122234605
  -OEChem-10111916043D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.7761    3.3306    0.5257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    3.3311    0.5236 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1507   -1.3599   -1.0557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -1.3601   -1.0544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839    1.7762   -0.4782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    1.7762   -0.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -1.1056    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.1056    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4322    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -0.4078    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.4078    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.4527    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.4526    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1261    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -1.1036   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.9608    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.1035   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.9609    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.6335    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    1.6337    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966   -0.4307   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.4308   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    0.9378   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    0.9381   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.5955   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.0098    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -3.0098    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1710    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -2.1637   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.5218    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.1637   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    1.5220    0.7409 H   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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122234605

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.18
21 0.18
22 0.18
23 0.18
24 0.18
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
6 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 15 16 19 21 23 rings
6 11 17 18 20 22 24 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
074926ED00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1953

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412823569120922295
10670039 82 18335983090775227076
10763959 59 17167858643291298630
11578080 2 16485265469965218906
12107183 9 17618500978774601187
12403259 415 18335427901632446491
13402501 40 18409730668761244764
13685833 64 10663813092505741317
13782708 43 14764051420513115831
14528608 73 18409725166870786599
14739800 52 18266721615347635680
14767858 380 18338785836741796463
14790565 3 18335709299685042828
14840074 17 17167871875795647165
14848178 96 18409444799705871248
14931854 50 18343585114059257844
15003188 100 18338232773175141324
15064981 194 18338532936045362181
15183329 4 18340492179824229062
15196674 1 18410573989446470464
16994733 274 16516507921613101605
17844677 252 18343027687348791917
18608769 82 18336552719914633339
18681886 176 18201994418087611770
21033648 144 18057613272667106400
21033648 29 18335136548473704264
21049683 118 17895457220229579939
21279426 13 18340494370336626068
21315763 129 18342175548899976564
221357 26 18273213118485413897
22393880 68 18341889650112349025
23559900 14 18342458175487215194
245318 6 17605572130349277389
2747138 104 17970080039884620947
2838139 119 18411133653786807734
3004659 81 18408326562996325374
312425 54 10881399846150715974
335352 9 18408608033641360078
34797466 226 17846505875717929485
351380 3 11672065237447902988
4073 2 18115311202123810978
4258327 124 16879083029315068807
474 4 18040722437496782159
495365 180 17774716580525281498
5104073 3 17967532359035169723
53794403 172 18117561949096093524
59124914 9 18336268920943526760
59755656 520 18186516613798373351
6058803 2 18123456186905038883
6328613 192 18115316691361151268
633830 44 18411691101855838303
6371009 1 18336533971844465200
67856867 119 18263067843524342539
7970288 3 10519987053991635821
8863177 126 12750084785199491357
9981440 41 18261108603955761371

> <PUBCHEM_SHAPE_MULTIPOLES>
505.13
16.15
3.54
0.89
0
1.18
-0.06
7.23
-5.77
0
0.92
0
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.938

> <PUBCHEM_SHAPE_VOLUME>
280.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$