667476
  -OEChem-10091911383D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.9398    2.9039   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    2.9039    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.6066    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.6066   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.4135    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.4135   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.6639    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.6642   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629    0.5579    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    0.5578   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.3072   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -0.3072    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.6803    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.6802   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164    0.8152   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.8153    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    1.8090   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    1.8090    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.7746    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -2.7751   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -3.5591    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -3.5594   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.4685    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.4684   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -1.0745   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.0745    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    2.4472    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    2.4471   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.9098   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    0.9100    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -2.9796    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.8880    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -3.6151    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -3.6154   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -2.9804   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.8885   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    3.4870    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    3.4869   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.14
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.03
30 0.15
37 0.45
38 0.45
4 -0.03
5 0.03
6 0.03
7 -0.29
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000A2F5400000001

> <PUBCHEM_MMFF94_ENERGY>
64.5628

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17763771058827259755
10165383 225 17761825840885487629
11221954 11 18410571790423195363
11640471 11 18338502101762974432
12633257 1 17970044700565985986
13134695 92 17908422450833160406
13140716 1 18408325466851341234
13149001 5 18123493599436895503
13294875 104 17898006832944252322
13464514 151 18269846332772339230
13764800 53 18339931531472073235
14223421 5 18337401537910448083
14250199 8 18056477253580015365
14614273 12 18268441311172551219
14713325 29 16887288715348937814
14787075 74 18341323475303029353
15295992 7 18191882123541504979
15490181 8 18410852153003642694
15852999 172 18337655477835817787
16945 1 18125164822730069466
17980427 23 17910917354406696314
18186145 218 18119806920301135165
18981168 100 18338817657299748199
19765921 60 18268694053281996073
20510252 161 18122065565833890794
20600515 1 17903376818228890510
21041028 32 16533983288035287891
21524375 3 18338782477222451267
22907989 373 18047188845478514837
23557571 272 17970361510091609735
23558518 356 18259989296707711851
23559900 14 18200868479562609914
2748010 2 18338813272222834038
3060560 45 17905039258102707151
3250762 1 18338535078517007619
350125 39 18266481899784405922
4340502 62 18261671490138325813
474 4 18338788997310088169
49207404 50 18189920646611830777
6049 1 18266481886820408679
633830 44 18196083349235068061
7097593 13 17749934614447266778
7364860 26 18058163925875951590
81228 2 17897186778101656563
84936 182 18199739267666750641
90316 7 17689716784686679730
9709674 26 18412544297293921783
9981440 41 18200010958844767130

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.32
3.76
1.4
0
0.88
0
-4.75
0
0
0
0
0.38
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.185

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$