9545302
  -OEChem-05302104282D

191190  0     1  0  0  0  0  0999 V2000
   23.6506    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3109    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4449    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1769    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0429    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9090    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7750    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6410    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5070    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3731    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2391    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    7.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1051    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7094    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9124    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0463    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3764   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7784    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5754    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6665   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0651   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8005   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1990   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9774    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1803    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4415    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.6444    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8439   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5104   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.5104    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3075    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5326   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9311    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9345   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3330   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1735    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.3765    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2425    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.0395    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3986    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7971    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0685   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4670   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.9056    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.1085    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9745    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.9745    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.7716    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2646    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.6376    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.8406    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123   -7.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -7.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8405    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4420    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.7951    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.6421    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.4151    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5044   -8.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -9.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7444   -8.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9967    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3952    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 61  1  1  1  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 68  1  0  0  0  0
  3 67  1  0  0  0  0
  3 69  1  0  0  0  0
  4 63  2  0  0  0  0
  5 64  2  0  0  0  0
  6 67  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 10  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 11  1  0  0  0  0
  9 74  1  0  0  0  0
  9 75  1  0  0  0  0
 10 12  1  0  0  0  0
 10 76  1  0  0  0  0
 10 77  1  0  0  0  0
 11 13  1  0  0  0  0
 11 78  1  0  0  0  0
 11 79  1  0  0  0  0
 12 14  1  0  0  0  0
 12 80  1  0  0  0  0
 12 81  1  0  0  0  0
 13 15  1  0  0  0  0
 13 82  1  0  0  0  0
 13 83  1  0  0  0  0
 14 16  1  0  0  0  0
 14 84  1  0  0  0  0
 14 85  1  0  0  0  0
 15 27  1  0  0  0  0
 15 86  1  0  0  0  0
 15 87  1  0  0  0  0
 16 28  1  0  0  0  0
 16 88  1  0  0  0  0
 16 89  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 90  1  0  0  0  0
 17 91  1  0  0  0  0
 18 23  1  0  0  0  0
 18 92  1  0  0  0  0
 18 93  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 94  1  0  0  0  0
 19 95  1  0  0  0  0
 20 24  1  0  0  0  0
 20 96  1  0  0  0  0
 20 97  1  0  0  0  0
 21 25  1  0  0  0  0
 21 98  1  0  0  0  0
 21 99  1  0  0  0  0
 22 26  1  0  0  0  0
 22100  1  0  0  0  0
 22101  1  0  0  0  0
 23 29  1  0  0  0  0
 23102  1  0  0  0  0
 23103  1  0  0  0  0
 24 30  1  0  0  0  0
 24104  1  0  0  0  0
 24105  1  0  0  0  0
 25 31  1  0  0  0  0
 25106  1  0  0  0  0
 25107  1  0  0  0  0
 26 32  1  0  0  0  0
 26108  1  0  0  0  0
 26109  1  0  0  0  0
 27 37  1  0  0  0  0
 27110  1  0  0  0  0
 27111  1  0  0  0  0
 28 38  1  0  0  0  0
 28112  1  0  0  0  0
 28113  1  0  0  0  0
 29 33  1  0  0  0  0
 29114  1  0  0  0  0
 29115  1  0  0  0  0
 30 34  1  0  0  0  0
 30116  1  0  0  0  0
 30117  1  0  0  0  0
 31 35  1  0  0  0  0
 31118  1  0  0  0  0
 31119  1  0  0  0  0
 32 36  1  0  0  0  0
 32120  1  0  0  0  0
 32121  1  0  0  0  0
 33 39  1  0  0  0  0
 33122  1  0  0  0  0
 33123  1  0  0  0  0
 34 40  1  0  0  0  0
 34124  1  0  0  0  0
 34125  1  0  0  0  0
 35 41  1  0  0  0  0
 35126  1  0  0  0  0
 35127  1  0  0  0  0
 36 42  1  0  0  0  0
 36128  1  0  0  0  0
 36129  1  0  0  0  0
 37 44  1  0  0  0  0
 37130  1  0  0  0  0
 37131  1  0  0  0  0
 38 43  1  0  0  0  0
 38132  1  0  0  0  0
 38133  1  0  0  0  0
 39 45  1  0  0  0  0
 39134  1  0  0  0  0
 39135  1  0  0  0  0
 40 46  1  0  0  0  0
 40136  1  0  0  0  0
 40137  1  0  0  0  0
 41 47  1  0  0  0  0
 41138  1  0  0  0  0
 41139  1  0  0  0  0
 42 48  1  0  0  0  0
 42140  1  0  0  0  0
 42141  1  0  0  0  0
 43 49  1  0  0  0  0
 43142  1  0  0  0  0
 43143  1  0  0  0  0
 44 50  1  0  0  0  0
 44144  1  0  0  0  0
 44145  1  0  0  0  0
 45 51  1  0  0  0  0
 45146  1  0  0  0  0
 45147  1  0  0  0  0
 46 52  1  0  0  0  0
 46148  1  0  0  0  0
 46149  1  0  0  0  0
 47 54  1  0  0  0  0
 47150  1  0  0  0  0
 47151  1  0  0  0  0
 48 53  1  0  0  0  0
 48152  1  0  0  0  0
 48153  1  0  0  0  0
 49 55  1  0  0  0  0
 49154  1  0  0  0  0
 49155  1  0  0  0  0
 50 56  1  0  0  0  0
 50156  1  0  0  0  0
 50157  1  0  0  0  0
 51 57  1  0  0  0  0
 51158  1  0  0  0  0
 51159  1  0  0  0  0
 52 58  1  0  0  0  0
 52160  1  0  0  0  0
 52161  1  0  0  0  0
 53 59  1  0  0  0  0
 53162  1  0  0  0  0
 53163  1  0  0  0  0
 54 60  1  0  0  0  0
 54164  1  0  0  0  0
 54165  1  0  0  0  0
 55 62  1  0  0  0  0
 55166  1  0  0  0  0
 55167  1  0  0  0  0
 56 64  1  0  0  0  0
 56168  1  0  0  0  0
 56169  1  0  0  0  0
 57 63  1  0  0  0  0
 57170  1  0  0  0  0
 57171  1  0  0  0  0
 58 65  1  0  0  0  0
 58172  1  0  0  0  0
 58173  1  0  0  0  0
 59 66  1  0  0  0  0
 59174  1  0  0  0  0
 59175  1  0  0  0  0
 60 67  1  0  0  0  0
 60176  1  0  0  0  0
 60177  1  0  0  0  0
 61 68  1  0  0  0  0
 61 69  1  0  0  0  0
 61178  1  0  0  0  0
 62179  1  0  0  0  0
 62180  1  0  0  0  0
 62181  1  0  0  0  0
 65182  1  0  0  0  0
 65183  1  0  0  0  0
 65184  1  0  0  0  0
 66185  1  0  0  0  0
 66186  1  0  0  0  0
 66187  1  0  0  0  0
 68188  1  0  0  0  0
 68189  1  0  0  0  0
 69190  1  0  0  0  0
 69191  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9545302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
62

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2,3-di(nonadecanoyloxy)propyl] docosanoate

> <PUBCHEM_IUPAC_CAS_NAME>
docosanoic acid [(2S)-2,3-bis(1-oxononadecoxy)propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2,3-di(nonadecanoyloxy)propyl] docosanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2,3-di(nonadecanoyloxy)propyl] docosanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2,3-di(nonadecanoyloxy)propyl] docosanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
behenic acid [(2S)-2,3-di(nonadecanoyloxy)propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3/t60-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLOOFUUYHFLIOQ-WDLSKMLESA-N

> <PUBCHEM_XLOGP3_AA>
28.4

> <PUBCHEM_EXACT_MASS>
974.92414161

> <PUBCHEM_MOLECULAR_FORMULA>
C63H122O6

> <PUBCHEM_MOLECULAR_WEIGHT>
975.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
974.92414161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
69

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
61  1  5

$$$$
