55386683
  -OEChem-05102406033D

 34 36  0     0  0  0  0  0  0999 V2000
    3.0950   -2.3092    1.8534 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.4935   -0.3588 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5595    0.9938   -0.1798 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.9776   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    0.1877   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    3.4873    0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    0.1478    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005   -1.0317   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    1.1288    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -1.8450   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.4144    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.9344   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.9932    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.0674   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    2.3704    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -0.8034   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -0.3551   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.9191    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.6645   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.4633    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    1.1205   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935    0.5565   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278    0.6787    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596   -0.2387    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -0.6463   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -1.6878   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    1.8250    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    1.7209   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -2.5197   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989   -2.4638    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    1.1224    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    1.1114   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320   -0.8903    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.9136   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55386683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
13
12
6
4
10
14
11
2
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.18
11 -0.18
12 -0.14
13 0.02
14 0.1
15 0.54
16 0.54
17 0.09
18 0.11
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.19
3 -0.19
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.49
6 -0.56
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 11 12 13 14 rings
6 17 18 19 20 21 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034D223B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2764

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18113054947706320475
10366900 7 18412826905983425114
10595046 47 18334012795796976763
10670039 82 18340220600557962852
10906281 52 18340506516361830959
12107183 9 17614274464519548458
12236239 1 18334293162756741966
12390115 104 17631186182053571681
12516196 113 18272932752337914981
12596602 18 18040433282844350618
12788726 201 18340768152747419545
12916748 109 18343587339495200300
13167823 11 18261388910316251395
13533116 47 18187359900883574946
13631057 29 18042969976624613955
14341114 176 18334017155463342194
14341114 328 18408603647461548259
14787075 74 18334858342125198667
15927050 60 17335058344196309525
17349148 13 18186523189387333671
17492 89 18265612074449587426
18681886 176 18272088340192510124
19377110 9 18408888408135486193
200 152 18260827107493209135
20511986 3 18261659437674155351
20715895 44 17830162512088485565
21033648 29 15769485439875511427
21065198 48 18262234426594954698
21267235 1 18342463694456964887
22224240 67 17749666385803544840
2297311 6 18059584589145861964
23402539 116 18411978070459360127
23557571 272 17774732965097963485
23559900 14 18270956946801346281
300161 21 18333728018212137055
3004659 81 18333731286576962078
312423 11 18188780418155855578
335352 9 18342452665571493949
34797466 226 17418102060728978444
34934 24 18341330003548006087
3545911 37 18333733520307790910
3633792 109 17749656403714519159
4325135 7 18408040723583639031
4340502 62 17167864175009124682
474 4 17749396996437582564
5104073 3 18337675222090576683
542803 24 18410292518775484551
5486654 2 18341333365832308639
5758199 1 18114180887275151480
59755656 215 18341341020065540702
67856867 119 18262801894474683156

> <PUBCHEM_SHAPE_MULTIPOLES>
439.44
14.23
2.46
1.05
1.74
0.89
0.21
0.1
-0.41
-0.6
0.77
0.78
-0.26
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.466

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$