11586487
  -OEChem-03062502063D

 39 40  0     1  0  0  0  0  0999 V2000
    0.4117   -1.5939    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.3810   -0.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9257   -1.8027   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.0141   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.6512    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.9398    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.4436   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.5651   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.4986   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850   -1.4231    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.9341   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.2564    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.2172   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    2.8351    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    0.0132   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.4649   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.0799   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.6711    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -1.0152    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3789    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    2.5449    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.6301   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2745   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.1446   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.2477   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824   -1.3959    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.5076    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.2615    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -3.7875    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -3.0931   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.9708    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    2.0267    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    0.7966    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    3.2665   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    2.7953    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    3.5380    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.7862   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    0.9309   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.2549    0.6508 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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  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>
11586487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 10 11 hydrophobe
6 2 4 6 9 12 13 rings
7 1 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B0CBB700000001

> <PUBCHEM_MMFF94_ENERGY>
38.3488

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411418427308970668
11471102 20 18409442553775221941
11680986 33 18264212581157205898
12423570 1 9836509147023356455
12491281 212 18341063963897591874
13140716 1 18193832867564626210
13380535 76 18267864076495519836
14251711 518 17470169158931409595
14251717 144 18409726236312388079
14817 1 14977146428318644376
15775835 57 18260551146932727460
16945 1 18412549803299089652
18186145 218 18411419557101965925
193761 8 18050567636262965294
20511035 2 18117005592169808430
20559304 39 18341332197490154868
20645476 183 17897740978662954932
20645477 70 18408597046977496559
21501502 16 18048589614923698086
21524375 3 18333732454844574164
22112679 90 18051119294562801162
22344851 341 18043798999484985146
2334 1 17906735061330010628
23388829 49 18270110198177596133
23402539 116 18198888250368033686
23419403 2 14817923985053148772
23559900 14 18197794378760486956
241688 4 17978510832588534842
25 1 18335702779576320220
2748010 2 17978521054605541428
2897 32 18411140199459638452
34934 24 17905043651384797873
528862 383 18333723611528043147
528886 8 18412821382650317586
63268167 104 18336829701674738612
7364860 26 18342172245838186093
7832392 63 17910117910616469889
81228 2 17324363390228899467

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.42
2.89
0.99
2.61
0.15
0.28
-0.89
-0.55
-1.31
0.29
0.08
0.22
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.866

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$