153897
  -OEChem-10171908133D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1802    2.8502   -0.1136 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.8517    0.1184 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.1179    2.8635 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.1190   -2.8628 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -2.8771    0.1169 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    2.8792   -0.1154 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.0023    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1207   -0.1159   -2.7922 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    0.1163    2.7898 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.0007    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.0005    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.2066   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.2073    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735    0.0497    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.0505   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -1.2066    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    1.2074   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.0008   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.0505   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.0498    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.0004   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -0.0002   -0.0015 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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
12 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 -0.15
22 0.15
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>
11
1 1 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 10 12 13 16 17 18 rings
6 11 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0002592900000001

> <PUBCHEM_MMFF94_ENERGY>
73.7072

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17561365067406267723
11582403 64 16884083595471436893
11640471 11 17630912519057869993
11725454 13 17315883771845725013
12236239 1 17775286062380109131
12553582 1 18339648824346553334
13009979 54 17561361747080400766
13140716 1 18265898145847484560
13583140 156 18341345409463841593
13911987 19 18333452067043203222
13965767 371 17200262264384605369
15309172 13 18336270114786205194
15324884 4 17603586330897699719
15842332 3 17775004591756459583
16945 1 18410012135390107106
17357779 13 18260825952131416444
1813 80 17985842427942247598
18219364 16 18260828240990002826
19930381 70 18335979843558054251
200 152 18271798017024039597
20645477 70 18334003974008328750
20691752 17 17988067984872446696
21033648 29 17749381606953030852
21065201 7 16081368540054501450
21756936 100 17771929365313948800
22112679 90 17489868219850512169
22182313 1 17603587430462003255
23175994 123 18114187418976449140
2334 1 17977666743166940174
23402539 116 18273493468533925988
23419403 2 17894922801585642675
23493267 7 16805597062630838020
23526113 38 17823401726430567656
23557571 272 16805040713909899063
23558518 356 17824832131013742648
23559900 14 16443616892807065650
23598288 3 17559116471511461787
23598291 2 17917993901189559828
350125 39 17544201935662626792
4340502 62 18198651937304666075
474 4 18199742717063455552
5265222 85 16298684849729076706
57527295 17 17680410174925014063
633830 44 18057906777541543780
70251023 43 18195511615440575767
7615 1 17775279456773285457
77492 1 17775004587413934981

> <PUBCHEM_SHAPE_MULTIPOLES>
485.65
8.24
2.72
2.67
1.94
0
0
0
0
3.75
0
-4.78
0
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
918.391

> <PUBCHEM_SHAPE_VOLUME>
305.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$