178781
  -OEChem-10111917573D

 32 34  0     0  0  0  0  0  0999 V2000
    0.7898    3.4120   -0.3488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -2.3086    0.1853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.0061    2.4104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    3.0943   -0.1151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1786    0.2299    0.1527 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.3040    2.0509 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    1.2658   -0.8948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.7016   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -0.5784   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.8431   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.7422   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.8287   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.7135    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.9889    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    0.8276   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    1.6847   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.4135    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -2.3798   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -2.2268    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.1208    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.9595   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    1.1061   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -3.5018   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -3.3489    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -3.9863   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    0.7163   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -2.0166   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.7604    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.9462   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -3.9984   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -3.7294    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -4.8607   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  0  0  0  0
 19 24  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178781

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
12 0.18
13 0.18
14 0.18
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 0.18
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
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 14 15 20 21 22 rings
6 11 18 19 23 24 25 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0002BA5D00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6491

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17834120014759832142
10930396 42 16253313798150279512
1100329 8 18409157832024722912
11370993 70 18409448081566910809
11421498 54 17702664337832046785
11578080 2 17128163163777356610
11582403 64 16375176738952592037
12035758 1 18267882587942079802
12156800 1 17836890707037533131
12236239 1 17774997955953372733
12422481 6 18046941374311918019
12553582 1 17042893391744607295
12592029 89 18188759536204022171
12788726 201 17831848428121543730
13132413 78 16684026578872002907
13140716 1 18337680723727398043
13583140 156 17385715898604182320
13911987 19 18261402087613071444
13965767 371 16552019788319927337
14178342 30 18124587837477724304
14787075 74 18130221670654505239
14790565 3 18338802187345175556
15309172 13 18408608036923405741
15324884 4 17821728299703373357
16728300 4 16883257613531729842
16945 1 18045492019826772626
17138139 8 17771031030423569687
17357779 13 17547560939153015278
19591789 44 18336257951312261518
20028762 73 18200582597686645319
20691752 17 18127147276744131364
20739085 24 18049465668030414776
21033648 29 18261657217329934148
21197605 99 18337401560329913611
21236236 1 18048877700314487436
21421861 104 17616536160011996193
21756936 100 17773622557449680048
23419403 2 10974976025374338609
23558518 356 17825946206970038816
23559900 14 18342451574523466152
238 59 17901351590597286597
25147074 1 18117274973056969388
3060560 45 18263635191149234703
3383291 50 17976539413016370538
350125 39 17688877853389367524
352729 6 18272098235601935822
4340502 62 18340779178324093873
469060 322 17540540548951638688
474 4 18343021060235573984
5104073 3 18193825167553967552
633830 44 17987534636108233989
6443956 14 17977667506890832700
6669772 16 18337391522627527766
70251023 43 17621601610324013199
81228 2 17828477312348289090
8272917 22 18196653991422168989
9981440 41 16551673845783987496

> <PUBCHEM_SHAPE_MULTIPOLES>
527.58
7.43
4.54
1.6
0.58
3.76
-0.54
-5.07
0.09
0.65
0.29
-1.78
-0.13
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.381

> <PUBCHEM_SHAPE_VOLUME>
286.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$