155279
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.3867   -2.7071    0.5746 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    0.7439    2.5782 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -0.6553   -2.9921 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -2.5447    0.7805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.0621   -0.6480 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.7062    2.3027 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.3685    0.1690 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.0379   -0.7196 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.0642   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.0481   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.0653    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.2747   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.3334    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.2532   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -0.9844    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.3559   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    0.3174    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2692   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    0.2263    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    0.0162   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.1555   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -0.5050   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 0.11
12 -0.15
13 0.11
14 0.11
15 0.11
16 0.11
17 0.11
18 -0.15
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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00025E8F00000001

> <PUBCHEM_MMFF94_ENERGY>
66.3964

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458345208512785198
11370993 70 18260827129084447707
11640471 11 18130513049456944468
12236239 1 18060135440160397669
12390115 104 17758413146531548756
12592029 89 18187071841352734203
13009979 54 17845373237403499426
13140716 1 18117837922946873080
13544592 145 17095523946506017331
13583140 156 18337957886978865017
13965767 371 17342961247060863345
14386348 63 17022903436657992027
14787075 74 18055073422255873995
15309172 13 18259988197105964850
15342168 16 18042967777426986524
16752209 62 16845855698188040381
16945 1 18410575050303516038
1813 80 18126572224095518446
18186145 218 18410857676626718252
200 152 18411411796343598231
20510252 161 15698285495209324955
20645477 70 18187074014648429114
20715895 44 17482841061256217289
20739085 24 18194133927966629530
21033648 29 17458058300471595077
21756936 100 17984160398342486128
23402539 116 16057160592498647968
23526113 38 17459456780783262072
23557571 272 16226038968675498455
23559900 14 15864070945035335562
23569943 247 18055643807215117870
23598291 2 18129667383006509200
3286 77 18040993986424484710
350125 39 17900831758079070378
4340502 62 18336546109717130883
4409770 3 15749265115913656814
474 4 18339922748617854760
59755656 215 14852152988964477955
602551 16 15285645429798523328
633830 44 18199770127027585485
77492 1 18060135444444802477
8272917 22 18410010992628321255
9981440 41 16692704959810537152

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
9.52
2.37
2.28
2.29
0.21
-0.25
-1.6
0.89
-3.67
0.23
2.32
-0.05
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.383

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$