49972
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.3348    2.7599   -0.0432 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.0608    2.9717 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    2.6536   -0.2725 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -3.1319   -0.1637 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.3204   -0.3341 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.1697   -2.7030 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.1408    0.3531 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.0924   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1022    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.0853   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755   -1.3284   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.0913    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.1251   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    1.0270   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.3865   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.2089   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.1373   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.1035    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -0.1265    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -2.2468    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -0.1340   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.0949    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  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 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49972

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 0.11
15 0.11
16 0.11
17 0.11
18 -0.15
19 0.11
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000C33400000001

> <PUBCHEM_MMFF94_ENERGY>
59.5687

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774709927119890243
10498660 4 18338797793224126229
11640471 11 17604435063527217484
11796584 16 18270681957658178494
12236239 1 17676202463909922470
12390115 104 18128265489319461921
12553582 1 18335980978157829907
12616971 3 17167580509688601182
12714826 92 18130798892172665655
13134695 92 15626500596839348560
13140716 1 18266176330879428259
13544653 18 16988573415269063326
14386348 63 17704074005684927158
15342168 16 15213602137864541182
16752209 62 18335404752528574713
16945 1 18410285926749524503
18186145 218 17774445975251012033
192875 21 17240767281131372620
19862831 5 17603583053742668118
200 152 16660636358375817119
20510252 161 18271521997231087313
20600515 1 18341606023230896785
20645477 70 16486979457952464374
20871999 31 18338529585532729301
21033648 29 17417796345336371873
21267235 1 18335143098166721091
22112679 90 18040427776575041877
23175994 123 16917071074634707240
23402539 116 18340196414985026612
23526113 38 17274536525582818274
23557571 272 18273213088705589824
23559900 14 18342450486699059704
23598291 2 17458908107042890605
474 4 16660369177519746468
6049 1 17846502572914491291
621550 5 17773053040385267779
77492 1 17676202459525232442
8272917 22 16153979132970713651

> <PUBCHEM_SHAPE_MULTIPOLES>
432.61
9.91
2.46
1.96
3.34
0.33
0.57
-1.49
-2.73
-4.26
-0.29
2.74
-0.15
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.065

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$