154511
  -OEChem-10171906193D

 22 23  0     0  0  0  0  0  0999 V2000
    0.5233    2.8977   -0.1369 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.8971   -0.1414 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -0.0034    2.7488 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    0.0000   -0.1225 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    0.0012   -0.3286 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6962    0.0002   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543    0.0003   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    1.2082   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -1.2078   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.0017    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.0022   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    1.2079   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -1.2079   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.0018    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    0.0020   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    0.0000   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.0000   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    0.0038   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    2.1479   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -2.1480   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -0.0031    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.0037   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  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  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.11
17 0.11
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00025B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
47.334

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18042989617277527380
11471102 20 18409165515067185285
12011746 2 18334300859738900782
12119455 92 18187363242236106018
12236239 1 17703791413932057047
12293681 4 18187373112382448849
124424 183 17821450170685196128
12500047 106 16153708747562540674
12507560 18 17603584123179229072
12592029 89 18334851697415542730
13140716 1 18266454498736433336
13538477 17 17417805184373882943
13760787 19 18131346411078635095
13911987 19 18261973924196641582
14115302 16 17632010957370576349
14251717 144 18411419501066852815
14993402 34 18342459257375712678
15207287 21 17821451252669094123
15309172 13 18409455799327917850
16945 1 18410851062102749750
18186145 218 18271514385952634460
200 152 18272649039282361973
20279233 1 17748832903390033163
20344682 1 17822008705090633551
20645477 70 18335979753385431438
21267235 1 18343027687338177638
23175994 123 18187089451029910052
23402539 116 18273208703728239934
23419403 2 17679328482800207361
23493267 7 17240479191820538696
23526113 38 17821730485719972313
23557571 272 16805319955361223806
23559900 14 18410848906794012795
23598291 2 17916041061549192233
2748010 2 18124038098974937462
3060560 45 18411696599413821367
3286 77 18189059857539484045
350125 39 17616823566396655524
4340502 62 18341900710133502523
474 4 17844799485639009928
568465 68 18041864881438301298
69090 78 18040995172315584219
77492 1 17703794712430010535
81228 2 17826247189546374324
8272917 22 18341899528906486167

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
8.37
2.15
1.53
0.68
0
-1.21
0
1.66
-1.27
0.24
1.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.991

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$