180001
  -OEChem-10171908143D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0045    2.7511   -0.0443 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -0.0547    3.0065 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    2.6714   -0.3365 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -3.1162   -0.1797 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.2901   -0.4079 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -0.2293   -2.5466 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.0994    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.1205    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    1.0840   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797   -1.3299   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.1049    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831   -0.1577   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.0368   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.3772   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -0.1937   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.1794   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.1265    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.1639    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.2528    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -0.1700   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.1148    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -0.1802    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  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
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180001

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 0.11
14 0.11
15 0.11
16 0.11
17 -0.15
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
6 -0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002BF2100000001

> <PUBCHEM_MMFF94_ENERGY>
56.3647

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17631148837032857347
11471102 20 18409450310596967196
11582403 64 17248037376046084705
11640471 11 17558863703954129297
11725454 13 17461409667768444509
12236239 1 17775571935535271163
12403259 415 17603303782310955757
12500047 106 16298384677799331538
12553582 1 18340213973138704966
13009979 54 17560807576045478518
13134695 92 18409164381443823580
13140716 1 18266182914990439986
13911987 19 18262251022575459836
14576447 43 18129929165548066951
15219456 202 17967536821458482665
15842332 3 17775012266915856027
16945 1 18410020922845780462
17357779 13 18261673684059765868
1813 80 17913509951623332662
18186145 218 17385724647594722399
18219364 16 18047484596937196480
19049666 15 17676769777550110265
200 152 18272649039044985183
20645477 70 18334857229586296134
212916 134 15936672840104553709
21639500 275 18339642368398673765
22112679 90 17346611771757095385
2255824 54 18342464742276069390
23175994 123 18114474399990391980
2334 1 17978517756476807454
23402539 116 18272932704412864380
23493267 7 16877663482889836872
23526113 38 17968929791042720234
23557571 272 16877949347169870799
23558518 356 17825401686653102616
23559900 14 16877656825954207274
23598288 3 17345205402296868147
23598291 2 17917434245570909269
2748010 2 18048613791669030166
350125 39 17472712788941021776
474 4 18270684302446123304
59682541 52 18195218128130967807
602551 16 15339111372937143758
633830 44 18057349333836526732
7615 1 17846499201460090033
77492 1 17775573035036323499
81228 2 17969790665951440196
88987 49 15647339675017073259

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
8.35
2.57
2.01
0.69
0.41
-1
-1.42
3.82
-3.84
0.37
3.07
-0.18
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.223

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$