63082
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
    0.3089   -0.2188   -2.7847 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.7350   -0.1725 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.7286    0.2512 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.1975    2.5186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -0.0276   -0.3494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    0.0310    0.4007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.0046   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.0038    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.1023   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.0871    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    1.2125    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -1.1962    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    0.0814    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.1082   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    1.2209    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -1.1877    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -0.0163   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.0209    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.1632    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -0.1842   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    2.1621    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246   -2.1221    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63082

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.18
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 17 rings
6 8 11 12 15 16 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>
0000F66A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3645

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775576333623986782
11132069 177 18201994452230779905
11471102 20 16128660743173904496
11725454 13 17483916507385291080
12119455 92 17132112437661018694
12236239 1 17530969085309065825
12633257 1 18270384092447300864
13083527 12 17265515316213654319
13140716 1 18265625467006052737
13538477 17 17894919584781933499
13581323 91 18334292054586380522
13583140 156 18055040243749141736
14115302 16 17677062342459446095
15207287 21 17917720092877269711
15219456 202 17489587869975780985
15342168 16 16486395733026266344
15375462 189 17531246188061959808
15375462 478 17168145615852527693
16752209 62 18261392217778295973
16945 1 18410284817893594601
18175812 5 17775567571600591684
18186145 218 15410888553039911712
19049666 15 17772761472055809756
200 152 16226046699716941817
20028762 73 18056207002087189503
20233049 118 18186527617925974917
20344682 1 17846786191111778293
20510252 161 18340773628504011681
20600515 1 18340222859167564613
20645476 183 17241056512639717035
20645477 70 14707197799911909592
21486144 27 16988551442448440272
232386 152 18189342418953101119
23366157 5 17608653048351825317
23402539 116 18342455950261470479
23419403 2 17047616236561813901
23557571 272 18271533004789291477
23559900 14 18342183258735681062
23598291 2 17169281526985739950
2748010 2 18048605820267725141
3286 77 17060067990507369372
350125 39 17760940536957720873
4072396 5 18187919548423506475
474 4 14692276387878235402
69090 78 17418089932173851311
77492 1 17530969093877901391
81228 2 18126310587272132417
8272917 22 15195021405246768605
9999458 23 17346597491570974212

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.23
1.83
1.81
0.85
0.02
0.47
0.16
-2.29
1.4
-0.09
-2.03
-0.05
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.291

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$