0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  9 28  1  0  0  0  0
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 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 10 31  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926  -10.2659    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275  -10.8322    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737  -10.9165    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -9.4446    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -1.2399   -4.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.2956   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -2.5313   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  9 30  1  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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  2  4  2  0  0  0  0
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  5 12  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 11 22  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -5.3452   -5.8909 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -3.9181   -6.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -3.0504   -6.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -6.0075   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 10 33  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  4  6  1  0  0  0  0
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 16 18  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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 10 31  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 19  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -5.5595   -5.8752 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -3.3071   -6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894   -3.5209   -6.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -5.5648   -5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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  9 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -3.8220   -5.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -9.2603    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -9.9397    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -9.2103    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -8.2631    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807  -10.1514    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651  -10.5965    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.6796    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543  -10.2195    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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 16 18  1  0  0  0  0
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 10 31  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -8.9924    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -8.5810    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -9.7025    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 31  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.5774   -2.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.3225   -4.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3292   -0.9510   -4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2343    0.9250   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -1.2231   -5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807  -10.1514    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651  -10.5965    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.6796    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543  -10.2195    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579   -3.8280   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -2.2608   -6.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.6732   -6.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -4.1704   -6.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -1.0698   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -3.8220   -5.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -11.7940   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299  -11.1814   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -5.2086   -6.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -3.7183   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -4.8870   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -4.1800   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.6762   -7.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.5619   -6.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -4.9573   -8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   -1.4782   -2.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -4.8814   -6.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -4.8841   -6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -1.2290   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.1010   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -5.9467   -4.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -2.2097   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.6762   -7.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.5619   -6.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -4.9573   -8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.8652   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8761   -0.7340   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    1.0534   -4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.8932   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.0960   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 11 34  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 12 16  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -3.5940   -6.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6002   -3.2463   -6.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -9.3623    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827  -10.0942    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -8.4666    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -9.0917    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289  -10.8233   -5.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516  -11.7116   -6.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477  -10.8619   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -9.9308   -6.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9651  -10.5965    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.6796    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -6.8885   -8.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -5.9490   -7.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -7.7313   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.6418   -8.4995   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -6.9582   -3.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -3.8220   -5.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -9.2603    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1788   -9.9397    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7475   -8.2631    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -5.3452   -5.8909 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -3.9181   -6.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -3.0504   -6.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -6.0075   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -11.7940   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299  -11.1814   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926  -10.2659    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275  -10.8322    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737  -10.9165    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -9.4446    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -2.2608   -6.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.6732   -6.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -4.1704   -6.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -1.0698   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
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 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926  -10.2659    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -8.9924    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -8.5810    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -9.7025    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297   -4.7067   -6.7540 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -1.2399   -4.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.2956   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -2.5313   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9922   -1.9675   -6.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3968   -3.9957   -5.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5440   -4.6090   -5.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  5 12  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 11 22  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616   -2.3655   -6.9419 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620   -4.1653   -6.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -2.6146   -6.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526   -3.1974   -6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -5.2086   -6.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -3.7183   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -4.8870   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -4.1800   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926  -10.2659    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275  -10.8322    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737  -10.9165    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -9.4446    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573  -10.4966    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797  -11.0014    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330  -11.2055    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749  -10.0792    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   -1.4782   -2.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -4.8814   -6.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -4.8841   -6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -1.2290   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.1010   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -5.9467   -4.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -2.2097   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -9.7931    3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011  -10.7027    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -9.0679    2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -9.3606    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -8.3017    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -8.9503    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -7.4086    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -8.0061    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 31  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.2956   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -2.5313   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
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  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.5774   -2.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.3225   -4.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3292   -0.9510   -4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    0.0038   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.4701   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.0324   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.9402   -5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.0926   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.9250   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -1.2231   -5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -2.0468   -5.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -1.5280   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.3119   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.5515   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002   -0.9678   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   -2.7212   -7.0198 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699   -0.9159   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -2.3956   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.8772   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.0254   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8330   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.9742   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -1.1686   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -1.3172   -5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -4.7127   -5.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053   -3.9567   -6.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.3878   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -2.6763   -6.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -3.0458   -6.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -4.8301   -5.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -3.6295   -6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -3.3707   -6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -6.8513   -8.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.7481   -4.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    0.0159   -3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -1.2765   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919    0.3584   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.9705   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    0.3200   -5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    1.2689   -4.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -6.8931   -9.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -7.7248   -8.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -5.9434   -8.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.3942   -5.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.0339   -5.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.1519   -3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1763  -11.4430   -3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0597  -11.2433   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -1.9331   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -2.2192   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3829   -4.3621   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
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 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -10.3041    2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -0.3949   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    0.5226   -4.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.6418   -8.4995   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -6.9582   -3.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -9.1732   -4.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -7.6318   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -8.7393   -5.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -8.8992   -6.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.3959   -6.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -1.2399   -4.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -8.8445   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -6.0962   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921  -10.0352   -4.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -7.2887   -4.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -9.5134   -7.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -7.8610   -7.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -8.9478   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.2956   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -2.5313   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579   -3.8280   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -9.2603    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -9.9397    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -9.2103    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -8.2631    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958  -10.0977   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -6.9246   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.0862    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807  -10.1514    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651  -10.5965    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.6796    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543  -10.2195    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -6.8513   -8.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -6.8931   -9.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -7.7248   -8.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -5.9434   -8.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -3.0458   -6.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -6.8885   -8.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -5.9490   -7.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -7.7313   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -4.8301   -5.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555   -3.6295   -6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -3.3707   -6.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -11.7940   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299  -11.1814   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -8.3017    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.6418   -8.4995   -3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -6.9582   -3.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -9.1732   -4.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -7.6318   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -8.7393   -5.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -8.8992   -6.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.3959   -6.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556   -8.8445   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -6.0962   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921  -10.0352   -4.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -7.2887   -4.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -9.5134   -7.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -7.8610   -7.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -8.9478   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.3119   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.5515   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002   -0.9678   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699   -0.9159   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -2.3956   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.8772   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.0254   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8330   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.9742   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -8.9924    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -8.5810    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -9.7025    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -1.1686   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -1.3172   -5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.3878   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -1.4492   -2.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.6762   -7.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.5619   -6.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -4.9573   -8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663   -2.2678   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4170   -2.2069   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958  -10.0977   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -6.9246   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.0862    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563   -5.5418   -5.8434 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.8652   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -2.2989   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2261    1.0960   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -4.0119   -2.8615 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -1.9331   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -2.2192   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -4.3621   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579   -3.8280   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620   -5.9108   -5.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926  -10.2659    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275  -10.8322    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737  -10.9165    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -9.4446    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0003   -8.4343   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -7.7401   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -9.5128   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -8.8186   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -9.7050   -3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309  -11.6229   -4.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.7964   -8.2923   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9006  -10.1998   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 10 31  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -10.7887   -6.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951   -9.0797   -6.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169  -10.3870   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -6.8513   -8.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -6.8931   -9.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -7.7248   -8.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -5.9434   -8.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139   -3.0458   -6.8499 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8555   -3.6295   -6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -4.0119   -2.8615 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -4.9573   -8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -1.9331   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -2.2192   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -4.9935   -6.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -4.3621   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.8652   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -2.2989   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761   -0.7340   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    1.0534   -4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.8932   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.0960   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.2726   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8761   -0.7340   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8207    0.8932   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261    1.0960   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775   -1.2726   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586   -8.7490   -3.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 11 34  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.2201   -2.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    0.6216   -3.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -2.6762   -7.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.5619   -6.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -3.5093   -7.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568   -4.9573   -8.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -6.3566   -7.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -6.8513   -8.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -6.8931   -9.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4259   -5.9434   -8.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -1.4492   -2.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -3.5480   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.2678   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170   -2.2069   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -8.4525   -5.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -2.2608   -6.3519 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -2.6732   -6.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -4.1704   -6.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -1.0698   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.2264   -8.3610   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -6.7912   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -8.9378   -4.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -7.3680   -5.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4412   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451  -10.0965   -6.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -9.0033   -6.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -8.7543   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -5.9553   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -9.7736   -4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -6.9765   -5.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826  -10.4506   -7.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530  -10.9033   -6.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -9.7583   -6.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958  -10.0977   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -6.9246   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.0862    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   -1.4782   -2.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -4.8814   -6.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -4.8841   -6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -1.2290   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.1010   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4490   -2.2097   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.5774   -2.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.3225   -4.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3292   -0.9510   -4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    0.0038   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.4701   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    0.0324   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544    0.9402   -5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.0926   -5.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    0.9250   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -1.2231   -5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -2.0468   -5.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -1.5280   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -3.8220   -5.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5426   -6.7576    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -7.2123    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -7.4818    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -7.9365    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -8.0713    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -8.8779    4.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -8.7790    3.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -6.3016    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -7.1124   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -7.5834    3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -8.3936    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -9.4681    5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -7.8766    4.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775   -9.3713    4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.2337   -7.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -5.4218   -7.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1697   -4.4799   -6.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9529   -5.6870   -8.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489   -3.5508   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -4.9627   -5.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -4.9935   -6.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -11.7940   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299  -11.1814   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -9.5671   -7.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -9.9840   -8.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -8.7906   -7.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484  -10.3620   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958  -10.0977   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -6.9246   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.0862    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.8261   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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  5 12  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0003   -8.4343   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -7.7401   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -9.5128   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -8.8186   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -9.7050   -3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300  -10.8939   -5.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024  -10.7567   -4.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.4585   -3.4538 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -8.2923   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -7.0546   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013  -11.7722   -6.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -9.9963   -6.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4371   -1.9106   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4501   -0.9169   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -4.0119   -2.8615 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -1.9331   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -2.2192   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3829   -4.3621   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 21  2  0  0  0  0
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 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -8.3017    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -8.9503    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -7.4086    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -8.0061    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -6.8885   -8.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -5.9490   -7.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -7.7313   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.3119   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.5515   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002   -0.9678   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699   -0.9159   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -2.3956   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.8772   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.0254   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8330   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.9742   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -1.1686   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -1.3172   -5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.3878   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9633   -6.8977    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.2472   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -7.6503    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -8.9999    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -8.7014    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -9.0778    3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -9.4365    2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076   -5.8467   -4.7796 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -6.0806    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -8.4869   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -7.4131    3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -9.8175   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -9.7431    4.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -8.0412    3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -9.1792    4.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -4.1962   -6.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939   -3.7906   -5.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -6.0473   -4.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5426   -6.7576    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -7.2123    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -7.4818    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -7.9365    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -8.0713    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -9.3553    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -8.7790    3.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -6.3016    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -7.1124   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -7.5834    3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -8.3936    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -9.8915    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418  -10.0411    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -8.5577    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315  -10.2014    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099  -10.6370    2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -9.9635    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621  -10.9155    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429   -9.5767   -2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.9100   -8.5053   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -7.6698   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -9.5844   -2.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -9.7063   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327  -11.7023   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1028  -10.7601   -4.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -1.4492   -2.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -8.4183   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -6.9286   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764  -10.3272   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981   -8.8385   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036  -12.4913   -5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877  -11.1940   -4.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960  -12.1418   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -3.5480   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.2678   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4170   -2.2069   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   -1.4782   -2.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -1.2290   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.1010   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -5.9467   -4.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -2.2097   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0003   -8.4343   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -7.7401   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -9.5128   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -8.8186   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  3 26  1  0  0  0  0
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  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -5.2086   -6.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -3.7183   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -4.8870   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1920   -4.1800   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
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  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -4.7854   -6.6371 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -2.5776   -6.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -2.6313   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -5.1504   -5.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -7.8951    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954   -8.7528    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -7.0050    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254  -10.2119    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143   -1.9258   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -3.4722   -3.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602  -10.8500    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329   -9.2743    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352  -10.7295    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -9.4487    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053  -10.0724    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -9.8401    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -8.4273    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -1.2573   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5882   -3.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808   -0.9297   -3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -3.5885   -6.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -0.8784   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.3382   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846   -0.7954   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    1.0441   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.8599   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0383   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -6.8885   -8.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -5.9490   -7.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -7.7313   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -1.1864   -4.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -1.3291   -4.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -3.2830   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473   -4.8210   -5.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -1.3314   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -2.2497   -6.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -1.3769   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.1327   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -2.4552   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.1723   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -0.8768   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -2.2004   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -0.7346   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.6308   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    0.1843   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -1.0292   -2.5178 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.5515   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -1.4152   -4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.0330   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0003   -8.4343   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -7.7401   -2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -9.5128   -2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -8.8186   -3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -7.5480   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -9.7050   -3.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300  -10.8939   -5.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024  -10.7567   -4.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -8.2923   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -7.0546   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006  -10.1998   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -8.9626   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013  -11.7722   -6.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -9.9963   -6.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948  -11.0192   -4.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -6.7109   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729   -6.1066   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    0.2944   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5426   -6.7576    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -7.2123    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664   -7.4818    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -7.9365    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -8.0713    2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -9.3553    2.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -8.7790    3.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -6.3016    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -7.1124   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -7.5834    3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -8.3936    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -9.8915    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418  -10.0411    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -8.5577    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   -1.4782   -2.1561 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -4.8814   -6.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -4.8841   -6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -1.2290   -4.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.1010   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -2.2097   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030  -11.0323   -5.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -1.0292   -2.5178 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785  -11.6511   -6.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -10.6006   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768  -11.6475   -4.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.5515   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -1.4152   -4.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.0330   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2001   -7.8515   -3.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -7.3019   -3.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -8.4291   -4.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422   -7.8796   -5.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4433   -5.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -8.9882   -7.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -9.0082   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -7.8448   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.8649   -3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -8.8669   -4.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -7.8878   -5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -9.4705   -8.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -9.5129   -6.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.9505   -7.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.3585   -6.9225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131   -3.8220   -5.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -5.1273   -4.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -3.0781   -7.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2073   -7.8433    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -8.0309   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -8.6496    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -8.8372   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -9.1466   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059  -10.4084   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.2319   -0.3789 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -5.0656    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -9.9343    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -7.4604    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -7.7950   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -8.8873    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -9.2215   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -11.0243   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570  -10.9949   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -9.5523   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -8.8404    1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -9.5290    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -8.3203    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -8.1089    2.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7365   -3.7776    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -2.1478   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -3.0269    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -1.3971    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -3.3381    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -1.8366    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -6.2670   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    0.1030    2.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -4.1462   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -6.6154   -3.4429 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -6.6902   -2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -1.1036    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -4.7037    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.7977   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -3.3744    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -0.4707    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    0.5896    3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.7677    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -0.1382    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.9399   -6.9631   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -7.1550    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2348   -7.2126   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -7.4045    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -6.9342   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -7.4333   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -5.1507   -6.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -6.5043   -5.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -7.6945   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0409   -5.4868   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -7.6781    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240   -1.2399   -4.3352 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -6.7922   -3.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -7.1342    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -7.2341   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -7.5760    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -4.6800   -7.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -4.4637   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -6.0572   -6.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -6.0897   -6.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -6.8232   -5.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5654   -7.4041   -6.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -7.9006   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084   -6.7277   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.4795   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.0666   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -7.2339   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2694   -3.7434   -5.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -4.4505   -4.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.2956   -3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8001   -2.5313   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -5.9526   -4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -0.7399   -5.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2182   -8.8338   -1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -7.0396   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -9.6392   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -7.8450    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -7.5339   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -9.1449   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -11.2485   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -9.9306    0.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -9.2271   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -6.0280    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681  -10.6510   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -7.4541    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638  -11.7673    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468  -11.7940   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299  -11.1814   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -6.8366   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -6.9848   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4496   -2.6146   -6.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6526   -3.1974   -6.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6614   -3.4841   -6.4210 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.5503   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094  -12.3619    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015  -11.8031    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835  -11.9732   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0213   -4.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219   -4.4973   -6.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4778   -3.1915   -5.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 37  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -9.2603    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -9.9397    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -9.2103    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -8.2631    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9149   -1.7220   -2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -1.9135   -6.8676 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -10.8285    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -9.6170    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933  -11.0325    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3263   -2.9501   -6.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5337   -2.3882   -6.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5274   -8.3879   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -7.1843   -2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -9.2759   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -8.0722   -3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -9.1181   -3.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -9.7660   -5.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -9.9854   -4.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.4585   -3.4538 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -8.5183   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638   -6.3722   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362  -10.0889   -3.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -7.9442   -3.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287  -10.5278   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -9.8111   -4.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383   -8.7780   -5.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -6.0613   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5272   -2.4252   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371   -1.9106   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.9169   -2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -4.1911   -6.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -2.2934   -8.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4600   -7.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8787   -3.1589   -6.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -3.6981   -6.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -4.8626   -5.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -4.8011   -7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -1.7191   -7.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -1.5913   -8.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -2.9151   -8.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576  -10.0136   -8.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -9.9531   -6.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -8.4432   -7.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.7824   -5.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -1.5653   -5.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -3.7088   -7.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.3423   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
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  2  5  1  0  0  0  0
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 16 18  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625  -11.0397   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -0.5774   -2.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    0.3225   -4.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3292   -0.9510   -4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253    0.0038   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.4701   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.2264   -8.3610   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -6.7912   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -8.9378   -4.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -7.3680   -5.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4412   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -9.0033   -6.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -5.2086   -6.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -8.7543   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -5.9553   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -9.7736   -4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -6.9765   -5.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826  -10.4506   -7.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530  -10.9033   -6.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -9.7583   -6.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -3.7183   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -4.8870   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1920   -4.1800   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -1.4492   -2.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663   -2.2678   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4170   -2.2069   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830  -11.7033    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.1172   -8.7777   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -6.7437   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -9.5082   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -7.4743    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -8.8565    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289  -10.9794    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -9.5697    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -9.2935   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.6670   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459  -10.5849   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -6.9609    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670  -11.4262    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248  -11.1817    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499  -11.4044    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -7.0247   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  8 19  1  0  0  0  0
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 10 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -8.5334    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -9.5203   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -7.1420    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -9.0636    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -7.4558    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -8.7579    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3579   -3.8280   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139  -10.5400   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0681  -11.5341   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976  -10.0909   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -9.9072   -3.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 21  2  0  0  0  0
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 11 22  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3633   -3.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.6647   -4.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1390   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -1.2402   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.4879   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    0.9307   -5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7241    1.5089   -4.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2456   -2.4351   -2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866   -0.3049   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.8358   -6.4297 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8645   -2.4455   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2592    0.2107   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -0.3288   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.1761   -4.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -1.1877   -3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155   -3.0148   -6.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -2.2742   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.5991   -8.6149   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.4375   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -9.1967   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -7.0193   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -8.3989   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711  -10.3830    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -8.9670   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -9.2440   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.3616   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796  -10.2722   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033  -10.7057    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562  -10.6627    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644  -10.8601   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.3032   -8.7816   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -7.0759    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -9.7598   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -8.0542    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -9.3961    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -9.9096    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310  -10.3510    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -5.8065   -5.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2759   -9.0740   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -6.0327    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340  -10.8038   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -7.7645    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881  -10.7710    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -9.3842    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -9.2294    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3579   -3.8280   -5.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -4.3905   -3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3442   -5.3197   -6.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -2.1324   -6.9391 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -3.0889   -6.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -1.5122   -5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780   -3.4104   -7.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087   -8.3017    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -8.9503    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -7.4086    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -8.0061    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -6.9640   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5177   -7.3540    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -7.0341   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.9183    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344  -10.2516    2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.6928   -2.9789 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589  -11.0751    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -9.2943    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -10.3098    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -2.5316   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -1.6528   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -1.4466   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -4.0119   -2.8615 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -6.2907   -5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -1.9331   -3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -2.2192   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829   -4.3621   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -8.7973   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -9.3006   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -9.2150   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -7.7301   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
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    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9521   -8.0786    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
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 10 33  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.2264   -8.3610   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -6.7912   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4412   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1689   -9.0033   -6.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9344   -8.7543   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -5.9553   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -8.9872   -8.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -7.3892   -7.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -8.5431   -7.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
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  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
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  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6414   -7.1633   -7.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1732   -8.0569   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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  4  6  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
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 10 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -7.1180   -6.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -1.3769   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.1327   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -2.4552   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.1723   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -0.8768   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -2.2004   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -0.7346   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.6308   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    0.1843   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807  -10.1514    2.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -5.6485   -4.6659 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651  -10.5965    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346  -10.6796    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543  -10.2195    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383   -4.4681   -6.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -3.6478   -5.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -6.0730   -4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.2264   -8.3610   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -6.7912   -3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488   -8.9378   -4.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -7.3680   -5.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   -7.2878   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -8.4412   -5.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -4.5352   -7.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711   -6.2757   -6.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451  -10.0965   -6.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0611   -5.2389   -5.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -9.0033   -6.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -8.7543   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -5.9553   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -9.7736   -4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -6.9765   -5.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -3.9870   -7.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -3.8224   -6.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -5.2614   -7.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -5.8007   -6.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   -6.8495   -5.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -6.9937   -7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7982   -7.2026   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -6.8257   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -3.6766   -5.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878   -4.7110   -4.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   -5.7672   -5.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069   -5.3290   -4.7013 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -4.7301   -5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -3.5934   -6.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -5.8837   -3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    6.6301   -8.1539   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -6.3730   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -9.0544   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1945   -7.2735   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -6.8132   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   -8.6142   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -8.9762   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -9.4933   -2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -8.5055   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -5.3301   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958  -10.0977   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1916   -6.9246   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -9.7818   -3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -8.5396   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -8.2043   -3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -6.3806    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -5.0862    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202  -10.8959    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.8646   -4.4604 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583  -11.3904    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738  -10.6172    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530  -11.5761    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.5078   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928   -2.5627   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.3925   -5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4444   -8.1328   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -7.3891   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -8.8638    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -8.1202   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -7.3954   -1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -8.8575    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -4.1911   -6.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -2.2934   -8.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -9.5213    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8787   -3.1589   -6.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -9.5719    1.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -8.1433    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -6.8174   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -9.4365    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -8.1115   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -3.6981   -6.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -4.8626   -5.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -4.8011   -7.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -1.7191   -7.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -1.5913   -8.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -2.9151   -8.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364  -10.1341    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791   -9.8900   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -8.4858    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -7.1305   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -6.6077   -3.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -1.7824   -5.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -1.5653   -5.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749   -3.7088   -7.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2920   -1.9584   -5.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -5.1407   -4.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.5753   -7.8944    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -7.2505   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -8.6470    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -8.0031    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -7.1961   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -8.7014    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695  -10.1267    3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -9.4368    2.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488   -7.8576    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -6.7095   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300   -9.1890    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.0418    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310  -10.6737    4.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -9.4074    4.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880  -10.8319    3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -6.0436   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.0536   -8.6338   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -7.0790   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.3887    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -7.8339    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -8.9888    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   -9.2603    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -9.7263    1.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -1.6256   -6.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -8.9527   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.1805   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893  -10.2876    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -7.5174    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -9.9397    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -9.2103    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -8.2631    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -3.2051   -6.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -1.7244   -5.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634   -2.7182   -6.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -5.0432   -0.3424 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599   -6.7054    0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -8.9924    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -8.5810    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -9.7025    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -5.2086   -6.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7100   -3.7183   -5.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439   -4.8870   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1920   -4.1800   -7.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948   -9.5550   -3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -3.5630   -5.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891  -10.1721   -3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777   -8.5217   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -9.9449   -4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794   -4.6878   -3.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -4.9855   -5.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -2.7079   -4.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.9020   -6.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -5.7879   -7.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1439   -4.8646   -6.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -1.4492   -2.1852 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -3.2560   -7.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -3.2612   -6.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -4.4535   -7.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   -5.2217   -8.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -6.5379   -6.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -6.3308   -7.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -3.4530   -6.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -4.7602   -5.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -3.5480   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.2678   -4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -5.4813   -5.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170   -2.2069   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9638   -4.1048   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0051   -0.8090   -6.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0428   -7.6850   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -5.9293   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -8.0518   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -6.2961   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -6.6237   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -7.3574   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -5.3975   -6.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1916   -6.2101   -4.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426   -8.8111    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -3.9725   -4.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.6870   -3.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   -5.4205   -4.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -7.7163    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -0.8016   -4.7641 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -8.2314   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -5.1009   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -8.8797    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -5.7516   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -4.8814   -6.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -4.8841   -6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457   -6.4152   -6.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -5.7271   -5.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   -6.3095   -3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727   -7.2243   -5.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -8.9924    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -8.5810    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -9.7025    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -7.1276   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -5.8761   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8004   -3.4688   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -4.0063   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -1.1043   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337   -1.6635   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -3.0920   -5.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -5.9467   -4.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7666   -0.9191   -5.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -8.3676   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575  -12.6963   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -11.7843   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716  -11.9864   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -6.0659    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -5.1491   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6982   -8.9503    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -7.4086    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -8.0061    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4531   -6.7347    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -8.2740   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -7.7880    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -9.3274    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -6.9777    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -9.0844    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.3119   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.5515   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -11.4122    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002   -0.9678   -3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538  -10.1123    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -5.5595   -5.8752 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -5.7279    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -8.4727   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -7.5924    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -10.3349   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699   -0.9159   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558   -2.3956   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -0.8772   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064    1.0254   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8330   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.9742   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482  -12.1388    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803  -11.6793    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538  -11.4030    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -5.0965    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -6.1928   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -1.1686   -4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -1.3172   -5.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -3.3071   -6.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7894   -3.5209   -6.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -1.3878   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3472   -5.5648   -5.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
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  9 17  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -1.3769   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.1327   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7541   -2.2004   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -0.7346   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.6308   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    0.1843   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.6078   -6.8757   -2.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -6.5894   -4.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -6.9547   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -6.6684   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.6930   -3.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -6.8511   -5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -3.8944   -7.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -5.9725   -6.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -6.8156   -7.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -6.9294   -6.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -6.9574   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -6.4469   -4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -7.0974   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -6.5873   -6.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.3614   -7.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -3.1533   -7.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -4.3887   -8.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743   -5.5273   -6.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484   -6.7606   -5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -6.4567   -7.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -6.8951   -8.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -7.6080   -7.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.8430   -7.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -7.2336   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -7.0595   -2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -5.4154   -6.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.0629   -6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6887   -7.9715   -2.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383   -7.4873   -3.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -8.6460   -3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -8.1619   -5.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -7.3921   -2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -8.7412   -5.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -1.3769   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.1327   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -9.9701   -6.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -6.6661   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -9.4005   -6.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.1240   -6.9902 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -7.9021   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -7.0388   -3.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -9.0955   -3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -8.2329   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5118   -0.8768   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -2.2004   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -0.7346   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.6308   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464  -10.4660   -6.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -9.1832   -5.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978  -10.7035   -5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -7.1383   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -6.8058   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027   -3.5645   -6.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -4.8410   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    0.1843   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804   -1.8442   -6.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.4955   -8.1011   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -7.4703   -3.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -8.9883   -2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -8.3575   -4.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469   -7.3421   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -9.1165   -3.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734  -10.7250   -4.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619   -3.6290    0.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -3.7421   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -9.9814   -4.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -8.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.8830   -3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152  -11.3759   -5.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7135  -11.3227   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987  -10.0292   -4.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -6.9258   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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 10 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    5.9444   -8.3343   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -7.0881   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488   -9.5186   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901   -8.2725   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6129   -7.1190   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -9.4878   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.8504   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -10.6437   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4140   -6.1457   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230  -10.4624   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4818   -8.2419   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.7222   -8.1380   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -6.4846   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -8.8245   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -7.1711   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -8.3410    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -5.6636   -5.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9628   -7.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -8.4621    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997   -4.1878   -4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244   -2.0758   -3.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   -4.9168   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -9.0118    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -2.7238   -2.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -8.5218   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -5.5736   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -9.7356    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -6.7896   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -4.9664   -5.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -6.3949   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -6.1972   -6.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -3.1930   -7.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9106   -3.4645   -7.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -4.5077   -8.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -9.0942    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -8.4010   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -7.4597    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -3.7014   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139   -4.9376   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761   -1.3834   -4.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.4831   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571   -2.6081   -5.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -5.6624   -6.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -3.3269   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.6771   -7.9479   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -7.1051   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -8.5302    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -7.6874   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -8.4000   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415   -2.6794   -7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.0460   -7.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -9.6846    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363   -4.0574   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8407   -2.6895   -3.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507   -4.0903   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -4.0159   -0.1208 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -5.8867    0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -8.9694   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -1.4466   -4.1182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -8.0543    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -6.5515   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -9.0844    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -7.5827   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.3008   -7.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -1.9800   -6.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.6772   -8.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -4.7683   -8.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -6.0781   -7.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -5.0319   -8.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276  -10.0877    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -9.0132    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653  -10.5072    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -7.2288   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -3.7359   -5.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -5.0814   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -2.2588   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4389   -3.5552   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103   -2.2317   -4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -4.4139   -6.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -0.5149   -4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
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  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0170   -8.2874   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -6.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -8.9734   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -7.0205    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -6.9680   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -8.3399    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647   -5.6987   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -2.5587   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2658   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -10.3549    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -6.2289   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0598   -1.7374   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -3.1401   -5.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4722   -1.6887   -2.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987   -6.5676   -0.8599 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -5.2047    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -9.0091    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.9106   -6.9803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -8.7887   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -5.3067   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329  -10.0011   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -6.5215    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.1892   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266   -3.5987   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -2.5475   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.2007   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.3670   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2685   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505  -10.7714    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044  -10.9497    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185  -10.3629   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -6.9570   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -5.7701   -3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785   -1.3122   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.0775   -3.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -4.0845   -6.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5958   -3.7861   -4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -4.4299   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -2.1051   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -3.9997   -6.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.8987   -7.6788    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -8.0343   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -8.4340    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -8.7896   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -7.4789   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -8.9894    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -4.4232   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   -1.3769   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.1327   -2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -9.8929    3.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5964   -1.6070   -4.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -3.7537   -5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0574   -0.8956   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4759   -4.5307    0.2538 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.3187   -3.7850    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -9.7273    1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.4926   -6.6380 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -7.2498    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -7.8837   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -8.5864    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -9.2197   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275   -2.4552   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5118   -0.8768   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541   -2.2004   -2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -0.7346   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268   -0.6308   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183  -10.5013    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -8.9133    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294  -10.3970    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -6.7961   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -7.0669   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1867   -1.2106   -5.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   -1.3315   -4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -4.8355   -5.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -3.3348   -6.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -3.4096   -3.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -5.0247   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1488   -4.1222   -5.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5 12  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    2.9996   -8.1933   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -6.8586   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -8.7747   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -7.4399    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -7.2353   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -8.3980   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -9.9360   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -8.9645   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -3.7225   -6.0040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -8.4928   -3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -6.1129    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637  -10.3076   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -10.7611   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -9.4681   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9452   -6.6388   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6469   -4.2239   -6.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5682   -3.7449   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
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  7 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
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 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    7.0037   -7.4033   -3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893   -8.1386   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874   -8.1406   -3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -8.8761   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -7.4022   -2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -8.8771   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.8862   -2.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5821   -0.2702   -3.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600  -10.3276   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809   -1.8224   -5.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -4.1426   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2200   -0.6079   -4.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266   -9.5976   -2.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.7951   -6.6192 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -6.8324   -4.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -8.1436   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -8.1377   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -9.4479   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.7586   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.0795   -3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.0327   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -1.1173   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083    0.0055   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.5821   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034  -10.8574   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1683   -9.6281   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -6.5841   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -7.1281   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -1.5788   -5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1232   -3.6695   -5.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -4.9967   -4.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -2.9257   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    0.2708   -4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110   -3.6059   -7.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    3.0038   -6.6883   -3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -6.6944   -4.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -6.7411   -4.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -6.7473   -5.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -6.6649   -3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -6.7706   -6.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -5.0170   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -6.8461   -7.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -6.6086   -2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286   -5.6062   -0.1070 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -4.3204    0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -6.8235   -7.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -3.5820   -6.8343 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -6.6655   -2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6764   -4.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -6.7594   -5.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -6.7704   -6.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.5010   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -6.8885   -8.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -5.9490   -7.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -7.7313   -6.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -7.1369   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -7.1746   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451   -1.6912   -5.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922   -1.9675   -6.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -4.6331   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -3.9957   -5.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
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  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.6209   -5.9988    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -7.9708    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -6.7227    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -8.6948    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263   -6.6228    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -8.0707    2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -4.0696   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.8814   -2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    0.1633   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -8.0774    4.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   -5.8434   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.1787   -3.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1722   -2.4661   -5.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9356   -0.7690   -3.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.1429   -0.4567 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.2031   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -8.7773    3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -3.5846   -7.0593 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -4.9490    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -8.4653   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -6.2310    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -9.7445    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.3296   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1021    0.1068   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -0.2420   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925    0.3252   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    1.1466   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -8.7570    4.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -7.2342    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -7.7056    4.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -5.0744    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.4923   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -2.6086   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.0769   -3.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9653   -5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -1.6926   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -3.9543   -4.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -5.9310   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -0.3162   -4.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9823   -4.3586   -6.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.4913   -7.3992    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -8.4588   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -8.3779    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -9.4375   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -7.4396   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -9.3971    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -4.0765   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -0.0944   -4.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.1873   -6.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261  -11.3655    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -6.3861   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273   -0.9360   -5.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -2.9012   -1.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -4.4622    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348  -10.3527    0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.5387   -5.2481 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -6.6089    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -8.4982   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -8.3412    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771  -10.2289   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.0582   -5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.5795   -3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    0.8928   -4.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.0407   -7.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -0.7261   -6.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.7993   -6.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516  -12.0632    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054  -11.8969   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039  -10.8966   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -6.0561   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -6.8216   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -2.1820   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.9005   -6.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.9183   -3.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.7714   -5.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -5.4997   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.0542   -4.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6394   -2.9691   -4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
0QI
  -OEChem-08191813463D

 47 47  0     1  0  0  0  0  0999 V2000
    4.7365   -3.7776    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -2.1478   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243   -3.0269    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -1.3971    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -3.3381    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -1.8366    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -3.7973   -3.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -6.2670   -2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.2028   -4.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.4450   -6.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -1.6107    4.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -4.1462   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.3258   -5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -4.2024   -4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   -3.1457   -4.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1300   -5.1778   -1.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2127   -1.1924   -5.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -4.4972   -2.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -6.6154   -3.4429 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.6865   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -6.6902   -2.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -1.1036    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -5.5573   -5.8304 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -4.7037    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.7977   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -3.3744    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710   -0.4707    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    0.2541   -4.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -0.6982   -3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    0.6047   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.0005   -7.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -1.1082   -7.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3617   -6.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.9304    5.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008   -2.6021    4.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.6845    4.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -4.6592   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -3.4801   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -1.8799   -6.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -3.0028   -6.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -3.7290   -5.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068   -4.6506   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.4641   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -5.6477   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.6148   -4.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -4.5320   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -4.7750   -6.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1  19  -1
M  END
$$$$
