27588
  -OEChem-09292104273D

 22 23  0     0  0  0  0  0  0999 V2000
    0.6203    1.8875   -1.9868 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -1.9870   -1.8873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.8878    1.9866 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.9873    1.8871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.8320   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.8759   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.8320    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.8759    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.8320   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -0.8759   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.8320    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    0.8759    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    1.4739   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -1.5516   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -1.4739    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.5517    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00006BC400000001

> <PUBCHEM_MMFF94_ENERGY>
46.8297

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17833783383655448196
12035758 1 16681190310901979969
12236239 1 18410292510174740480
12423570 1 15624793154028599799
12491281 212 18129962116826928504
13538477 17 18341607165786772887
13581323 91 17917990576911051382
13898156 1 18343582940694315013
14817 1 16533779203588467888
15219456 202 15936410048034932116
15309172 13 17385730218056633058
15375462 175 17704071759427574315
15775835 57 18410299107244844941
16945 1 18410292510174740486
19049666 15 15697173832649491766
19422 9 18410009939981791602
19765921 60 17905337577545767132
20201158 50 16298384634733503520
20233049 118 18272926103512678745
20510252 161 17274827926097081617
20600515 1 17489862756715629905
20645476 183 18336547217755448527
21330990 113 14959157112661250850
22802520 49 16414655751645563221
23175994 123 16732703818370375212
23236772 104 18410293618313245930
23402539 116 17275096215418802069
23419403 2 16759937784918860404
23557571 272 16988572311388816616
23559900 14 17131562661142473228
2748010 2 17488479485525859383
350125 39 16909779994304415433
474 4 18046906254222179084
528886 8 17749100127802230352
568465 68 16443642236928882088
63268167 104 18113900485233227868
77492 1 18410012134709657606
81228 2 16987463978140788689
8272917 22 17896036551504914555
9981440 41 17476352181578454448

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
4.75
1.98
1.98
0
0
0
0
0
-0.04
0
0.04
0
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.442

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$