169445405
  -OEChem-04292400222D

198202  0     1  0  0  0  0  0999 V2000
   10.2424   -2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9745   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -4.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405    1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713   -5.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065    3.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3166   -3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386    0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -3.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -4.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3754    5.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    4.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424    0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -6.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996   -6.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0746    7.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6610    3.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -3.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -4.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9005   -1.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6889   -4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726   -1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126   -8.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8042    8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    3.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -5.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9745    2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -7.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7022    6.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3602    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065   -2.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728   -2.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386    2.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -7.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1050    6.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085   -2.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9745   -2.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8405   -2.1170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7065    0.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8405   -1.1170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1085   -1.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6149   -3.2095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5726    0.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3141   -4.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5997   -3.3831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9721   -3.9754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5726    1.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8405    0.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2990   -5.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7065    2.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0486    4.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6865   -5.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0437   -6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4058    5.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2424   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0334    4.4964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0589   -6.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9745    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478    6.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9417   -5.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -5.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3597   -4.3943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7326    6.2021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6761    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726   -4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -7.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1706    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0158   -5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4470    7.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789    3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3046   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -6.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424   -7.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0594    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134   -6.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4318    7.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0941    3.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0030    4.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -7.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   -8.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4014    8.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9878    5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085   -2.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4996   -3.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -2.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2435    0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774   -1.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085   -0.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -2.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1095    1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262   -5.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876   -2.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7600   -3.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5726    2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3036    1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -5.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1696    2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4471    3.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -6.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -6.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0072    5.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318   -0.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0304   -1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2435   -2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    4.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -5.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5760   -0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3730   -0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9598    6.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -6.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3402   -5.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -4.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -1.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582   -3.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3341    6.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392    3.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882    3.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872   -7.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -3.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -2.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4944    6.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2626   -4.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1095   -4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8826   -3.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562   -0.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616    0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -0.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806    1.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076    2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8606    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332   -5.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279   -5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5984   -5.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9946   -1.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8415   -1.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6146   -0.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -2.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -2.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -3.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -7.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -6.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -6.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5395    7.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424    8.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    8.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    4.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4835    3.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2018    3.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964    1.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764    2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564    1.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -7.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -7.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9324    1.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178   -8.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   -9.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -8.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9841    8.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6135    8.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8188    8.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0954    4.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    5.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801    5.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 44  1  1  6  0  0  0
 53  1  1  1  0  0  0
 47  2  1  1  0  0  0
 48  2  1  1  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 53  1  0  0  0  0
  4 57  1  0  0  0  0
  5 56  1  0  0  0  0
  5 58  1  0  0  0  0
 52  6  1  6  0  0  0
 60  6  1  1  0  0  0
 58  7  1  6  0  0  0
 59  7  1  1  0  0  0
 45  8  1  1  0  0  0
  8 77  1  0  0  0  0
 51  9  1  6  0  0  0
  9 78  1  0  0  0  0
 54 10  1  1  0  0  0
 10 79  1  0  0  0  0
 11 60  1  0  0  0  0
 11 70  1  0  0  0  0
 12 64  1  0  0  0  0
 12 71  1  0  0  0  0
 62 13  1  6  0  0  0
 13 86  1  0  0  0  0
 14 63  1  0  0  0  0
 14 87  1  0  0  0  0
 65 15  1  1  0  0  0
 15 89  1  0  0  0  0
 16 66  1  0  0  0  0
 16 91  1  0  0  0  0
 17 68  1  0  0  0  0
 17 92  1  0  0  0  0
 69 18  1  6  0  0  0
 18 93  1  0  0  0  0
 71 19  1  6  0  0  0
 19 94  1  0  0  0  0
 20 72  1  0  0  0  0
 20 99  1  0  0  0  0
 21 74  1  0  0  0  0
 21104  1  0  0  0  0
 22 73  2  0  0  0  0
 23 75  2  0  0  0  0
 24 76  2  0  0  0  0
 25 77  2  0  0  0  0
 26 78  2  0  0  0  0
 27 79  2  0  0  0  0
 28 81  2  0  0  0  0
 29 85  2  0  0  0  0
 30 86  2  0  0  0  0
 31 87  2  0  0  0  0
 32 89  2  0  0  0  0
 33 91  2  0  0  0  0
 34 92  2  0  0  0  0
 35 93  2  0  0  0  0
 36 94  2  0  0  0  0
 37 99  2  0  0  0  0
 38104  2  0  0  0  0
 46 39  1  6  0  0  0
 39 73  1  0  0  0  0
 39129  1  0  0  0  0
 50 40  1  6  0  0  0
 40 75  1  0  0  0  0
 40138  1  0  0  0  0
 55 41  1  1  0  0  0
 41 76  1  0  0  0  0
 41140  1  0  0  0  0
 61 42  1  6  0  0  0
 42 81  1  0  0  0  0
 42144  1  0  0  0  0
 67 43  1  1  0  0  0
 43 85  1  0  0  0  0
 43147  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 44108  1  0  0  0  0
 45 46  1  0  0  0  0
 45109  1  0  0  0  0
 46 48  1  0  0  0  0
 46110  1  0  0  0  0
 47 51  1  0  0  0  0
 47 56  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 49 63  1  1  0  0  0
 49113  1  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50114  1  0  0  0  0
 51 55  1  0  0  0  0
 51115  1  0  0  0  0
 52 54  1  0  0  0  0
 52 57  1  0  0  0  0
 52116  1  0  0  0  0
 53117  1  0  0  0  0
 54118  1  0  0  0  0
 55 58  1  0  0  0  0
 55119  1  0  0  0  0
 56 66  1  6  0  0  0
 56120  1  0  0  0  0
 57 68  1  1  0  0  0
 57121  1  0  0  0  0
 58122  1  0  0  0  0
 59 62  1  0  0  0  0
 59 64  1  0  0  0  0
 59123  1  0  0  0  0
 60 61  1  0  0  0  0
 60124  1  0  0  0  0
 61 65  1  0  0  0  0
 61125  1  0  0  0  0
 62 67  1  0  0  0  0
 62126  1  0  0  0  0
 63127  1  0  0  0  0
 63128  1  0  0  0  0
 64 72  1  6  0  0  0
 64130  1  0  0  0  0
 65 69  1  0  0  0  0
 65131  1  0  0  0  0
 66132  1  0  0  0  0
 66133  1  0  0  0  0
 67 71  1  0  0  0  0
 67134  1  0  0  0  0
 68135  1  0  0  0  0
 68136  1  0  0  0  0
 69 70  1  0  0  0  0
 69137  1  0  0  0  0
 70 74  1  1  0  0  0
 70139  1  0  0  0  0
 71141  1  0  0  0  0
 72142  1  0  0  0  0
 72143  1  0  0  0  0
 73 80  1  0  0  0  0
 74145  1  0  0  0  0
 74146  1  0  0  0  0
 75 82  1  0  0  0  0
 76 83  1  0  0  0  0
 77 84  1  0  0  0  0
 78 88  1  0  0  0  0
 79 90  1  0  0  0  0
 80148  1  0  0  0  0
 80149  1  0  0  0  0
 80150  1  0  0  0  0
 81 95  1  0  0  0  0
 82151  1  0  0  0  0
 82152  1  0  0  0  0
 82153  1  0  0  0  0
 83154  1  0  0  0  0
 83155  1  0  0  0  0
 83156  1  0  0  0  0
 84157  1  0  0  0  0
 84158  1  0  0  0  0
 84159  1  0  0  0  0
 85 96  1  0  0  0  0
 86 97  1  0  0  0  0
 87 98  1  0  0  0  0
 88160  1  0  0  0  0
 88161  1  0  0  0  0
 88162  1  0  0  0  0
 89100  1  0  0  0  0
 90163  1  0  0  0  0
 90164  1  0  0  0  0
 90165  1  0  0  0  0
 91101  1  0  0  0  0
 92102  1  0  0  0  0
 93103  1  0  0  0  0
 94105  1  0  0  0  0
 95166  1  0  0  0  0
 95167  1  0  0  0  0
 95168  1  0  0  0  0
 96169  1  0  0  0  0
 96170  1  0  0  0  0
 96171  1  0  0  0  0
 97172  1  0  0  0  0
 97173  1  0  0  0  0
 97174  1  0  0  0  0
 98175  1  0  0  0  0
 98176  1  0  0  0  0
 98177  1  0  0  0  0
 99106  1  0  0  0  0
100178  1  0  0  0  0
100179  1  0  0  0  0
100180  1  0  0  0  0
101181  1  0  0  0  0
101182  1  0  0  0  0
101183  1  0  0  0  0
102187  1  0  0  0  0
102188  1  0  0  0  0
102189  1  0  0  0  0
103184  1  0  0  0  0
103185  1  0  0  0  0
103186  1  0  0  0  0
104107  1  0  0  0  0
105190  1  0  0  0  0
105191  1  0  0  0  0
105192  1  0  0  0  0
106193  1  0  0  0  0
106194  1  0  0  0  0
106195  1  0  0  0  0
107196  1  0  0  0  0
107197  1  0  0  0  0
107198  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169445405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
38

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
42

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAHgAQAAAACDzxgAcCCALABAAIAAGQGAAAAAAAAAAAAIAIAAATAAIAgAAnAAAHFgCWAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4-acetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4-acetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4-acetoxy-tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3S,4R,5R,6S)-5-acetamido-3-[[(2R,3S,4S,5R,6S)-3-acetamido-5-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-4-acetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-6-[[(2S,3R,4S,5S,6R)-5-acetamido-6-[[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)-3-oxanyl]oxy]-4-acetyloxy-2-(acetyloxymethyl)-3-oxanyl]oxy]-4-acetyloxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-5-acetamido-3-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3-acetamido-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-acetamido-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxy-oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,3S,4R,5R,6S)-5-acetamido-3-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4-acetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4-acetoxy-2-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4-acetoxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C64H91N5O38/c1-23(70)65-45-56(94-35(13)82)51(41(19-88-29(7)76)99-60(45)98-39(17)86)104-62-47(67-25(3)72)58(96-37(15)84)53(43(101-62)21-90-31(9)78)106-64-49(69-27(5)74)59(97-38(16)85)54(44(103-64)22-91-32(10)79)107-63-48(68-26(4)73)57(95-36(14)83)52(42(102-63)20-89-30(8)77)105-61-46(66-24(2)71)55(93-34(12)81)50(92-33(11)80)40(100-61)18-87-28(6)75/h40-64H,18-22H2,1-17H3,(H,65,70)(H,66,71)(H,67,72)(H,68,73)(H,69,74)/t40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,56-,57+,58+,59-,60-,61+,62-,63-,64+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VIDMPHZNXIQDAH-PYVODUEVSA-N

> <PUBCHEM_XLOGP3_AA>
-4.8

> <PUBCHEM_EXACT_MASS>
1537.5342035

> <PUBCHEM_MOLECULAR_FORMULA>
C64H91N5O38

> <PUBCHEM_MOLECULAR_WEIGHT>
1538.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)NC(=O)C)OC3C(OC(C(C3OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
544

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1537.5342035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
107

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
25

> <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>
44  1  6
53  1  5
54  10  5
62  13  6
65  15  5
69  18  6
71  19  6
47  2  5
48  2  5
46  39  6
50  40  6
55  41  5
61  42  6
67  43  5
49  63  5
56  66  6
57  68  5
52  6  6
60  6  5
64  72  6
58  7  6
59  7  5
70  74  5
45  8  5
51  9  6

$$$$
