6430869
  -OEChem-03291604353D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.2251   -0.3264    0.3792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0482   -0.2504   -0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0799    0.9464    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.3016   -0.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8012    1.0421   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    2.2217    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -1.5477    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -1.4879   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    1.0289    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    3.6336   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -1.4851    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.2154    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -1.6260    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.4888   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -2.7465    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.3881    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -0.1773   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9506    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    1.0357   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493    2.3098   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    3.0897    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    2.2597    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.4666    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -2.4326   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.9564    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    3.7375   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    4.4745   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    3.7312    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -0.1225   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.2719    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.8767    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -2.6036    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.5216    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.6831   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -2.4175   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.4285   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.8968    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -2.6898   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -3.6307   -0.1514 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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  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>
6430869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
11 -0.28
12 0.28
15 0.14
2 0.28
24 0.15
25 0.15
4 0.14
5 -0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 7 13 14 hydrophobe
6 1 2 3 4 5 6 rings
6 2 5 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062209500000001

> <PUBCHEM_MMFF94_ENERGY>
21.8923

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855485913796320
11578080 2 17273106181646813137
11680986 33 18411696565186061905
12553582 1 18411140268200532414
12696612 119 18340497767028022419
12759256 9 18121774186572950487
13140716 1 18338799987973039434
14790565 3 17977121367360987901
14817 1 14313648889848741019
15042514 8 17976548212865191859
16945 1 18193836165730159686
193761 8 18410857633529722396
19591789 44 17183635823480172634
20510252 161 17550100360373979608
20559304 39 18265342878767733113
20645476 183 16963263499627924198
20645477 70 17902500820930582207
20871998 184 18127132974429390111
21501502 16 18339923693415311542
21524375 3 17331114997272062829
2334 1 18411138039054035286
23388829 49 18199179779446017421
23402539 116 17982436115012151221
23419403 2 16824102972639001897
23526113 38 18116125897021365999
23559900 14 17333929752195012894
23598291 2 17771075083586587095
241688 4 18337390439751605816
257057 1 18339066134105936359
2748010 2 18340763767284993070
54173680 148 18120940503525025802
58807428 26 16752683860054688866
598444 67 17475804147507731838
6338986 31 18270100401262449999
7364860 26 18194407924677556721
81228 2 18192703454047474712
8809292 202 18050007688497166498

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.46
3.68
0.9
0.2
2.37
0.09
-3.66
-0.67
-0.92
0.1
0.55
-0.26
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.989

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$