178780
  -OEChem-10111917483D

 32 34  0     0  0  0  0  0  0999 V2000
    1.1179    3.3239   -0.4282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -2.7011    0.3272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    2.5365   -0.0538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.4802    0.3248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.2754    2.3081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.0468    1.7594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    0.6672   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331   -0.6793   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.0263   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.6965   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    1.6540   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.0236    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.3020   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -0.0369    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    1.3246    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.0630   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.3065   -1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -2.0674    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    1.6628    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    1.4012   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -3.2871   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -3.0482    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    1.7011   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -3.6580   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.8343   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -2.0309   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -1.6225    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    1.4312   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -3.7622   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -3.3407    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    1.9625   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.4224   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
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
6 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 17 18 21 22 24 rings
6 7 8 11 12 13 14 rings
6 9 15 16 19 20 23 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>
0002BA5C00000002

> <PUBCHEM_MMFF94_ENERGY>
82.7942

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18050575332554228926
1100329 8 18409158888581344584
11370993 70 18338808810347672489
11421498 54 17558544713118537529
11578080 2 17415264307016736851
11582403 64 16229657435894511557
12035758 1 18124045533163251458
12236239 1 17702654454580015885
12390115 104 18122638399230539020
12422481 6 18120123721563555139
12788726 201 18050842522928707578
13132413 78 17116652480004925733
13140716 1 18409722994118592336
13583140 156 17168134603540848880
13911987 19 18117278051920358156
13965767 371 15832572990305160737
14178342 30 18268137833584947888
14787075 74 18131632288254353737
14790565 3 18123198900910072844
15309172 13 18336548196665113285
15324884 4 17677332693223363189
16728300 4 16667091381153583570
16945 1 18265057001476041223
17138139 8 17841674613879566551
17357779 13 17834381698416551279
17492 54 18190442909828113847
19591789 44 18263638472557379495
20028762 73 18200588074091642447
20510252 161 17980760755628352568
20739085 24 17905628609156968752
21041028 32 17832998517358310011
21197605 99 18338816584639638915
21236236 1 18192428795980792060
21330990 113 16829243473230837137
21756936 100 17774181066443782144
23419403 2 17054981898983961417
23558518 356 18042404814888784498
23559900 14 18342168957095685928
238 59 17756110468302445933
25147074 1 18189052157211917388
2748010 2 18264501593427286326
283562 15 17977943815433056858
3027735 51 18193273229078716050
3383291 50 17688028613922905074
350125 39 17976544141431861068
352729 6 18343585135844693974
404807 14 14471085160002096174
4340502 62 18269854029755095905
469060 322 17828207932131710344
474 4 18199752444547189473
5104073 3 18265317569644225840
57527452 28 15750831009413540407
70251023 43 18124587850120292774
77492 1 17774429474108493445
81228 2 17972310978334695305
8272917 22 17981047406252015173
9981440 41 16839054256539907984

> <PUBCHEM_SHAPE_MULTIPOLES>
505.13
6.53
4.6
1.58
4.4
3.07
-0.21
-3.34
-0.97
-1.5
0.16
-1.71
-0.36
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.977

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$