70291513
  -OEChem-05032419043D

 38 39  0     0  0  0  0  0  0999 V2000
    2.4769    2.6228    0.8153 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944   -1.2515    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    0.4402   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274   -0.3903    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    0.5620    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -0.4813   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9584    1.4165   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.9607    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.3713    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -0.0673   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -1.1578    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.4689   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -0.8630    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.1741   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    1.1942    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.0820   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461    1.4410    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -0.8349   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.4265   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039   -0.0211   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    1.4413   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -1.4008    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    0.0454    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3922   -0.4339    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    1.0080    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -0.9680   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.5413   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9013    1.4890    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    0.9823   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5729    2.4302   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.5406    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.3274   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.0226    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.2029   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -2.0724   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    2.4172    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499   -1.6247   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630    0.6186   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70291513

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
15
30
19
5
14
13
11
21
18
28
9
16
17
23
7
6
27
10
22
20
24
26
3
8
2
12
4
29
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
6 0.28
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 7 hydrophobe
6 10 15 16 17 18 19 rings
6 8 9 11 12 13 14 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>
0430903900000001

> <PUBCHEM_MMFF94_ENERGY>
52.3777

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15791736308516402981
10354089 29 16950283996858353167
106641 1 14779273037406599997
11089746 13 18410852179305930191
11646440 116 18040444282815121741
12236239 1 18334293167637362603
12596602 18 13479125775106024165
12730499 353 18259990357348408242
13073987 5 11674866785055176015
13167372 99 18202287961753612681
13533116 47 17968652718513451410
13668630 136 11959723877182465677
13862211 1 13614526242156257743
13968360 50 16702024136778094055
1420 363 10015865383840174095
14251752 14 16917348113353253909
14251764 18 13767933429654313201
14933364 13 18410295818032761967
15048467 5 18410012151894814551
15183329 4 17918278636389086033
15716309 27 11746938694451086241
17492 89 11531574027176590504
17859628 70 11314566720148694280
18222031 100 13542467574603456466
18335252 114 18201431463781252845
20157964 124 18059860553632046231
20281389 69 18040995116554687029
21033648 29 18188205528040474984
21150785 3 13758070818151741402
221357 26 18343019969372137000
22224240 67 16370727045881609971
22289505 5 18342740736911504840
23402539 116 18272086123799715455
23536379 177 18201721756003938735
23559900 14 18272932760585361226
2838139 119 18273211998348516013
293599 30 18113336414430654715
29717793 49 17060347309842994652
3009799 131 15052011260363300467
3545911 37 17967816033646863323
4073 2 18187650266099995619
4340502 62 11602540935770636576
465052 167 12324237261118089210
5385378 56 17241042107282412091
5718773 13 11455353678127306620
59682541 52 18130234765698827830
59755656 520 18186516618826479187
633830 44 18190451839012445502
8272917 22 18202006512705097950

> <PUBCHEM_SHAPE_MULTIPOLES>
391.08
17.33
1.77
1.04
32.06
1.22
-0.16
7.07
3.41
-1.21
-0.36
-0.07
-0.15
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.138

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$