612068
  -OEChem-10111919533D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.5779   -0.0014   -2.7124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    0.0005   -2.7125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.0022    2.7143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.0007    2.7141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -2.7121    0.0050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    2.7116    0.0039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    2.7117   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -2.7123   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    2.7194   -0.0033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -2.7190   -0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151   -2.7189    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    2.7193    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3861    0.0007   -0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    0.0001   -0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.0004    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.0005    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.0004    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.0001    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.0008   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.0009   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.0002    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    0.0001    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -1.2081    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.2079    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.2078   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    1.2082   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -1.2081   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.2077   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    1.2079   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6423    0.0005   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.0001   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
612068

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.18
11 -0.18
12 -0.18
13 -0.18
14 -0.18
19 0.18
2 -0.18
20 0.18
21 0.18
22 0.18
23 0.18
24 0.18
25 0.18
26 0.18
27 0.18
28 0.18
29 0.18
3 -0.18
30 0.18
31 0.18
32 0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 15 16 19 20 21 22 rings
6 17 23 25 27 29 31 rings
6 18 24 26 28 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
000956E400000001

> <PUBCHEM_MMFF94_ENERGY>
108.4499

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410292544534498369
10906281 52 17131288891078531267
11796584 16 18271526399135111767
12107183 9 17690280413102080667
12107698 1 18410855460134222560
12236239 1 18410855460128161792
12467345 10 18410573985151451157
12741549 16 18040987441971135444
12788726 201 17203615834962955539
13583140 156 18202561804119387115
13782708 43 17917990607461489815
13911987 19 16773798104166333053
14294032 229 14636257219467616167
14295345 954 18260833734263736989
14341114 176 18410014338107346188
14840074 17 14692569905558290533
15131766 46 18055907947492682340
15183329 4 18410575071778177393
15361156 5 17822305573604452006
15840311 113 18186242823282741373
15849732 13 17918274256102881428
17844677 252 18411424989998166184
1813 80 16805323284266904830
19319366 153 17703784817464340270
21033648 29 17488725822911157921
21792961 116 17632582613249119230
23536379 177 18410855442948292825
23559900 14 18412257367892939441
23569914 152 16017417486652017511
23569914 2 17690224544169091648
23569943 247 17170104837946452914
24771293 8 17385725850497354644
249057 3 18410574002331320535
3004659 81 18411418380492027258
3178227 256 16343430612785933051
3383291 50 17313957445340047075
34797466 226 18202009832292473684
350125 39 18412262843628263846
3633792 109 18114731678170929239
404807 14 17403747648603068618
4073 2 18114466768234459978
4098825 35 18410573976625008776
4144715 1 18410583876878066809
4340502 62 18342460352434565958
439807 62 18271526502731298131
469060 322 15697735765054952131
5104073 3 18410855451538227945
5265222 85 18200034074570101366
57527293 21 17987808548264494271
59755656 520 16877944940612488307
6086070 43 16773213168111650037
7495541 125 17774718753082355553
77296 10 18410858758663116585

> <PUBCHEM_SHAPE_MULTIPOLES>
684.72
16.94
2.92
1.77
0
0
0
0
0.02
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1382.029

> <PUBCHEM_SHAPE_VOLUME>
385.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$