
 CID 53325329

269270  0  0  0  0  0  0  0  0999 V2000
   12.7777    8.5676  -11.3836 C   0  0  0  0  0
   12.0019    9.3748  -10.3385 C   0  0  0  0  0
   11.3895   10.6118  -10.9975 C   0  0  0  0  0
   10.9424    8.4730   -9.6625 C   0  0  0  0  0
   10.1959    9.1394   -8.4882 C   0  0  0  0  0
    8.7937    9.5829   -8.9858 C   0  0  0  0  0
    8.5703   10.7837   -9.1885 O   0  0  0  0  0
    7.7937    8.7407   -9.3692 N   0  0  0  0  0
    7.4148    7.3470   -9.0501 C   0  0  0  0  0
    8.5105    6.2979   -9.2585 C   0  0  0  0  0
    7.9851    4.8592   -9.1900 C   0  0  0  0  0
    9.1222    3.8561   -9.4109 C   0  0  0  0  0
    8.6213    2.4157   -9.3330 C   0  0  0  0  0
    9.7277    1.4891   -9.5464 N   0  0  0  0  0
    6.8479    7.3901   -7.6246 C   0  0  0  0  0
    7.6097    7.3791   -6.6519 O   0  0  0  0  0
    5.5375    7.6478   -7.3588 N   0  0  0  0  0
    4.3053    7.5530   -8.1644 C   0  0  0  0  0
    4.2983    8.3500   -9.4651 C   0  0  0  0  0
    2.8658    8.5996   -9.8689 C   0  0  0  0  0
    2.1222    7.7076  -10.2614 O   0  0  0  0  0
    2.4223    9.8766   -9.7224 N   0  0  0  0  0
    4.0143    6.0610   -8.4042 C   0  0  0  0  0
    4.7285    5.3902   -9.1538 O   0  0  0  0  0
    3.0167    5.4183   -7.7307 N   0  0  0  0  0
    2.1298    5.8666   -6.6450 C   0  0  0  0  0
    2.8752    6.3013   -5.3799 C   0  0  0  0  0
    1.9659    6.2988   -4.1488 C   0  0  0  0  0
    2.7301    6.7646   -2.9354 C   0  0  0  0  0
    3.2220    5.9957   -2.1196 O   0  0  0  0  0
    2.8947    8.1135   -2.8358 N   0  0  0  0  0
    1.1190    6.9107   -7.1593 C   0  0  0  0  0
    0.9041    7.9860   -6.6090 O   0  0  0  0  0
    0.3940    6.5190   -8.2494 N   0  0  0  0  0
   10.1117    8.3333   -7.2642 N   0  0  0  0  0
   10.9668    8.2344   -6.2091 C   0  0  0  0  0
   10.4936    7.9493   -5.1020 O   0  0  0  0  0
   12.4852    8.4481   -6.3157 C   0  0  0  0  0
   13.1597    7.4792   -7.2954 C   0  0  0  0  0
   14.5298    7.0075   -6.7894 C   0  0  0  0  0
   15.1651    6.0199   -7.7712 C   0  0  0  0  0
   16.5004    5.4949   -7.2479 C   0  0  0  0  0
   17.0837    4.5670   -8.2081 N   0  0  0  0  0
   12.8351    9.8404   -6.5597 N   0  0  0  0  0
   12.8948   10.9103   -5.7242 C   0  0  0  0  0
   13.1617   11.9967   -6.2509 O   0  0  0  0  0
   12.5212   10.8702   -4.2182 C   0  0  0  0  0
   11.0296   11.2263   -4.0514 C   0  0  0  0  0
   10.8318   12.2803   -2.9541 C   0  0  0  0  0
    9.3517   12.5221   -2.6564 C   0  0  0  0  0
    9.2036   13.6737   -1.7891 N   0  0  0  0  0
    8.9533   14.9310   -2.2144 C   0  0  0  0  0
    8.2616   15.2955   -3.2304 N   0  0  0  0  0
    9.5016   15.8616   -1.4114 N   0  0  0  0  0
   12.8325    9.6311   -3.5118 N   0  0  0  0  0
   14.0049    9.1537   -3.0184 C   0  0  0  0  0
   14.0000    8.0016   -2.5684 O   0  0  0  0  0
   15.2801   10.0083   -2.8654 C   0  0  0  0  0
   15.7268   10.8194   -4.0686 C   0  0  0  0  0
   15.1517   10.8283   -1.6641 N   0  0  0  0  0
   15.6041   10.5936   -0.3995 C   0  0  0  0  0
   15.1196   11.2742    0.5103 O   0  0  0  0  0
   16.6927    9.5546   -0.0747 C   0  0  0  0  0
   16.1839    8.1145   -0.1930 C   0  0  0  0  0
   16.9700    7.2647    0.6473 O   0  0  0  0  0
   17.9014    9.8078   -0.8689 N   0  0  0  0  0
   18.9160   10.6761   -0.5943 C   0  0  0  0  0
   19.7088   10.9414   -1.5026 O   0  0  0  0  0
   19.1038   11.2317    0.8376 C   0  0  0  0  0
   19.7496   10.1362    1.7009 C   0  0  0  0  0
   19.7287   10.4806    3.1901 C   0  0  0  0  0
   20.3133    9.3524    4.0414 C   0  0  0  0  0
   20.2493    9.7005    5.5283 C   0  0  0  0  0
   20.8233    8.6217    6.3238 N   0  0  0  0  0
   19.9796   12.4076    0.7396 N   0  0  0  0  0
   19.6820   13.7345    0.8177 C   0  0  0  0  0
   20.4031   14.5213    0.1962 O   0  0  0  0  0
   18.4585   14.2741    1.5920 C   0  0  0  0  0
   17.2055   14.2088    0.7113 C   0  0  0  0  0
   15.9896   14.8598    1.3769 C   0  0  0  0  0
   14.7655   14.7877    0.4691 C   0  0  0  0  0
   13.6200   15.3864    1.1217 N   0  0  0  0  0
   12.3828   15.4044    0.5826 C   0  0  0  0  0
   12.0557   15.1868   -0.6408 N   0  0  0  0  0
   11.4382   15.6996    1.4923 N   0  0  0  0  0
   18.2701   13.5966    2.8705 N   0  0  0  0  0
   18.8128   13.8491    4.0892 C   0  0  0  0  0
   18.5199   13.0692    5.0036 O   0  0  0  0  0
   19.6508   15.1084    4.4039 C   0  0  0  0  0
   20.8779   15.3098    3.5302 C   0  0  0  0  0
   18.7862   16.2897    4.4301 N   0  0  0  0  0
   17.9547   16.6785    5.4480 C   0  0  0  0  0
   17.1509   17.5896    5.2511 O   0  0  0  0  0
   18.0557   15.9354    6.7876 C   0  0  0  0  0
   17.1011   16.3256    7.8122 N   0  0  0  0  0
   15.7853   15.9850    7.9013 C   0  0  0  0  0
   15.3154   15.8939    9.0404 O   0  0  0  0  0
   14.8846   15.8272    6.6519 C   0  0  0  0  0
   15.1877   14.6053    5.7637 C   0  0  0  0  0
   15.1132   13.2627    6.4808 C   0  0  0  0  0
   14.2662   14.5844    4.6593 O   0  0  0  0  0
   13.4813   15.7589    7.1174 N   0  0  0  0  0
   12.5942   16.7572    7.3678 C   0  0  0  0  0
   11.5771   16.4584    8.0051 O   0  0  0  0  0
   12.7667   18.1913    6.8413 C   0  0  0  0  0
   13.9471   18.9333    7.4835 C   0  0  0  0  0
   13.7588   20.4348    7.4172 C   0  0  0  0  0
   12.9335   21.0837    8.3504 C   0  0  0  0  0
   12.7221   22.4603    8.2685 C   0  0  0  0  0
   13.3360   23.1882    7.2578 C   0  0  0  0  0
   14.1558   22.5645    6.3246 C   0  0  0  0  0
   14.3671   21.1868    6.4012 C   0  0  0  0  0
   13.1344   24.5101    7.1790 F   0  0  0  0  0
   12.8075   18.1853    5.3745 N   0  0  0  0  0
   11.7495   18.0354    4.5215 C   0  0  0  0  0
   11.9823   17.6761    3.3646 O   0  0  0  0  0
   10.3092   18.1802    5.0286 C   0  0  0  0  0
   10.0895   19.4147    5.7611 N   0  0  0  0  0
    9.1998   19.6401    6.7726 C   0  0  0  0  0
    9.2075   20.7417    7.3239 O   0  0  0  0  0
    8.2165   18.5229    7.1468 C   0  0  0  0  0
    7.4565   18.8547    8.3406 N   0  0  0  0  0
    6.2498   19.4729    8.4644 C   0  0  0  0  0
    5.8596   19.7444    9.6052 O   0  0  0  0  0
    5.3852   19.8352    7.2414 C   0  0  0  0  0
    6.0072   20.9813    6.4270 C   0  0  0  0  0
    4.9712   21.7363    5.6212 C   0  0  0  0  0
    4.2638   22.7974    6.2035 C   0  0  0  0  0
    3.2823   23.4746    5.4790 C   0  0  0  0  0
    2.9929   23.0932    4.1703 C   0  0  0  0  0
    3.6893   22.0389    3.5823 C   0  0  0  0  0
    4.6776   21.3657    4.3019 C   0  0  0  0  0
    5.0931   18.6292    6.4256 N   0  0  0  0  0
   13.2621    7.6992  -10.9247 H   0  0  0  0  0
   13.5610    9.1790  -11.8444 H   0  0  0  0  0
   12.1167    8.2077  -12.1792 H   0  0  0  0  0
   12.7201    9.7182   -9.5879 H   0  0  0  0  0
   10.6013   10.3373  -11.7065 H   0  0  0  0  0
   12.1515   11.1786  -11.5435 H   0  0  0  0  0
   10.9620   11.2878  -10.2518 H   0  0  0  0  0
   11.4117    7.5416   -9.3334 H   0  0  0  0  0
   10.2377    8.1800  -10.4488 H   0  0  0  0  0
   10.7171   10.0554   -8.1890 H   0  0  0  0  0
    7.0224    9.3067   -9.6994 H   0  0  0  0  0
    6.6175    7.1035   -9.7505 H   0  0  0  0  0
    9.3075    6.3943   -8.5209 H   0  0  0  0  0
    8.9587    6.4431  -10.2477 H   0  0  0  0  0
    7.2173    4.7106   -9.9579 H   0  0  0  0  0
    7.5183    4.6762   -8.2154 H   0  0  0  0  0
    9.9028    4.0171   -8.6563 H   0  0  0  0  0
    9.5813    4.0375  -10.3913 H   0  0  0  0  0
    7.8482    2.2394  -10.0886 H   0  0  0  0  0
    8.1791    2.2237   -8.3497 H   0  0  0  0  0
   10.1104    1.6206  -10.4819 H   0  0  0  0  0
    9.3764    0.5326   -9.5157 H   0  0  0  0  0
    5.3974    7.6562   -6.3534 H   0  0  0  0  0
    3.5342    7.9784   -7.5207 H   0  0  0  0  0
    4.7712    7.8294  -10.3023 H   0  0  0  0  0
    4.8118    9.3082   -9.3330 H   0  0  0  0  0
    2.9900   10.6410   -9.3806 H   0  0  0  0  0
    1.4595   10.0795   -9.9635 H   0  0  0  0  0
    2.9951    4.4273   -7.9470 H   0  0  0  0  0
    1.5358    4.9763   -6.3965 H   0  0  0  0  0
    3.3055    7.2999   -5.4985 H   0  0  0  0  0
    3.7194    5.6233   -5.1975 H   0  0  0  0  0
    1.5794    5.2929   -3.9494 H   0  0  0  0  0
    1.0980    6.9527   -4.2836 H   0  0  0  0  0
    2.3412    8.7657   -3.3762 H   0  0  0  0  0
    3.3535    8.4593   -2.0016 H   0  0  0  0  0
    0.8440    5.9093   -8.9249 H   0  0  0  0  0
   -0.1813    7.2400   -8.6682 H   0  0  0  0  0
    9.1655    8.1275   -6.9318 H   0  0  0  0  0
   12.8721    8.1804   -5.3340 H   0  0  0  0  0
   13.3078    7.9504   -8.2691 H   0  0  0  0  0
   12.5266    6.5958   -7.4447 H   0  0  0  0  0
   14.4142    6.5237   -5.8117 H   0  0  0  0  0
   15.1914    7.8709   -6.6501 H   0  0  0  0  0
   15.3117    6.5135   -8.7404 H   0  0  0  0  0
   14.4785    5.1801   -7.9387 H   0  0  0  0  0
   16.3584    4.9849   -6.2888 H   0  0  0  0  0
   17.1947    6.3260   -7.0852 H   0  0  0  0  0
   16.4601    3.7712   -8.3416 H   0  0  0  0  0
   17.9498    4.1854   -7.8289 H   0  0  0  0  0
   13.0428   10.1091   -7.5134 H   0  0  0  0  0
   13.1261   11.6513   -3.7478 H   0  0  0  0  0
   10.4380   10.3359   -3.8084 H   0  0  0  0  0
   10.6188   11.6275   -4.9867 H   0  0  0  0  0
   11.3080   13.2176   -3.2698 H   0  0  0  0  0
   11.3376   11.9648   -2.0326 H   0  0  0  0  0
    8.9362   11.6455   -2.1466 H   0  0  0  0  0
    8.7873   12.6417   -3.5867 H   0  0  0  0  0
    9.8083   13.6551   -0.9713 H   0  0  0  0  0
    7.8782   14.4651   -3.6798 H   0  0  0  0  0
   10.4840   15.6585   -1.1829 H   0  0  0  0  0
    9.4386   16.7708   -1.8552 H   0  0  0  0  0
   12.0985    8.9231   -3.5027 H   0  0  0  0  0
   16.0725    9.2743   -2.7101 H   0  0  0  0  0
   15.1902   11.7656   -4.1667 H   0  0  0  0  0
   15.6180   10.2482   -4.9954 H   0  0  0  0  0
   16.7852   11.0864   -3.9636 H   0  0  0  0  0
   14.3967   11.5060   -1.6658 H   0  0  0  0  0
   16.9574    9.7202    0.9753 H   0  0  0  0  0
   16.2683    7.7271   -1.2107 H   0  0  0  0  0
   15.1426    8.0376    0.1360 H   0  0  0  0  0
   16.6067    6.3651    0.5561 H   0  0  0  0  0
   17.9232    9.4943   -1.8302 H   0  0  0  0  0
   18.1329   11.5263    1.2289 H   0  0  0  0  0
   20.7855    9.9675    1.3783 H   0  0  0  0  0
   19.2256    9.1839    1.5542 H   0  0  0  0  0
   18.6948   10.6664    3.5034 H   0  0  0  0  0
   20.3018   11.3978    3.3654 H   0  0  0  0  0
   21.3539    9.1713    3.7440 H   0  0  0  0  0
   19.7570    8.4254    3.8528 H   0  0  0  0  0
   19.2104    9.8651    5.8349 H   0  0  0  0  0
   20.8052   10.6237    5.7241 H   0  0  0  0  0
   20.2956    7.7633    6.1686 H   0  0  0  0  0
   20.7201    8.8420    7.3137 H   0  0  0  0  0
   20.7670   12.2634    0.1095 H   0  0  0  0  0
   18.6629   15.3267    1.8064 H   0  0  0  0  0
   16.9643   13.1734    0.4578 H   0  0  0  0  0
   17.4101   14.7137   -0.2417 H   0  0  0  0  0
   16.2117   15.9064    1.6196 H   0  0  0  0  0
   15.7671   14.3550    2.3240 H   0  0  0  0  0
   14.5400   13.7461    0.2224 H   0  0  0  0  0
   14.9755   15.3169   -0.4675 H   0  0  0  0  0
   13.5944   15.2228    2.1271 H   0  0  0  0  0
   12.9118   15.0165   -1.1724 H   0  0  0  0  0
   11.7099   16.4744    2.1054 H   0  0  0  0  0
   10.5483   15.9091    1.0497 H   0  0  0  0  0
   17.7034   12.7571    2.8756 H   0  0  0  0  0
   20.0289   14.9524    5.4219 H   0  0  0  0  0
   20.6437   15.7910    2.5781 H   0  0  0  0  0
   21.3847   14.3605    3.3304 H   0  0  0  0  0
   21.5902   15.9728    4.0351 H   0  0  0  0  0
   18.6174   16.7873    3.5628 H   0  0  0  0  0
   19.0490   16.1400    7.2015 H   0  0  0  0  0
   17.9493   14.8606    6.6437 H   0  0  0  0  0
   17.4940   16.4157    8.7433 H   0  0  0  0  0
   14.9769   16.7280    6.0482 H   0  0  0  0  0
   16.1752   14.6959    5.3139 H   0  0  0  0  0
   15.8108   13.2146    7.3216 H   0  0  0  0  0
   15.3602   12.4538    5.7840 H   0  0  0  0  0
   14.1022   13.0532    6.8445 H   0  0  0  0  0
   13.3681   14.6224    5.0425 H   0  0  0  0  0
   13.2619   14.9597    7.7051 H   0  0  0  0  0
   11.8544   18.6992    7.1561 H   0  0  0  0  0
   14.8975   18.6788    7.0034 H   0  0  0  0  0
   14.0535   18.6440    8.5370 H   0  0  0  0  0
   12.4393   20.5218    9.1410 H   0  0  0  0  0
   12.0762   22.9647    8.9805 H   0  0  0  0  0
   14.6216   23.1553    5.5424 H   0  0  0  0  0
   15.0059   20.7062    5.6629 H   0  0  0  0  0
   13.6976   18.0037    4.9242 H   0  0  0  0  0
   10.0659   17.3087    5.6404 H   0  0  0  0  0
    9.6360   18.1994    4.1655 H   0  0  0  0  0
   10.6692   20.2188    5.5397 H   0  0  0  0  0
    8.7790   17.6177    7.3915 H   0  0  0  0  0
    7.5637   18.3272    6.2969 H   0  0  0  0  0
    7.9405   18.7747    9.2259 H   0  0  0  0  0
    4.4238   20.1751    7.6514 H   0  0  0  0  0
    6.7807   20.6084    5.7459 H   0  0  0  0  0
    6.5177   21.6888    7.0933 H   0  0  0  0  0
    4.4747   23.1028    7.2267 H   0  0  0  0  0
    2.7433   24.2998    5.9370 H   0  0  0  0  0
    2.2268   23.6199    3.6077 H   0  0  0  0  0
    3.4642   21.7422    2.5613 H   0  0  0  0  0
    5.2160   20.5495    3.8258 H   0  0  0  0  0
    4.6519   18.9306    5.5577 H   0  0  0  0  0
    4.3745   18.0958    6.9181 H   0  0  0  0  0
  1  2  1  0  0  0
  1134  1  0  0  0
  1135  1  0  0  0
  1136  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2137  1  0  0  0
  3138  1  0  0  0
  3139  1  0  0  0
  3140  1  0  0  0
  4  5  1  0  0  0
  4141  1  0  0  0
  4142  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  5143  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8144  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9145  1  0  0  0
 10 11  1  0  0  0
 10146  1  0  0  0
 10147  1  0  0  0
 11 12  1  0  0  0
 11148  1  0  0  0
 11149  1  0  0  0
 12 13  1  0  0  0
 12150  1  0  0  0
 12151  1  0  0  0
 13 14  1  0  0  0
 13152  1  0  0  0
 13153  1  0  0  0
 14154  1  0  0  0
 14155  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17156  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18157  1  0  0  0
 19 20  1  0  0  0
 19158  1  0  0  0
 19159  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22160  1  0  0  0
 22161  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25162  1  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
 26163  1  0  0  0
 27 28  1  0  0  0
 27164  1  0  0  0
 27165  1  0  0  0
 28 29  1  0  0  0
 28166  1  0  0  0
 28167  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31168  1  0  0  0
 31169  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34170  1  0  0  0
 34171  1  0  0  0
 35 36  1  0  0  0
 35172  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 44  1  0  0  0
 38 39  1  0  0  0
 38173  1  0  0  0
 39 40  1  0  0  0
 39174  1  0  0  0
 39175  1  0  0  0
 40 41  1  0  0  0
 40176  1  0  0  0
 40177  1  0  0  0
 41 42  1  0  0  0
 41178  1  0  0  0
 41179  1  0  0  0
 42 43  1  0  0  0
 42180  1  0  0  0
 42181  1  0  0  0
 43182  1  0  0  0
 43183  1  0  0  0
 44 45  1  0  0  0
 44184  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47185  1  0  0  0
 48 49  1  0  0  0
 48186  1  0  0  0
 48187  1  0  0  0
 49 50  1  0  0  0
 49188  1  0  0  0
 49189  1  0  0  0
 50 51  1  0  0  0
 50190  1  0  0  0
 50191  1  0  0  0
 51 52  1  0  0  0
 51192  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 53193  1  0  0  0
 54194  1  0  0  0
 54195  1  0  0  0
 55 56  1  0  0  0
 55196  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 58197  1  0  0  0
 59198  1  0  0  0
 59199  1  0  0  0
 59200  1  0  0  0
 60 61  1  0  0  0
 60201  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 66  1  0  0  0
 63 64  1  0  0  0
 63202  1  0  0  0
 64 65  1  0  0  0
 64203  1  0  0  0
 64204  1  0  0  0
 65205  1  0  0  0
 66 67  1  0  0  0
 66206  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 75  1  0  0  0
 69 70  1  0  0  0
 69207  1  0  0  0
 70 71  1  0  0  0
 70208  1  0  0  0
 70209  1  0  0  0
 71 72  1  0  0  0
 71210  1  0  0  0
 71211  1  0  0  0
 72 73  1  0  0  0
 72212  1  0  0  0
 72213  1  0  0  0
 73 74  1  0  0  0
 73214  1  0  0  0
 73215  1  0  0  0
 74216  1  0  0  0
 74217  1  0  0  0
 75 76  1  0  0  0
 75218  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78 86  1  0  0  0
 78 79  1  0  0  0
 78219  1  0  0  0
 79 80  1  0  0  0
 79220  1  0  0  0
 79221  1  0  0  0
 80 81  1  0  0  0
 80222  1  0  0  0
 80223  1  0  0  0
 81 82  1  0  0  0
 81224  1  0  0  0
 81225  1  0  0  0
 82 83  1  0  0  0
 82226  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 84227  1  0  0  0
 85228  1  0  0  0
 85229  1  0  0  0
 86 87  1  0  0  0
 86230  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 91  1  0  0  0
 89 90  1  0  0  0
 89231  1  0  0  0
 90232  1  0  0  0
 90233  1  0  0  0
 90234  1  0  0  0
 91 92  1  0  0  0
 91235  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94 95  1  0  0  0
 94236  1  0  0  0
 94237  1  0  0  0
 95 96  1  0  0  0
 95238  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
 98102  1  0  0  0
 98 99  1  0  0  0
 98239  1  0  0  0
 99101  1  0  0  0
 99100  1  0  0  0
 99240  1  0  0  0
100241  1  0  0  0
100242  1  0  0  0
100243  1  0  0  0
101244  1  0  0  0
102103  1  0  0  0
102245  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105114  1  0  0  0
105106  1  0  0  0
105246  1  0  0  0
106107  1  0  0  0
106247  1  0  0  0
106248  1  0  0  0
107108  2  0  0  0
107112  1  0  0  0
108109  1  0  0  0
108249  1  0  0  0
109110  2  0  0  0
109250  1  0  0  0
110111  1  0  0  0
110113  1  0  0  0
111112  2  0  0  0
111251  1  0  0  0
112252  1  0  0  0
114115  1  0  0  0
114253  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117118  1  0  0  0
117254  1  0  0  0
117255  1  0  0  0
118119  1  0  0  0
118256  1  0  0  0
119121  1  0  0  0
119120  2  0  0  0
121122  1  0  0  0
121257  1  0  0  0
121258  1  0  0  0
122123  1  0  0  0
122259  1  0  0  0
123125  1  0  0  0
123124  2  0  0  0
125133  1  0  0  0
125126  1  0  0  0
125260  1  0  0  0
126127  1  0  0  0
126261  1  0  0  0
126262  1  0  0  0
127128  2  0  0  0
127132  1  0  0  0
128129  1  0  0  0
128263  1  0  0  0
129130  2  0  0  0
129264  1  0  0  0
130131  1  0  0  0
130265  1  0  0  0
131132  2  0  0  0
131266  1  0  0  0
132267  1  0  0  0
133268  1  0  0  0
133269  1  0  0  0
M  END

>  <Chemical Name>
CID 53325329

>  <PubChem CID>
53325329

>  <Formula>
C82H136FN29O21

>  <Molecular Weight>
1883.170000

>  <IUPAC Name>
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide

>  <XlogP>
-8.7

>  <Hydrogen Bond Donors>
31

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C82H136FN29O21/c1-43(2)35-57(76(129)108-53(20-10-13-31-85)74(127)110-59(38-62(89)116)77(130)103-51(67(90)120)28-29-61(88)115)109-73(126)52(19-9-12-30-84)106-72(125)56(23-16-34-96-82(93)94)105-69(122)45(4)101-79(132)60(42-113)111-75(128)54(21-11-14-32-86)107-71(124)55(22-15-33-95-81(91)92)104-68(121)44(3)100-64(118)41-99-80(133)66(46(5)114)112-78(131)58(37-48-24-26-49(83)27-25-48)102-65(119)40-97-63(117)39-98-70(123)50(87)36-47-17-7-6-8-18-47/h6-8,17-18,24-27,43-46,50-60,66,113-114H,9-16,19-23,28-42,84-87H2,1-5H3,(H2,88,115)(H2,89,116)(H2,90,120)(H,97,117)(H,98,123)(H,99,133)(H,100,118)(H,101,132)(H,102,119)(H,103,130)(H,104,121)(H,105,122)(H,106,125)(H,107,124)(H,108,129)(H,109,126)(H,110,127)(H,111,128)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t44-,45-,46+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

>  <InChI Key>
PNJACWDXMQQQSO-OJQBRUKQSA-N

