86211309
  -OEChem-10111919023D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.4439    2.0309    1.7067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321    1.5658   -2.2068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266   -1.9083    1.9240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.5904    0.4187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -2.7236   -0.5272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.0611   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.0626   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.0973   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.0638   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.8625    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.9855   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.8617    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.9861   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.8921    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    0.6627   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -1.2538   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.1249    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    0.6277   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.9272    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    1.1236    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.2550   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -0.1673   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.0664   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.7091   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805    1.5719    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.7036   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -1.4857    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.2839   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -2.2019   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    2.0743    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541   -0.1946   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -0.0674   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86211309

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.18
21 0.18
22 -0.15
23 -0.15
24 0.15
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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
05237AED00000002

> <PUBCHEM_MMFF94_ENERGY>
70.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188205533015956536
10835480 77 18408315596863871404
10906281 52 17417828273722316647
10912923 1 16487254387024468834
11287383 113 18113900489454283592
11545043 162 18040999553187130611
11796584 16 18113614556138483587
12166972 35 18408047316321982860
12236239 1 16272209695957606927
12403259 415 18260829297562487863
12616971 3 17418096507246385886
12730499 353 18410862096839207714
12788726 201 17203620276191222176
13533116 47 18202002119164206010
13760787 5 17989487424334769436
13782708 43 18187086173838254355
13862211 1 17703783700144666767
13911987 19 18059850688556488717
13955234 65 18272086115874386834
14341114 176 18410863178443024538
14461889 52 18115869771131196706
14840074 17 17489872665068154909
14848160 23 18334297560824397610
15183329 4 18115019684774784933
15788980 27 18409165523852331207
17349148 13 17632298968881348918
17492 89 18057895641187464190
17844677 252 18412269406607375948
18222031 100 15913319217183056592
18335252 98 18262527003967355426
19489759 90 17385723599744047393
200 152 17988921145966465849
20197701 30 18259420827536822290
20567600 75 18333732420522096927
21033648 29 18336249219833944873
21033650 10 16371856123695116604
21236236 1 17916870114871091017
21267235 1 18201731626587734798
21279426 13 18334295323072745730
21623969 137 18272098205316287767
21641784 216 18201455665648295656
21781055 127 15285913586741194004
21792934 111 17988915631080888936
220451 1 17703512185392196830
22061861 79 18409729538952464766
2303208 19 18260558817713046122
23081809 10 16917350333260625614
23402539 116 17346596357456891413
23522609 53 16916245379957194632
23536379 177 17748544831369760621
23559900 14 18333728005116063176
23569914 152 16905520413090824829
23569914 2 17321492384812801117
23569943 247 16055218786350333638
29717793 49 17917710159076512100
3004659 81 18409446952191108270
314194 84 17917991676523016266
3418910 222 17386867160177578613
34797466 226 17604161405717591598
3545911 37 18411703227365828348
397830 11 18115592684925188354
4073 2 17821732749146930659
4144715 1 18040443212962005081
4340502 62 18113616824477009490
465052 167 18342183241640610622
5104073 3 18130793300715694554
5283173 99 18187359883598424781
542803 24 16415203390061510898

> <PUBCHEM_SHAPE_MULTIPOLES>
482.68
16.91
2.25
1.44
3.26
0.03
0.01
1.63
1.38
2.52
-0.32
-2.9
-0.27
3.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.226

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$