79582
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    2.2839    1.0383   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.9855    1.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.9600   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.9328   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    2.3515   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -0.4468   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.4172   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.5190    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3469   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.0598    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    1.4115    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -2.8864    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -2.4014    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -1.5561   -1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.6688   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.2385    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    1.2101    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.6748   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    2.6294    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    3.0934   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.7030   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -0.4093   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    3.4158   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.2330   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -1.2565    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -1.6117    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -1.4731    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    0.2436   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.1878    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -3.1935   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -2.8792    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -3.6384    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.3248    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -2.2848    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -3.4103    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -0.8489   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -1.4236   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -2.5664   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79582

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
12
5
87
231
467
51
250
390
366
322
180
16
373
24
434
245
380
3
91
498
128
65
370
202
471
45
505
2
25
54
327
78
210
92
243
438
35
38
6
19
204
295
77
495
387
27
517
112
325
84
156
418
18
217
476
265
20
360
100
475
133
500
107
110
39
317
229
32
177
117
283
349
441
227
303
52
256
311
183
493
405

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
11 0.66
2 -0.57
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
3 9 13 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000136DE0000000C

>  <PUBCHEM_MMFF94_ENERGY>
6.706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
117890 22 18341335577946122895
12006461 19 18412262848223852985
12506688 2 18272652346148860072
12596599 1 18129958788106429155
12596602 18 14260481631283208719
13533116 47 18128257994791051163
13911882 115 18059858351131585246
14251705 54 18338519771601250159
14251731 5 18409735070870731427
14251745 187 18409725166564948707
14916288 52 18410293614266717879
15352361 1 18409726274814385587
17834074 16 18410856577136338767
20281475 54 18410578370445416385
20291156 8 18409450301737974543
20403669 9 18412545392774293983
20621476 91 18190433066306475154
20645477 70 17756978275335301399
21354914 83 18409166610594984513
21665056 4 17832420900038864373
314173 41 18409736174755947693
449060 23 18261108556505385385
556388 4 18121494919721652583
568465 68 17489011653079417704
7987 15 18192454045777163683

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.73
3.39
1.03
2.52
0.81
-0.11
6.54
-0.18
0.91
0.1
-0.67
0.21
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.83

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
