11052747
  -OEChem-04262413493D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9712   -0.7520   -0.8923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2590    0.1894   -0.7460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2441   -1.5787    0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4904   -0.6115   -0.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0198   -2.3155    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.3671    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.0952   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    1.4138    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.1793   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.5927    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    1.8594    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.2268   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    3.0701    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.3670   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    0.8164    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -1.4615   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    0.5719   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.9063    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.3835   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -2.8267    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -3.0942    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -1.9500    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.6885    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.5781   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.5294   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.9964    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.9235   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    0.7398    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -3.2152    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -3.2558   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.0943    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    3.8409    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.8051    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    3.5076    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.8179   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -0.6131   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    1.0000   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    1.4167    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.7521    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11052747

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.28
12 -0.28
13 0.14
14 0.14
15 -0.3
2 0.14
26 0.15
38 0.15
39 0.15
4 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 1 2 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00A8A6CB00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7876

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.222

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18191305970531931842
12423570 1 7962362492002716894
12716301 132 17900266608759690672
13132413 78 17832143822881610061
13134695 92 18195509420569492423
13140716 1 18195814187291363120
13294875 104 18339630226784448120
13464514 151 18412834572600502108
14617773 55 17908720427142494738
14761567 1 18118148942375969406
14817 1 12676683377113738434
15490181 7 18123191474447011126
15852999 172 17898268735865290431
16945 1 18413390942574030381
18186145 218 18335712606709212071
20510252 161 17619912102790128705
20511035 2 18190743239953892094
21029758 11 18193266391395874134
21041028 32 18051708645922959753
21524375 3 17913479418220796356
21639500 275 18410562990467716285
21947302 44 18271524320233309705
220403 375 18049427433856440787
22112679 90 17913498930193483489
2334 1 17906175405447986084
23388829 49 17831865646571580010
23402539 116 17906440035721776030
23419403 2 16162087979322002391
23493267 7 16081095848433721053
23526113 38 18198366106866697636
23557571 272 15554437467131745193
25 1 18410304621993246772
2748010 2 18049451636076359452
305870 269 18266446788558259720
5255222 1 18261124009834360311
53812653 166 18336277832684024562
63268167 104 18410014299694980157
7364860 26 18411974741517073942
7832392 63 17844823498764186177
81228 2 16604337755467204139

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.42
2.92
1.26
3.33
0.23
0.12
0.82
0.78
-2.51
-1.35
0.28
0.12
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.7

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$