177897020
  -OEChem-03232623482D

360379  0     1  0  0  0  0  0999 V2000
   32.4384    2.6988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9643    4.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -9.4090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8775    1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8540   -0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3394    3.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1219   -2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860   -0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8540   -3.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7705    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1062    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7200    2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.3181    0.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7200   -3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880    1.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0487    3.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4880    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8540    1.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1841    1.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8540    3.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4880    1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4880    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4880    4.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6096    4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    7.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.7200    7.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4529    3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536    5.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2749    3.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5746    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6508    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4179    3.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9560    2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   12.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3582  -12.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   12.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2325  -13.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    9.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5641   -9.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2490    6.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0155   -5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   13.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7850  -13.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    4.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3207   -5.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3912    6.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0816   -1.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3334    4.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4858   -1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2559   -0.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1810   -2.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.1529   -1.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1827    2.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860   -2.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6941    3.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.3181    2.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860    3.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    5.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9148    4.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0138    4.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8798    5.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4941    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    9.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8446   -9.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    8.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998  -10.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5541    6.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8588   -6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2345    5.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3868   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0238   -3.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5512    1.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.8834    0.3657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.5723    1.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.5498    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9374   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8280    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2941    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6817   -1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3481   -0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6803   -1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1219   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1332    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880   -0.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.9880   -1.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.8540   -2.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   43.7200   -1.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   43.7200   -0.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   44.5860    0.5926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   45.4521    1.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   43.7200    1.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7436    3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    2.0926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   44.5860    2.5926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.8540    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9993    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880    2.0926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   47.1841    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7200    4.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3044    4.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9880    2.0926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   48.0501    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4880    2.9586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   43.7200    5.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880    3.8246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   40.9880    3.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3539    3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860    5.5926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.4880    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5860    6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6591    4.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2695    4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8075    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3189    4.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8570    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7003    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    6.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6896   -8.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    6.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9083   -7.0713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0432    7.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415   -8.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    6.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -8.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    5.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    8.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290   -8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1440   -6.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489   -7.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    8.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2466   -9.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222    9.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    7.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478   -9.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   11.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3162  -11.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    5.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   10.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3293  -11.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9293    5.2456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5435    0.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9363   11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0758  -10.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -9.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   12.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5391  -12.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1886    6.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092   -9.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547   -9.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   11.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1110  -11.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   11.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5615  -12.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7231    4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7992    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -7.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670  -12.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    5.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650   -5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3373   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   10.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904  -12.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7726    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4674    3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8487    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0055    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    5.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2218   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4902    6.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1806   -1.9612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9438    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6964    7.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9249   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5396    5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2301   -2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    5.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166   -4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0733   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005    6.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386    5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3290   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8671   -4.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6166    1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.0479    0.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.0530    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.0691    1.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.3571    1.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3308   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.6569   -1.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.3159    2.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.5360    2.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.9007    0.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.5746    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.1623   -1.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.8744   -1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.5205    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7234    0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880   -0.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9880   -2.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0548    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.3909   -2.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   44.2569   -1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.7200   -0.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.1219   -3.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1230   -2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.3170   -3.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8219    3.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1230    0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.9890    1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1831    1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2557    2.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0356    2.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    2.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1230    2.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.4555    0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.2525    0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4872    4.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7072    4.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1421   -4.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.9890   -4.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.7621   -3.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.3181   -0.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   46.3181    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1230    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7923    4.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124    4.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.2980    1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   48.3601    2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   48.5871    2.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   47.7401    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.1780    2.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.5080    5.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1094    4.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.6080    3.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.3680    3.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.3909    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8660    3.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6459    3.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.1230    5.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.8680    1.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.0249    4.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.7980    5.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.9510    5.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.1780    2.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.7980    5.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.9890    5.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    4.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   45.4521    7.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0427    5.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7574    5.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9774    5.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8949    2.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4272    3.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8310    4.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6110    3.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7697    3.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2374    2.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    6.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350   -6.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    4.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    5.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6158   -5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334   -5.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    7.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    8.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163   -8.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2933   -8.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    4.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    4.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -6.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241   -6.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077    6.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9555    0.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   10.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8697  -11.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    7.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   -7.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0571    5.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0050   -0.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    7.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929  -10.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   11.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   12.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7299  -11.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007   12.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   11.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365  -13.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7952  -13.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3124    4.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3886    1.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    4.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    3.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    4.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437   -6.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710   -7.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -7.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   12.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6264  -13.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   10.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   10.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   10.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3501  -11.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4744  -11.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4307  -12.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5799    4.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1832    3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652    3.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0533    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9288    3.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814    4.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6561    1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0413    0.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6121    1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1333    2.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3988    2.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1066    4.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9253   -0.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5054    5.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853    4.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1344   -3.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6021   -4.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3623    5.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7699   -1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3031    7.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8242    7.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0897    7.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5108   -3.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   -3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    7.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5602    4.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170   -2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887   -5.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9232    7.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4853   -3.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2284    7.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001    4.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4569   -2.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3286   -4.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 54  1  0  0  0  0
  1 56  1  0  0  0  0
  2 29  2  0  0  0  0
  2 30  2  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3160  1  0  0  0  0
  4161  1  0  0  0  0
  5 79  1  0  0  0  0
  5 85  1  0  0  0  0
  6 86  1  0  0  0  0
  6 90  1  0  0  0  0
  7 85  2  0  0  0  0
 87  8  1  1  0  0  0
  8223  1  0  0  0  0
 90  9  1  1  0  0  0
 91  9  1  6  0  0  0
 88 10  1  1  0  0  0
 10225  1  0  0  0  0
 13 93  1  0  0  0  0
 13 97  1  0  0  0  0
 92 14  1  1  0  0  0
 14241  1  0  0  0  0
 15 95  2  0  0  0  0
 16 98  1  0  0  0  0
 16101  1  0  0  0  0
 17 99  1  0  0  0  0
 17104  1  0  0  0  0
 18101  1  0  0  0  0
 18109  1  0  0  0  0
101 19  1  6  0  0  0
 19255  1  0  0  0  0
 20102  2  0  0  0  0
 21103  2  0  0  0  0
105 22  1  1  0  0  0
 22259  1  0  0  0  0
107 23  1  6  0  0  0
 23263  1  0  0  0  0
110 24  1  6  0  0  0
 24264  1  0  0  0  0
 25111  1  0  0  0  0
 25115  1  0  0  0  0
 26114  1  0  0  0  0
 26267  1  0  0  0  0
 27114  2  0  0  0  0
 28115  2  0  0  0  0
 31118  1  0  0  0  0
 31120  1  0  0  0  0
 32119  1  0  0  0  0
 32121  1  0  0  0  0
 33120  2  0  0  0  0
 34121  2  0  0  0  0
 35162  1  0  0  0  0
 35170  1  0  0  0  0
 36163  1  0  0  0  0
 36171  1  0  0  0  0
156 37  1  6  0  0  0
 37317  1  0  0  0  0
157 38  1  1  0  0  0
 38318  1  0  0  0  0
 39154  2  0  0  0  0
 40155  2  0  0  0  0
 41172  1  0  0  0  0
 41182  1  0  0  0  0
 42173  1  0  0  0  0
 42183  1  0  0  0  0
 43170  2  0  0  0  0
 44171  2  0  0  0  0
 45172  2  0  0  0  0
 46173  2  0  0  0  0
 47174  2  0  0  0  0
 48175  2  0  0  0  0
 49190  2  0  0  0  0
 50191  2  0  0  0  0
 51 53  1  0  0  0  0
 51 82  1  0  0  0  0
 51 84  1  0  0  0  0
 52 53  2  0  0  0  0
 52 83  1  0  0  0  0
 54 85  1  0  0  0  0
 54219  1  0  0  0  0
 89 55  1  6  0  0  0
 55 95  1  0  0  0  0
 55224  1  0  0  0  0
 56 94  1  0  0  0  0
 56226  1  0  0  0  0
 96 57  1  6  0  0  0
 57102  1  0  0  0  0
 57242  1  0  0  0  0
 97 58  1  1  0  0  0
 58103  1  0  0  0  0
 58243  1  0  0  0  0
112 59  1  1  0  0  0
 59265  1  0  0  0  0
 59266  1  0  0  0  0
 60115  1  0  0  0  0
 60268  1  0  0  0  0
 61116  1  0  0  0  0
 61117  1  0  0  0  0
 62120  1  0  0  0  0
150 62  1  1  0  0  0
 62291  1  0  0  0  0
 63121  1  0  0  0  0
151 63  1  6  0  0  0
 63292  1  0  0  0  0
 64132  1  0  0  0  0
 64140  1  0  0  0  0
 64154  1  0  0  0  0
 65133  1  0  0  0  0
 65141  1  0  0  0  0
 65155  1  0  0  0  0
 66138  2  0  0  0  0
 66142  1  0  0  0  0
 67139  2  0  0  0  0
 67143  1  0  0  0  0
124 68  1  1  0  0  0
 68172  1  0  0  0  0
 68295  1  0  0  0  0
125 69  1  6  0  0  0
 69173  1  0  0  0  0
 69296  1  0  0  0  0
 70174  1  0  0  0  0
184 70  1  6  0  0  0
 70337  1  0  0  0  0
 71175  1  0  0  0  0
185 71  1  1  0  0  0
 71338  1  0  0  0  0
 72190  1  0  0  0  0
 72196  1  0  0  0  0
 72355  1  0  0  0  0
 73191  1  0  0  0  0
 73197  1  0  0  0  0
 73356  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 74202  1  6  0  0  0
 75 76  1  0  0  0  0
 75 78  1  0  0  0  0
 75203  1  6  0  0  0
 76 79  1  1  0  0  0
 76204  1  0  0  0  0
 77 80  1  0  0  0  0
 77205  1  0  0  0  0
 77206  1  0  0  0  0
 78 81  1  0  0  0  0
 78207  1  0  0  0  0
 78208  1  0  0  0  0
 79209  1  0  0  0  0
 79210  1  0  0  0  0
 80 82  1  0  0  0  0
 80211  1  0  0  0  0
 80212  1  0  0  0  0
 81 83  1  0  0  0  0
 81213  1  0  0  0  0
 81214  1  0  0  0  0
 82 83  2  0  0  0  0
 86 84  1  1  0  0  0
 84215  1  0  0  0  0
 84216  1  0  0  0  0
 86 87  1  0  0  0  0
 86217  1  0  0  0  0
 87 88  1  0  0  0  0
 87218  1  0  0  0  0
 88 89  1  0  0  0  0
 88220  1  0  0  0  0
 89 90  1  0  0  0  0
 89221  1  0  0  0  0
 90222  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  1  0  0  0  0
 91227  1  0  0  0  0
 92 96  1  0  0  0  0
 92228  1  0  0  0  0
 93 98  1  1  0  0  0
 93229  1  0  0  0  0
 94 99  1  0  0  0  0
 94230  1  0  0  0  0
 94231  1  0  0  0  0
 95100  1  0  0  0  0
 96 97  1  0  0  0  0
 96232  1  0  0  0  0
 97233  1  0  0  0  0
 98234  1  0  0  0  0
 98235  1  0  0  0  0
 99236  1  0  0  0  0
 99237  1  0  0  0  0
100238  1  0  0  0  0
100239  1  0  0  0  0
100240  1  0  0  0  0
101105  1  0  0  0  0
102106  1  0  0  0  0
103108  1  0  0  0  0
104111  1  0  0  0  0
104244  1  0  0  0  0
104245  1  0  0  0  0
105107  1  0  0  0  0
105246  1  0  0  0  0
106247  1  0  0  0  0
106248  1  0  0  0  0
106249  1  0  0  0  0
107110  1  0  0  0  0
107250  1  0  0  0  0
108112  1  0  0  0  0
108251  1  0  0  0  0
108252  1  0  0  0  0
109110  1  0  0  0  0
109113  1  6  0  0  0
109253  1  0  0  0  0
110254  1  0  0  0  0
111256  1  0  0  0  0
111257  1  0  0  0  0
112114  1  0  0  0  0
112258  1  0  0  0  0
113260  1  0  0  0  0
113261  1  0  0  0  0
113262  1  0  0  0  0
116118  1  0  0  0  0
116269  1  0  0  0  0
116270  1  0  0  0  0
117119  1  0  0  0  0
117271  1  0  0  0  0
117272  1  0  0  0  0
118273  1  0  0  0  0
118274  1  0  0  0  0
119275  1  0  0  0  0
119276  1  0  0  0  0
122124  1  0  0  0  0
122126  2  0  0  0  0
122128  1  0  0  0  0
123125  1  0  0  0  0
123127  2  0  0  0  0
123129  1  0  0  0  0
124130  1  0  0  0  0
124277  1  0  0  0  0
125131  1  0  0  0  0
125278  1  0  0  0  0
126132  1  0  0  0  0
126138  1  0  0  0  0
127133  1  0  0  0  0
127139  1  0  0  0  0
128135  2  0  0  0  0
128142  1  0  0  0  0
129137  2  0  0  0  0
129143  1  0  0  0  0
130134  1  0  0  0  0
130279  1  0  0  0  0
130280  1  0  0  0  0
131136  1  0  0  0  0
131281  1  0  0  0  0
131282  1  0  0  0  0
132283  1  0  0  0  0
132284  1  0  0  0  0
133285  1  0  0  0  0
133286  1  0  0  0  0
134135  1  0  0  0  0
134287  1  0  0  0  0
134288  1  0  0  0  0
135146  1  0  0  0  0
136137  1  0  0  0  0
136289  1  0  0  0  0
136290  1  0  0  0  0
137147  1  0  0  0  0
138140  1  0  0  0  0
139141  1  0  0  0  0
140148  2  0  0  0  0
141149  2  0  0  0  0
142158  2  0  0  0  0
143159  2  0  0  0  0
144148  1  0  0  0  0
144152  2  0  0  0  0
144156  1  0  0  0  0
145149  1  0  0  0  0
145153  2  0  0  0  0
145157  1  0  0  0  0
146160  2  0  0  0  0
146168  1  0  0  0  0
147161  2  0  0  0  0
147169  1  0  0  0  0
148293  1  0  0  0  0
149294  1  0  0  0  0
150166  1  0  0  0  0
150174  1  0  0  0  0
150297  1  0  0  0  0
151167  1  0  0  0  0
151175  1  0  0  0  0
151298  1  0  0  0  0
152154  1  0  0  0  0
152162  1  0  0  0  0
153155  1  0  0  0  0
153163  1  0  0  0  0
156164  1  0  0  0  0
156170  1  0  0  0  0
157165  1  0  0  0  0
157171  1  0  0  0  0
158160  1  0  0  0  0
158299  1  0  0  0  0
159161  1  0  0  0  0
159300  1  0  0  0  0
162301  1  0  0  0  0
162302  1  0  0  0  0
163303  1  0  0  0  0
163304  1  0  0  0  0
164176  1  0  0  0  0
164305  1  0  0  0  0
164306  1  0  0  0  0
165177  1  0  0  0  0
165307  1  0  0  0  0
165308  1  0  0  0  0
166178  1  0  0  0  0
166179  1  0  0  0  0
166309  1  0  0  0  0
167180  1  0  0  0  0
167181  1  0  0  0  0
167310  1  0  0  0  0
168311  1  0  0  0  0
168312  1  0  0  0  0
168313  1  0  0  0  0
169314  1  0  0  0  0
169315  1  0  0  0  0
169316  1  0  0  0  0
176319  1  0  0  0  0
176320  1  0  0  0  0
176321  1  0  0  0  0
177322  1  0  0  0  0
177323  1  0  0  0  0
177324  1  0  0  0  0
178325  1  0  0  0  0
178326  1  0  0  0  0
178327  1  0  0  0  0
179328  1  0  0  0  0
179329  1  0  0  0  0
179330  1  0  0  0  0
180331  1  0  0  0  0
180332  1  0  0  0  0
180333  1  0  0  0  0
181334  1  0  0  0  0
181335  1  0  0  0  0
181336  1  0  0  0  0
182186  1  0  0  0  0
182339  1  0  0  0  0
182340  1  0  0  0  0
183187  1  0  0  0  0
183341  1  0  0  0  0
183342  1  0  0  0  0
184188  1  0  0  0  0
184190  1  0  0  0  0
184343  1  0  0  0  0
185189  1  0  0  0  0
185191  1  0  0  0  0
185344  1  0  0  0  0
186192  2  0  0  0  0
186193  1  0  0  0  0
187194  2  0  0  0  0
187195  1  0  0  0  0
188345  1  0  0  0  0
188346  1  0  0  0  0
188347  1  0  0  0  0
189348  1  0  0  0  0
189349  1  0  0  0  0
189350  1  0  0  0  0
192198  1  0  0  0  0
192351  1  0  0  0  0
193199  2  0  0  0  0
193352  1  0  0  0  0
194200  1  0  0  0  0
194353  1  0  0  0  0
195201  2  0  0  0  0
195354  1  0  0  0  0
196198  2  0  0  0  0
196199  1  0  0  0  0
197200  2  0  0  0  0
197201  1  0  0  0  0
198357  1  0  0  0  0
199358  1  0  0  0  0
200359  1  0  0  0  0
201360  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
177897020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
7160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
55

> <PUBCHEM_CACTVS_HBOND_DONOR>
25

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
57

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//4BgAAAAAAAAAAAAGAAAAWLFgAA8eNGjQAAYAHjx/gAAHwAYSAAADXzxng8yyPPIFgCqAyXyXDKChCQhkiAY2KH4fNkbdn7A8bm/cAhn9gHf+Qf38O8OiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(4R,5S,6S)-5-[2-[2-[bis[2-[[(1S)-1-[[(1S)-2-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]anilino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyloxy]ethyl]sulfamoylcarbamoyloxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[[(2S,3S,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]amino]-2-amino-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(4R,5S,6S)-5-[[[2-[2-[[bis[2-[[[(2S)-1-[[(2S)-1-[4-[[[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-oxomethoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-oxomethoxy]ethyl]sulfamoylamino]-oxomethoxy]ethoxy]ethylsulfamoylamino]-oxomethoxy]methyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-4,5-dihydroxy-2-oxanyl]oxy]-4-hydroxy-6-[[(2S,3S,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3-acetamido-6-[[(4<I>R</I>,5<I>S</I>,6<I>S</I>)-5-[2-[2-[bis[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[4-[[(10<I>S</I>,23<I>S</I>)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0<SUP>2,14</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>20,24</SUP>]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoylcarbamoyloxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.0<SUP>4,6</SUP>]dodeca-1(9),11-dien-10-yl]methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(4R,5S,6S)-5-[2-[2-[bis[2-[[(2S)-1-[[(2S)-1-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoylcarbamoyloxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,3S,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(4R,5S,6S)-5-[2-[2-[bis[2-[[(2S)-1-[[(2S)-1-[[4-[[(10S,23S)-10-ethyl-18-fluoranyl-19-methyl-10-oxidanyl-5,9-bis(oxidanylidene)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyloxy]ethyl]sulfamoylcarbamoyloxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6S)-6-methyl-2,3,4,5-tetrakis(oxidanyl)oxan-2-yl]oxymethyl]-4-oxidanyl-oxan-2-yl]amino]-2-azanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(4R,5S,6S)-5-[2-[2-[bis[2-[[(1S)-1-[[(1S)-2-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-5,9-diketo-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]anilino]-2-keto-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]carbamoyloxy]ethyl]sulfamoylcarbamoyloxy]ethoxy]ethylsulfamoylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]methyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-[[(2S,3S,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]amino]-2-amino-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C128H159F2N23O46S2/c1-14-126(179)76-40-87-98-71(45-151(87)114(167)74(76)51-190-118(126)171)94-82(29-24-67-56(7)78(129)42-84(139-98)92(67)94)141-120(173)192-48-63-16-20-65(21-17-63)137-109(163)58(9)133-111(165)96(54(3)4)144-122(175)187-36-33-150(34-37-188-123(176)145-97(55(5)6)112(166)134-59(10)110(164)138-66-22-18-64(19-23-66)49-193-121(174)142-83-30-25-68-57(8)79(130)43-85-93(68)95(83)72-46-152-88(99(72)140-85)41-77-75(115(152)168)52-191-119(172)127(77,180)15-2)201(184,185)148-125(178)189-39-38-186-35-32-132-200(182,183)147-124(177)194-50-73-69-26-28-81-86(31-27-70(69)73)153(149-146-81)47-89-103(158)104(159)101(136-62(13)155)117(197-89)198-107-90(53-195-128(181)108(162)106(161)102(157)60(11)199-128)196-113(100(105(107)160)135-61(12)154)143-91(156)44-80(131)116(169)170/h16-23,40-43,54-55,58-60,69-70,73,80,82-83,89-90,96-97,100-108,113,117,132,157-162,179-181H,14-15,24-39,44-53,131H2,1-13H3,(H,133,165)(H,134,166)(H,135,154)(H,136,155)(H,137,163)(H,138,164)(H,141,173)(H,142,174)(H,143,156)(H,144,175)(H,145,176)(H,147,177)(H,148,178)(H,169,170)/t58-,59-,60-,69+,70-,73+,80-,82-,83-,89+,90+,96-,97-,100+,101+,102+,103-,104+,105+,106+,107+,108-,113+,117-,126-,127-,128-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQAOJDNLXKBGQU-XRERPKMZSA-N

> <PUBCHEM_XLOGP3_AA>
-5.1

> <PUBCHEM_EXACT_MASS>
2857.0252582

> <PUBCHEM_MOLECULAR_FORMULA>
C128H159F2N23O46S2

> <PUBCHEM_MOLECULAR_WEIGHT>
2857.9

> <PUBCHEM_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)OCCN(CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC8=CC=C(C=C8)COC(=O)N[C@H]9CCC1=C2C9=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=NC2=CC(=C1C)F)S(=O)(=O)NC(=O)OCCOCCNS(=O)(=O)NC(=O)OC[C@@H]1[C@H]2[C@@H]1CCC1=C(CC2)N=NN1C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)NC(=O)C[C@@H](C(=O)O)N)CO[C@]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)OCCN(CCOC(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC8=CC=C(C=C8)COC(=O)NC9CCC1=C2C9=C3CN4C(=CC5=C(C4=O)COC(=O)C5(CC)O)C3=NC2=CC(=C1C)F)S(=O)(=O)NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC1C2C1CCC1=C(CC2)N=NN1CC1C(C(C(C(O1)OC1C(OC(C(C1O)NC(=O)C)NC(=O)CC(C(=O)O)N)COC1(C(C(C(C(O1)C)O)O)O)O)NC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
984

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
2856.0219033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
201

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
27

> <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>
88  10  5
109  113  6
122  126  8
122  128  8
123  127  8
123  129  8
126  138  8
127  139  8
128  135  8
128  142  8
129  137  8
129  143  8
135  146  8
137  147  8
92  14  5
140  148  8
141  149  8
142  158  8
143  159  8
144  148  8
144  152  8
145  149  8
145  153  8
146  160  8
147  161  8
152  154  8
153  155  8
158  160  8
159  161  8
186  192  8
186  193  8
187  194  8
187  195  8
101  19  6
192  198  8
193  199  8
194  200  8
195  201  8
196  198  8
196  199  8
197  200  8
197  201  8
105  22  5
107  23  6
110  24  6
156  37  6
157  38  5
51  53  8
51  82  8
52  53  8
52  83  8
89  55  6
96  57  6
97  58  5
112  59  5
150  62  5
151  63  6
64  140  8
64  154  8
65  141  8
65  155  8
66  138  8
66  142  8
67  139  8
67  143  8
124  68  5
125  69  6
184  70  6
185  71  5
74  202  6
75  203  6
76  79  5
87  8  5
82  83  8
86  84  5
90  9  5
91  9  6
93  98  5

$$$$
