26164
  -OEChem-10171908143D

 22 23  0     0  0  0  0  0  0999 V2000
    0.4269   -2.0145   -2.0203 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -2.0179    2.0170 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.0176    2.0184 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    2.0210   -2.0149 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    2.0341    2.0383 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    2.0375   -2.0348 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -2.0371   -2.0378 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -2.0406    2.0344 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -0.0010   -0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -0.0009    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.0007   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.0007    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -0.8526   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -0.8540    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.8535    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.8549   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    0.8529    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.8543   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.8532   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -0.8546    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -0.0004   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.0003    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.11
13 0.11
14 0.11
15 0.11
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.11
21 0.11
22 0.11
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 10 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
6 11 13 15 17 19 21 rings
6 12 14 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000663400000001

> <PUBCHEM_MMFF94_ENERGY>
83.224

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17822847572354059650
11582403 64 17618165846328615661
11725454 13 18122588800093032261
11796584 16 17968937479741614546
12236239 1 15770058328140427975
12403259 415 18410565193353844453
12553582 1 17417263030884425510
12788726 201 16010748106572431651
13140716 1 17631441445192637818
13583140 156 18262777654253660504
13911987 19 18059581329935785988
15324884 4 18410575093253020516
15842332 3 15770058332451219655
16752209 62 17458065975730796155
16945 1 18410011035198029828
18186145 218 18336830788354173057
19930381 70 17917988390756756433
200 152 17132112411954401305
20511986 3 15697993011825142545
20600515 1 17967526904748677525
20645477 70 18060419079974978462
21033648 29 18340194258774566745
21065201 7 18040155102023250578
22112679 90 16225759714128379061
22182313 1 18410855455833194836
23175994 123 18272939318773640368
2334 1 17532643535077610855
23402539 116 17967249827454220967
23419403 2 18341906181172270562
23526113 38 18412826854438516634
23557571 272 18260266330466484621
23558518 356 18053959358983630368
23559900 14 18114469968190823822
23598288 3 15431415288057775828
23598291 2 15357703002129583614
3286 77 18059301963138937238
350125 39 17053003903535732688
474 4 16987992933607286880
5265222 85 18041292062600138402
57527295 17 18054502504984800519
59755656 215 17749103340485857891
77492 1 15769776853163704320
8272917 22 17346607348156811301

> <PUBCHEM_SHAPE_MULTIPOLES>
512.17
9.38
2.61
2.61
0
0
0
0
0
-0.11
0
0.11
0
4.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.555

> <PUBCHEM_SHAPE_VOLUME>
323.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$