10655819
  -OEChem-04192417053D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.9389    1.0334    0.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5644   -0.4563   -0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2771    1.9391   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.4449   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -0.8891    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819   -1.3541   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    0.5049   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.5125    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    1.2519    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.9594   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.0505    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -0.3857   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -2.4054    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.8437   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.5564   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -0.5181   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.9815    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.9250   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.4533   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    2.4692   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.9248    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -0.8908    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.6959    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    2.1720    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.7908   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.6257    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.0176    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.2978    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.6352    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -1.1172   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.5907   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -2.7069    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.9969    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -2.2081   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -2.0327   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -2.4461    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797    0.0212   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    1.1462   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    1.2270    0.2898 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  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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>
10655819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 -0.28
13 -0.3
14 0.14
15 0.14
2 0.14
32 0.15
33 0.15
5 0.14
6 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
6 1 2 3 5 8 11 rings
6 1 2 4 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A2984B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4482

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408317804476451013
11769659 78 18131340916950092182
12119455 92 11746927694633698313
13024252 1 15213025951043251185
14115302 16 18187370921421100532
14911166 2 18408877434736709125
14993402 34 18335135350183005693
15001771 113 18339651164565406289
15219456 202 18269269243502028536
15775835 57 18187081706923949589
16945 1 18261376880471155041
18186145 218 18336811027668651733
200 152 17918269874576583436
20201158 50 18341327868226567006
20645476 183 17676483926128617603
20871999 31 18335695040308951693
21501502 16 18271813354769075806
22721475 48 18342741827358165046
22802520 49 18264202698331982139
2334 1 18120933068751779777
23402539 116 18269825446024670902
23559900 14 18411413983004269338
2748010 2 18048307040250665281
3312278 4 18410014376904333650
7364860 26 18125998510437276624
81228 2 18340768135319903112
8809292 202 18408040731894258355
9709674 26 18412829049694728278

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.81
2.24
1.04
3.86
0.48
-0.22
1.09
1.76
-0.47
-0.26
-0.47
-0.13
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.713

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$