934405032844748
15196674 1 18410575054630079780
15219456 202 18410856533996709807
15442244 35 18267021657061673722
15536298 74 18342176652827968750
16945 1 18338234989352008966
17492 89 18411981321766323615
17802600 8 18409726283388301061
18186145 218 18201447938726777592
200 152 18202275918933943631
20510252 161 18343023272560261849
20645477 70 18343022151400133486
21267235 1 18411145718461166542
21501502 16 18410290281150179787
21524375 3 18335984263179758550
221490 88 18409456859942383355
2334 1 18410855434653919522
23402539 116 18271516499350863646
23402655 69 18343015567220101645
23463225 33 18336544928437386210
23559900 14 18126843798898506150
2748010 2 18339362955264624254
335352 9 18122343480187683198
350125 39 18410294752475242793
3545911 37 18410576218597755108
474 4 17677056857796960252
5104073 3 18409167671172306689
53812653 166 18341891931024813512
58051976 378 18340486763274298623
69090 78 18342736342822376999
7364860 26 18341613758709161200
77779 3 18411139100005831431
7832392 63 18339922623678311036
9709674 26 18411423903651327031

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
8.41
2.5
0.62
1.77
0.73
0
1.83
0
-0.17
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.435

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$