11310616
  -OEChem-06052502413D

 42 44  0     1  0  0  0  0  0999 V2000
    1.2844   -0.6872   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -0.7790    0.2156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0958    0.6472   -0.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5284   -1.3086    0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2308    1.3036    0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2504    1.7059    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.8543   -0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9634   -1.5030   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    0.5836   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -1.0576    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.4274    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.5578   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.8193   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.4301    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    1.4337   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.3266   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.8353    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.6361   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    2.2362    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    1.9876    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    2.6191   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.5281   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -2.4857   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -1.6394   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -1.5221    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -1.5460    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.7284    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.5874    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.5909   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062   -0.8727    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -3.3850    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -3.0581   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -3.1825   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    1.4462    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.8416    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    2.4615    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.9126   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.6277   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.4001   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.1605   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    1.2622   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.3456    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11310616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
4 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 9 15 16 hydrophobe
5 2 3 7 8 12 rings
9 1 2 3 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00AC961800000001

> <PUBCHEM_MMFF94_ENERGY>
71.1703

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410849941396341014
10863032 1 18130788958145015868
10948715 1 18260837011487573972
10980938 120 18338524023824517161
12326174 3 17458623350605482298
12423570 1 12499342691418889120
12491281 212 18117012154716416852
12808571 1 17968387847700464717
13299463 15 18059585744444429383
13380535 220 17618511977827058628
14142880 1 15584899711357078173
144361 1 18335138648480265200
14817 1 8749607698110888000
15775835 57 18411702058617934497
16945 1 18124860283852332224
1813 80 17680416750699604458
18186145 218 18334303088700561004
19837323 101 18046931512433495950
20511035 2 18054495912299632623
20559304 39 18341883053274658603
20645476 183 17605263167592076539
21501502 16 18341044117196829131
21524375 3 17895765134946004972
22344851 341 18270128898380995198
22802520 49 18056209208829032174
23402539 116 18343580746536044564
23419403 2 16626589079411553018
23526113 38 15769223713137523205
23557571 272 17619350244138052536
23559900 14 18202286910177403132
2748010 2 16827276450938096495
276578 36 18270695151385716073
430814 3 17386848494327868980
4369600 1 18413668032399928232
5084963 1 17896026805712254686
528886 8 18412267228789665136
53812653 166 18201998807058586233
7364860 26 18198059183755557974
8030462 33 18200861916757603599

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.34
2.19
1.44
1.89
1.05
0.21
-1.23
-0.63
0.06
-0.07
-0.69
-0.3
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.515

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$