
 CID 44404999

408410  0  0  0  0  0  0  0  0999 V2000
   16.0927  -34.4801    7.7722 C   0  0  0  0  0
   17.5040  -34.2289    7.2596 C   0  0  0  0  0
   17.5687  -33.6577    5.8215 C   0  0  0  0  0
   16.8092  -32.3242    5.7300 C   0  0  0  0  0
   19.0582  -33.5064    5.3990 C   0  0  0  0  0
   19.7660  -34.8504    5.1302 C   0  0  0  0  0
   20.6463  -35.2211    5.9152 O   0  0  0  0  0
   19.4442  -35.6461    4.0814 N   0  0  0  0  0
   18.6461  -35.3296    2.9079 C   0  0  0  0  0
   18.5698  -36.5693    2.0157 C   0  0  0  0  0
   19.4750  -37.4110    2.0153 O   0  0  0  0  0
   17.5432  -36.7619    1.1431 N   0  0  0  0  0
   16.1724  -36.2368    1.1407 C   0  0  0  0  0
   15.4191  -36.5376    2.4339 C   0  0  0  0  0
   16.0910  -34.7408    0.7727 C   0  0  0  0  0
   16.5856  -33.8710    1.4989 O   0  0  0  0  0
   15.4953  -34.3151   -0.3761 N   0  0  0  0  0
   14.9976  -35.0331   -1.5604 C   0  0  0  0  0
   16.0863  -35.8479   -2.2514 C   0  0  0  0  0
   13.7244  -35.8622   -1.2822 C   0  0  0  0  0
   13.4356  -36.2585   -0.1499 O   0  0  0  0  0
   12.9139  -36.2765   -2.3006 N   0  0  0  0  0
   12.4642  -35.5151   -3.4873 C   0  0  0  0  0
   11.8849  -34.1402   -3.1080 C   0  0  0  0  0
   10.9528  -33.5859   -4.1348 C   0  0  0  0  0
    9.9617  -32.6414   -3.9693 C   0  0  0  0  0
    9.4094  -32.4747   -5.2087 N   0  0  0  0  0
   10.0688  -33.3068   -6.0665 C   0  0  0  0  0
   10.9997  -33.9951   -5.4475 N   0  0  0  0  0
   13.5432  -35.3902   -4.5780 C   0  0  0  0  0
   14.3705  -34.4723   -4.5687 O   0  0  0  0  0
   13.7077  -36.3462   -5.5356 N   0  0  0  0  0
   13.0884  -37.6668   -5.7360 C   0  0  0  0  0
   13.4255  -38.6713   -4.6430 C   0  0  0  0  0
   13.0416  -40.1099   -4.9352 C   0  0  0  0  0
   12.8544  -40.9164   -4.0250 O   0  0  0  0  0
   13.0358  -40.5536   -6.2203 N   0  0  0  0  0
   11.5717  -37.5692   -6.0019 C   0  0  0  0  0
   10.7350  -37.9684   -5.1902 O   0  0  0  0  0
   11.1257  -37.0066   -7.1627 N   0  0  0  0  0
   11.8948  -36.7476   -8.3694 C   0  0  0  0  0
   11.9843  -38.0590   -9.1557 C   0  0  0  0  0
   12.4546  -39.0756   -8.6265 O   0  0  0  0  0
   11.5072  -38.1795  -10.4221 N   0  0  0  0  0
   10.8835  -37.2102  -11.3410 C   0  0  0  0  0
    9.6461  -36.4964  -10.7659 C   0  0  0  0  0
    8.6237  -36.2445  -11.7278 O   0  0  0  0  0
   11.9415  -36.2075  -11.8393 C   0  0  0  0  0
   12.7452  -35.6945  -11.0532 O   0  0  0  0  0
   12.0080  -35.8106  -13.1423 N   0  0  0  0  0
   11.5152  -36.4468  -14.3734 C   0  0  0  0  0
   12.0866  -37.8491  -14.5682 C   0  0  0  0  0
    9.9802  -36.4202  -14.4590 C   0  0  0  0  0
    9.3007  -37.3751  -14.0656 O   0  0  0  0  0
    9.3052  -35.3034  -14.8440 N   0  0  0  0  0
    9.7225  -34.0849  -15.5524 C   0  0  0  0  0
   10.7885  -33.2669  -14.8167 C   0  0  0  0  0
   10.8211  -31.8206  -15.3143 C   0  0  0  0  0
   11.8998  -31.0416  -14.6035 C   0  0  0  0  0
   11.6795  -30.2917  -13.6603 O   0  0  0  0  0
   13.1668  -31.2668  -15.0518 N   0  0  0  0  0
   10.1362  -34.4706  -16.9881 C   0  0  0  0  0
   11.3239  -34.6605  -17.2743 O   0  0  0  0  0
    9.2221  -34.7449  -17.9621 N   0  0  0  0  0
    7.8020  -34.3780  -18.1245 C   0  0  0  0  0
    6.8857  -34.8104  -16.9673 C   0  0  0  0  0
    5.3972  -34.9346  -17.3516 C   0  0  0  0  0
    5.1124  -36.2499  -18.0794 C   0  0  0  0  0
    4.5187  -34.8562  -16.0992 C   0  0  0  0  0
    7.7541  -32.8552  -18.3720 C   0  0  0  0  0
    8.0756  -32.0602  -17.4815 O   0  0  0  0  0
    7.4316  -32.3241  -19.5821 N   0  0  0  0  0
    7.2196  -32.9265  -20.9105 C   0  0  0  0  0
    8.5000  -33.6123  -21.4238 C   0  0  0  0  0
    8.5084  -33.9019  -22.9407 C   0  0  0  0  0
    8.5656  -32.6229  -23.7785 C   0  0  0  0  0
    9.7062  -34.7918  -23.2874 C   0  0  0  0  0
    5.9858  -33.8453  -20.9034 C   0  0  0  0  0
    6.0892  -35.0599  -21.1017 O   0  0  0  0  0
    4.7394  -33.3875  -20.5991 N   0  0  0  0  0
    4.0862  -32.0866  -20.8316 C   0  0  0  0  0
    4.8083  -30.8372  -20.3196 C   0  0  0  0  0
    3.8889  -29.6089  -20.2938 C   0  0  0  0  0
    4.6391  -28.3621  -19.8293 C   0  0  0  0  0
    3.7612  -27.2004  -19.9037 N   0  0  0  0  0
    3.0238  -26.8795  -18.9121 C   0  0  0  0  0
    2.8690  -27.4660  -17.7056 N   0  0  0  0  0
    2.2223  -25.7963  -18.9983 N   0  0  0  0  0
    3.7896  -32.0101  -22.3390 C   0  0  0  0  0
    4.6956  -31.7763  -23.1461 O   0  0  0  0  0
    2.5596  -32.3129  -22.8418 N   0  0  0  0  0
    1.2874  -32.6903  -22.2070 C   0  0  0  0  0
    1.3647  -33.9619  -21.3681 C   0  0  0  0  0
    0.7108  -31.4977  -21.4254 C   0  0  0  0  0
    0.9612  -31.3346  -20.2270 O   0  0  0  0  0
    0.0086  -30.5046  -22.0380 N   0  0  0  0  0
   -0.8177  -30.5135  -23.2572 C   0  0  0  0  0
   -0.0139  -30.7362  -24.5493 C   0  0  0  0  0
   -0.7564  -30.2896  -25.8286 C   0  0  0  0  0
   -0.8430  -28.7666  -25.9483 C   0  0  0  0  0
   -0.0434  -30.8502  -27.0636 C   0  0  0  0  0
   -1.9480  -31.5435  -23.0370 C   0  0  0  0  0
   -1.8247  -32.7167  -23.4055 O   0  0  0  0  0
   -3.0590  -31.2550  -22.2993 N   0  0  0  0  0
   -3.6559  -29.9780  -21.8668 C   0  0  0  0  0
   -2.7433  -29.1277  -20.9748 C   0  0  0  0  0
   -3.5201  -28.1044  -20.1395 C   0  0  0  0  0
   -2.5644  -27.2371  -19.3195 C   0  0  0  0  0
   -3.3250  -26.2330  -18.5884 N   0  0  0  0  0
   -3.6310  -26.4143  -17.3630 C   0  0  0  0  0
   -3.3889  -27.4601  -16.5439 N   0  0  0  0  0
   -4.3087  -25.4566  -16.6952 N   0  0  0  0  0
   -4.1708  -29.2435  -23.1208 C   0  0  0  0  0
   -3.6180  -28.2332  -23.5574 O   0  0  0  0  0
   -5.2003  -29.7774  -23.8425 N   0  0  0  0  0
   -6.1513  -30.8155  -23.4636 C   0  0  0  0  0
   -7.5294  -30.1861  -23.2632 C   0  0  0  0  0
   -7.7414  -29.4528  -22.2929 O   0  0  0  0  0
   -8.5365  -30.3423  -24.1665 N   0  0  0  0  0
   -8.6406  -31.0865  -25.4335 C   0  0  0  0  0
   -7.5890  -30.6621  -26.4696 C   0  0  0  0  0
   -7.7653  -31.3582  -27.8242 C   0  0  0  0  0
   -6.4843  -32.0309  -28.2672 C   0  0  0  0  0
   -5.8005  -31.6286  -29.2005 O   0  0  0  0  0
   -6.1137  -33.1235  -27.5415 N   0  0  0  0  0
   -8.6489  -32.5964  -25.1294 C   0  0  0  0  0
   -7.6037  -33.2587  -25.1554 O   0  0  0  0  0
   -9.7702  -33.2536  -24.7266 N   0  0  0  0  0
  -11.2036  -32.9294  -24.8113 C   0  0  0  0  0
  -11.6373  -31.6445  -24.0926 C   0  0  0  0  0
  -13.1685  -31.5213  -23.9062 C   0  0  0  0  0
  -13.7452  -32.5979  -22.9846 C   0  0  0  0  0
  -13.5118  -30.1372  -23.3479 C   0  0  0  0  0
  -11.6442  -32.9561  -26.2948 C   0  0  0  0  0
  -11.4103  -32.0079  -27.0464 O   0  0  0  0  0
  -12.2074  -34.0874  -26.8201 N   0  0  0  0  0
  -12.3685  -35.3677  -26.1598 C   0  0  0  0  0
  -13.2702  -36.4152  -26.8271 C   0  0  0  0  0
  -14.4128  -36.5895  -26.4001 O   0  0  0  0  0
  -12.7197  -37.2033  -27.8315 N   0  0  0  0  0
  -13.4649  -38.3792  -28.2783 C   0  0  0  0  0
  -13.3616  -38.3755  -29.7942 C   0  0  0  0  0
  -12.0266  -37.6955  -30.0522 C   0  0  0  0  0
  -11.9613  -36.6354  -28.9518 C   0  0  0  0  0
  -10.5336  -36.1055  -28.7197 C   0  0  0  0  0
  -10.2163  -35.0566  -29.2950 O   0  0  0  0  0
   -9.6052  -36.7713  -27.9510 N   0  0  0  0  0
   -8.4763  -36.0029  -27.4381 C   0  0  0  0  0
   -8.1716  -36.6306  -26.0899 C   0  0  0  0  0
   -8.5193  -38.0951  -26.2965 C   0  0  0  0  0
   -9.7284  -38.0552  -27.2439 C   0  0  0  0  0
   -9.7565  -39.3357  -28.0950 C   0  0  0  0  0
  -10.4842  -40.2773  -27.7630 O   0  0  0  0  0
   -8.9413  -39.5361  -29.1630 N   0  0  0  0  0
   -7.8224  -38.7531  -29.6736 C   0  0  0  0  0
   -6.7197  -39.7344  -30.0573 C   0  0  0  0  0
   -5.9547  -40.1819  -29.1970 O   0  0  0  0  0
   -6.6489  -40.2884  -31.2989 N   0  0  0  0  0
   -7.1492  -39.8271  -32.6082 C   0  0  0  0  0
   -8.6515  -39.5188  -32.6788 C   0  0  0  0  0
   -9.1485  -39.8284  -33.9814 O   0  0  0  0  0
   -6.2985  -38.6131  -33.0094 C   0  0  0  0  0
   -6.5311  -37.4945  -32.5384 O   0  0  0  0  0
   -5.1679  -38.7462  -33.7631 N   0  0  0  0  0
   -4.5599  -39.9067  -34.4330 C   0  0  0  0  0
   -4.1953  -41.0646  -33.4964 C   0  0  0  0  0
   -3.1354  -41.9842  -34.1148 C   0  0  0  0  0
   -2.8605  -43.1963  -33.2268 C   0  0  0  0  0
   -1.9189  -44.0838  -33.8964 N   0  0  0  0  0
   -0.6617  -43.9516  -33.7250 C   0  0  0  0  0
    0.0363  -43.0680  -32.9795 N   0  0  0  0  0
    0.1885  -44.7769  -34.3723 N   0  0  0  0  0
   -5.4185  -40.3342  -35.6392 C   0  0  0  0  0
   -5.9944  -41.4128  -35.7249 O   0  0  0  0  0
   -5.4956  -39.4203  -36.6521 N   0  0  0  0  0
   19.2607  -32.5534    4.3060 N   0  0  0  0  0
   20.1514  -31.5258    4.1917 C   0  0  0  0  0
   19.8891  -30.6392    3.3720 O   0  0  0  0  0
   21.4174  -31.3869    5.0922 C   0  0  0  0  0
   21.0046  -30.8606    6.4867 C   0  0  0  0  0
   21.9764  -31.1049    7.6546 C   0  0  0  0  0
   23.2487  -30.2762    7.5189 C   0  0  0  0  0
   21.2914  -30.7604    8.9821 C   0  0  0  0  0
   22.2040  -32.6285    5.0839 N   0  0  0  0  0
   22.7494  -33.0507    3.8854 C   0  0  0  0  0
   22.2252  -33.9956    3.2951 O   0  0  0  0  0
   24.0177  -32.3707    3.3250 C   0  0  0  0  0
   23.8421  -31.8614    1.8788 C   0  0  0  0  0
   22.8179  -30.7515    1.7054 C   0  0  0  0  0
   25.1120  -31.3790    1.4038 O   0  0  0  0  0
   24.6617  -31.3697    4.1818 N   0  0  0  0  0
   25.8509  -31.4020    4.8449 C   0  0  0  0  0
   26.1585  -30.3866    5.4788 O   0  0  0  0  0
   26.8339  -32.5924    4.7615 C   0  0  0  0  0
   26.2756  -33.9191    5.2952 C   0  0  0  0  0
   27.3694  -34.9793    5.4387 C   0  0  0  0  0
   26.6535  -36.5241    6.0925 S   0  0  0  0  0
   28.1342  -37.5593    6.0245 C   0  0  0  0  0
   27.4146  -32.6866    3.4081 N   0  0  0  0  0
   16.1324  -35.0039    8.7328 H   0  0  0  0  0
   15.5215  -35.0958    7.0711 H   0  0  0  0  0
   15.5519  -33.5437    7.9382 H   0  0  0  0  0
   18.0492  -35.1794    7.2955 H   0  0  0  0  0
   18.0119  -33.5477    7.9542 H   0  0  0  0  0
   17.0615  -34.3677    5.1614 H   0  0  0  0  0
   17.2699  -31.5616    6.3666 H   0  0  0  0  0
   15.7633  -32.4346    6.0299 H   0  0  0  0  0
   16.7861  -31.9457    4.7029 H   0  0  0  0  0
   19.5846  -33.1029    6.2650 H   0  0  0  0  0
   20.0790  -36.4346    3.9690 H   0  0  0  0  0
   19.1403  -34.5281    2.3526 H   0  0  0  0  0
   17.6709  -35.0071    3.2484 H   0  0  0  0  0
   17.6681  -37.6402    0.6529 H   0  0  0  0  0
   15.6847  -36.8215    0.3617 H   0  0  0  0  0
   15.8429  -36.0271    3.3012 H   0  0  0  0  0
   15.4319  -37.6121    2.6465 H   0  0  0  0  0
   14.3747  -36.2177    2.3585 H   0  0  0  0  0
   15.5612  -33.3086   -0.4711 H   0  0  0  0  0
   14.7014  -34.2193   -2.2246 H   0  0  0  0  0
   16.4731  -36.6513   -1.6207 H   0  0  0  0  0
   16.9326  -35.2073   -2.5214 H   0  0  0  0  0
   15.7180  -36.3263   -3.1626 H   0  0  0  0  0
   12.1789  -36.8627   -1.9162 H   0  0  0  0  0
   11.6445  -36.1138   -3.8855 H   0  0  0  0  0
   12.6797  -33.4076   -2.9282 H   0  0  0  0  0
   11.3293  -34.2329   -2.1651 H   0  0  0  0  0
    9.6172  -32.0892   -3.1063 H   0  0  0  0  0
    8.6555  -31.8472   -5.4531 H   0  0  0  0  0
    9.8294  -33.3640   -7.1199 H   0  0  0  0  0
   14.4841  -36.1177   -6.1451 H   0  0  0  0  0
   13.5621  -38.0224   -6.6547 H   0  0  0  0  0
   12.9176  -38.4053   -3.7123 H   0  0  0  0  0
   14.5038  -38.6599   -4.4428 H   0  0  0  0  0
   12.9232  -39.9716   -7.0489 H   0  0  0  0  0
   12.7406  -41.5147   -6.3415 H   0  0  0  0  0
   10.1156  -37.0026   -7.2292 H   0  0  0  0  0
   12.9068  -36.4136   -8.1315 H   0  0  0  0  0
   11.3890  -35.9522   -8.9062 H   0  0  0  0  0
   11.6609  -39.1098  -10.7941 H   0  0  0  0  0
   10.5711  -37.8390  -12.1701 H   0  0  0  0  0
    9.9021  -35.5247  -10.3352 H   0  0  0  0  0
    9.1867  -37.1031   -9.9783 H   0  0  0  0  0
    8.5756  -36.9985  -12.3525 H   0  0  0  0  0
   12.7741  -35.1593  -13.2753 H   0  0  0  0  0
   11.9123  -35.8472  -15.1933 H   0  0  0  0  0
   11.7736  -38.5500  -13.7904 H   0  0  0  0  0
   13.1819  -37.8227  -14.5633 H   0  0  0  0  0
   11.7602  -38.2636  -15.5281 H   0  0  0  0  0
    8.3063  -35.4201  -14.7284 H   0  0  0  0  0
    8.8287  -33.4633  -15.5933 H   0  0  0  0  0
   11.7848  -33.7013  -14.9375 H   0  0  0  0  0
   10.5773  -33.2649  -13.7397 H   0  0  0  0  0
    9.8618  -31.3227  -15.1321 H   0  0  0  0  0
   11.0077  -31.7777  -16.3935 H   0  0  0  0  0
   13.3601  -31.7600  -15.9130 H   0  0  0  0  0
   13.9108  -30.7264  -14.6286 H   0  0  0  0  0
    9.6942  -34.9977  -18.8229 H   0  0  0  0  0
    7.4966  -34.9132  -19.0203 H   0  0  0  0  0
    6.9539  -34.0859  -16.1508 H   0  0  0  0  0
    7.2216  -35.7781  -16.5766 H   0  0  0  0  0
    5.1204  -34.0967  -17.9989 H   0  0  0  0  0
    5.2720  -37.1096  -17.4190 H   0  0  0  0  0
    5.7573  -36.3827  -18.9503 H   0  0  0  0  0
    4.0734  -36.2813  -18.4247 H   0  0  0  0  0
    4.7635  -35.6545  -15.3902 H   0  0  0  0  0
    3.4590  -34.9459  -16.3609 H   0  0  0  0  0
    4.6541  -33.8965  -15.5889 H   0  0  0  0  0
    7.5396  -31.3164  -19.5764 H   0  0  0  0  0
    6.9962  -32.0909  -21.5754 H   0  0  0  0  0
    8.6519  -34.5578  -20.8918 H   0  0  0  0  0
    9.3686  -32.9858  -21.1793 H   0  0  0  0  0
    7.5989  -34.4498  -23.2134 H   0  0  0  0  0
    9.4283  -32.0066  -23.5038 H   0  0  0  0  0
    7.6622  -32.0195  -23.6544 H   0  0  0  0  0
    8.6487  -32.8617  -24.8444 H   0  0  0  0  0
   10.6527  -34.2989  -23.0405 H   0  0  0  0  0
    9.7171  -35.0322  -24.3559 H   0  0  0  0  0
    9.6615  -35.7369  -22.7357 H   0  0  0  0  0
    4.0965  -34.1693  -20.6439 H   0  0  0  0  0
    3.1607  -32.1603  -20.2681 H   0  0  0  0  0
    5.6712  -30.5941  -20.9451 H   0  0  0  0  0
    5.1667  -31.0167  -19.2998 H   0  0  0  0  0
    3.0433  -29.7963  -19.6226 H   0  0  0  0  0
    3.4696  -29.4294  -21.2912 H   0  0  0  0  0
    5.4906  -28.1790  -20.4954 H   0  0  0  0  0
    5.0678  -28.5038  -18.8310 H   0  0  0  0  0
    3.5798  -28.1429  -17.4651 H   0  0  0  0  0
    2.7459  -26.7872  -16.9630 H   0  0  0  0  0
    2.2138  -25.4459  -19.9515 H   0  0  0  0  0
    1.2803  -25.9774  -18.6737 H   0  0  0  0  0
    2.5464  -32.2417  -23.8528 H   0  0  0  0  0
    0.6185  -32.9334  -23.0301 H   0  0  0  0  0
    1.8629  -33.8200  -20.4072 H   0  0  0  0  0
    1.8869  -34.7578  -21.9092 H   0  0  0  0  0
    0.3534  -34.3157  -21.1370 H   0  0  0  0  0
   -0.1917  -29.7620  -21.3803 H   0  0  0  0  0
   -1.2591  -29.5192  -23.3085 H   0  0  0  0  0
    0.2334  -31.7942  -24.6682 H   0  0  0  0  0
    0.9415  -30.1991  -24.4840 H   0  0  0  0  0
   -1.7746  -30.6974  -25.8156 H   0  0  0  0  0
    0.1533  -28.3113  -25.9458 H   0  0  0  0  0
   -1.4161  -28.3266  -25.1291 H   0  0  0  0  0
   -1.3404  -28.4804  -26.8815 H   0  0  0  0  0
    0.9861  -30.4815  -27.1295 H   0  0  0  0  0
   -0.5670  -30.5611  -27.9811 H   0  0  0  0  0
   -0.0103  -31.9444  -27.0318 H   0  0  0  0  0
   -3.6643  -32.0644  -22.2395 H   0  0  0  0  0
   -4.5245  -30.2574  -21.2601 H   0  0  0  0  0
   -2.0095  -28.5789  -21.5712 H   0  0  0  0  0
   -2.1909  -29.7826  -20.2898 H   0  0  0  0  0
   -4.2176  -28.6227  -19.4704 H   0  0  0  0  0
   -4.1246  -27.4641  -20.7933 H   0  0  0  0  0
   -1.8765  -26.7119  -19.9928 H   0  0  0  0  0
   -1.9323  -27.8527  -18.6693 H   0  0  0  0  0
   -3.1397  -28.3163  -17.0206 H   0  0  0  0  0
   -4.1509  -27.6172  -15.8941 H   0  0  0  0  0
   -4.3652  -24.6184  -17.2671 H   0  0  0  0  0
   -3.8939  -25.2437  -15.7965 H   0  0  0  0  0
   -5.4431  -29.1993  -24.6398 H   0  0  0  0  0
   -5.8713  -31.3014  -22.5271 H   0  0  0  0  0
   -6.1379  -31.5780  -24.2353 H   0  0  0  0  0
   -9.3548  -29.8082  -23.8951 H   0  0  0  0  0
   -9.6074  -30.8119  -25.8558 H   0  0  0  0  0
   -6.5729  -30.8161  -26.1033 H   0  0  0  0  0
   -7.6774  -29.5779  -26.6216 H   0  0  0  0  0
   -8.0391  -30.6200  -28.5870 H   0  0  0  0  0
   -8.5619  -32.1101  -27.8140 H   0  0  0  0  0
   -6.5385  -33.3545  -26.6458 H   0  0  0  0  0
   -5.2230  -33.5465  -27.7671 H   0  0  0  0  0
   -9.5651  -34.2263  -24.5384 H   0  0  0  0  0
  -11.6653  -33.7602  -24.2786 H   0  0  0  0  0
  -11.3099  -30.7662  -24.6549 H   0  0  0  0  0
  -11.1474  -31.5930  -23.1118 H   0  0  0  0  0
  -13.6560  -31.6121  -24.8848 H   0  0  0  0  0
  -13.2349  -32.6068  -22.0158 H   0  0  0  0  0
  -13.6591  -33.5946  -23.4257 H   0  0  0  0  0
  -14.8114  -32.4226  -22.8029 H   0  0  0  0  0
  -13.0613  -29.9838  -22.3615 H   0  0  0  0  0
  -14.5959  -30.0160  -23.2488 H   0  0  0  0  0
  -13.1500  -29.3473  -24.0145 H   0  0  0  0  0
  -12.3802  -34.0134  -27.8178 H   0  0  0  0  0
  -12.8027  -35.1919  -25.1705 H   0  0  0  0  0
  -11.3763  -35.7917  -25.9868 H   0  0  0  0  0
  -14.5064  -38.3814  -27.9440 H   0  0  0  0  0
  -12.9666  -39.2557  -27.8527 H   0  0  0  0  0
  -13.4220  -39.3809  -30.2205 H   0  0  0  0  0
  -14.1726  -37.7739  -30.2217 H   0  0  0  0  0
  -11.2183  -38.4224  -29.9816 H   0  0  0  0  0
  -11.9752  -37.2557  -31.0530 H   0  0  0  0  0
  -12.5532  -35.7698  -29.2834 H   0  0  0  0  0
   -8.7222  -34.9409  -27.3387 H   0  0  0  0  0
   -7.6392  -36.1005  -28.1344 H   0  0  0  0  0
   -7.1371  -36.4724  -25.7745 H   0  0  0  0  0
   -8.8303  -36.2091  -25.3221 H   0  0  0  0  0
   -7.6657  -38.6260  -26.7318 H   0  0  0  0  0
   -8.7602  -38.5962  -25.3532 H   0  0  0  0  0
  -10.6471  -38.0222  -26.6518 H   0  0  0  0  0
   -9.0496  -40.4702  -29.5448 H   0  0  0  0  0
   -7.4187  -38.0960  -28.9073 H   0  0  0  0  0
   -8.1613  -38.1394  -30.5036 H   0  0  0  0  0
   -5.8796  -40.9456  -31.3396 H   0  0  0  0  0
   -6.9550  -40.6461  -33.3025 H   0  0  0  0  0
   -8.8850  -38.4686  -32.4866 H   0  0  0  0  0
   -9.2064  -40.1438  -31.9726 H   0  0  0  0  0
  -10.1083  -39.6663  -33.9752 H   0  0  0  0  0
   -4.7011  -37.8556  -33.8901 H   0  0  0  0  0
   -3.6227  -39.5126  -34.8499 H   0  0  0  0  0
   -5.0745  -41.6710  -33.2615 H   0  0  0  0  0
   -3.8091  -40.6677  -32.5494 H   0  0  0  0  0
   -2.2077  -41.4214  -34.2749 H   0  0  0  0  0
   -3.4647  -42.3310  -35.1018 H   0  0  0  0  0
   -3.7916  -43.7539  -33.0704 H   0  0  0  0  0
   -2.5240  -42.8914  -32.2301 H   0  0  0  0  0
   -0.5075  -42.5872  -32.2761 H   0  0  0  0  0
    0.8619  -43.4895  -32.5688 H   0  0  0  0  0
   -0.3282  -45.3363  -35.0452 H   0  0  0  0  0
    0.9396  -44.2763  -34.8306 H   0  0  0  0  0
   -5.0727  -38.5043  -36.6083 H   0  0  0  0  0
   -6.0580  -39.6601  -37.4588 H   0  0  0  0  0
   18.5516  -32.5281    3.5799 H   0  0  0  0  0
   22.0397  -30.6219    4.6164 H   0  0  0  0  0
   20.0238  -31.2518    6.7704 H   0  0  0  0  0
   20.8250  -29.7797    6.3903 H   0  0  0  0  0
   22.2454  -32.1671    7.6917 H   0  0  0  0  0
   23.0271  -29.2042    7.4839 H   0  0  0  0  0
   23.7839  -30.5389    6.6091 H   0  0  0  0  0
   23.9232  -30.4544    8.3632 H   0  0  0  0  0
   20.9859  -29.7088    9.0114 H   0  0  0  0  0
   21.9648  -30.9411    9.8269 H   0  0  0  0  0
   20.3987  -31.3772    9.1318 H   0  0  0  0  0
   21.6771  -33.4071    5.4692 H   0  0  0  0  0
   24.7255  -33.1927    3.2312 H   0  0  0  0  0
   23.5583  -32.6962    1.2278 H   0  0  0  0  0
   23.0035  -29.9157    2.3871 H   0  0  0  0  0
   21.8081  -31.1296    1.8677 H   0  0  0  0  0
   22.8650  -30.3426    0.6902 H   0  0  0  0  0
   25.3514  -30.6183    1.9654 H   0  0  0  0  0
   24.1464  -30.5222    4.3778 H   0  0  0  0  0
   27.6648  -32.3182    5.4266 H   0  0  0  0  0
   25.4894  -34.3180    4.6503 H   0  0  0  0  0
   25.8054  -33.7323    6.2699 H   0  0  0  0  0
   28.1481  -34.6346    6.1263 H   0  0  0  0  0
   27.8261  -35.1938    4.4674 H   0  0  0  0  0
   27.8729  -38.5807    6.3144 H   0  0  0  0  0
   28.8897  -37.1830    6.7189 H   0  0  0  0  0
   28.5430  -37.5814    5.0109 H   0  0  0  0  0
   26.6808  -32.7375    2.6990 H   0  0  0  0  0
   27.9084  -31.8147    3.2077 H   0  0  0  0  0
  1  2  1  0  0  0
  1200  1  0  0  0
  1201  1  0  0  0
  1202  1  0  0  0
  2  3  1  0  0  0
  2203  1  0  0  0
  2204  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3205  1  0  0  0
  4206  1  0  0  0
  4207  1  0  0  0
  4208  1  0  0  0
  5176  1  0  0  0
  5  6  1  0  0  0
  5209  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8210  1  0  0  0
  9 10  1  0  0  0
  9211  1  0  0  0
  9212  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12213  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13214  1  0  0  0
 14215  1  0  0  0
 14216  1  0  0  0
 14217  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17218  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18219  1  0  0  0
 19220  1  0  0  0
 19221  1  0  0  0
 19222  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22223  1  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 23224  1  0  0  0
 24 25  1  0  0  0
 24225  1  0  0  0
 24226  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26227  1  0  0  0
 27 28  1  0  0  0
 27228  1  0  0  0
 28 29  2  0  0  0
 28229  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32230  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 33231  1  0  0  0
 34 35  1  0  0  0
 34232  1  0  0  0
 34233  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37234  1  0  0  0
 37235  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40236  1  0  0  0
 41 42  1  0  0  0
 41237  1  0  0  0
 41238  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44239  1  0  0  0
 45 48  1  0  0  0
 45 46  1  0  0  0
 45240  1  0  0  0
 46 47  1  0  0  0
 46241  1  0  0  0
 46242  1  0  0  0
 47243  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50244  1  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 51245  1  0  0  0
 52246  1  0  0  0
 52247  1  0  0  0
 52248  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55249  1  0  0  0
 56 62  1  0  0  0
 56 57  1  0  0  0
 56250  1  0  0  0
 57 58  1  0  0  0
 57251  1  0  0  0
 57252  1  0  0  0
 58 59  1  0  0  0
 58253  1  0  0  0
 58254  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61255  1  0  0  0
 61256  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 65  1  0  0  0
 64257  1  0  0  0
 65 70  1  0  0  0
 65 66  1  0  0  0
 65258  1  0  0  0
 66 67  1  0  0  0
 66259  1  0  0  0
 66260  1  0  0  0
 67 69  1  0  0  0
 67 68  1  0  0  0
 67261  1  0  0  0
 68262  1  0  0  0
 68263  1  0  0  0
 68264  1  0  0  0
 69265  1  0  0  0
 69266  1  0  0  0
 69267  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72268  1  0  0  0
 73 78  1  0  0  0
 73 74  1  0  0  0
 73269  1  0  0  0
 74 75  1  0  0  0
 74270  1  0  0  0
 74271  1  0  0  0
 75 77  1  0  0  0
 75 76  1  0  0  0
 75272  1  0  0  0
 76273  1  0  0  0
 76274  1  0  0  0
 76275  1  0  0  0
 77276  1  0  0  0
 77277  1  0  0  0
 77278  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 81  1  0  0  0
 80279  1  0  0  0
 81 89  1  0  0  0
 81 82  1  0  0  0
 81280  1  0  0  0
 82 83  1  0  0  0
 82281  1  0  0  0
 82282  1  0  0  0
 83 84  1  0  0  0
 83283  1  0  0  0
 83284  1  0  0  0
 84 85  1  0  0  0
 84285  1  0  0  0
 84286  1  0  0  0
 85 86  2  0  0  0
 86 88  1  0  0  0
 86 87  1  0  0  0
 87287  1  0  0  0
 87288  1  0  0  0
 88289  1  0  0  0
 88290  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 92  1  0  0  0
 91291  1  0  0  0
 92 94  1  0  0  0
 92 93  1  0  0  0
 92292  1  0  0  0
 93293  1  0  0  0
 93294  1  0  0  0
 93295  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96 97  1  0  0  0
 96296  1  0  0  0
 97102  1  0  0  0
 97 98  1  0  0  0
 97297  1  0  0  0
 98 99  1  0  0  0
 98298  1  0  0  0
 98299  1  0  0  0
 99101  1  0  0  0
 99100  1  0  0  0
 99300  1  0  0  0
100301  1  0  0  0
100302  1  0  0  0
100303  1  0  0  0
101304  1  0  0  0
101305  1  0  0  0
101306  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104105  1  0  0  0
104307  1  0  0  0
105113  1  0  0  0
105106  1  0  0  0
105308  1  0  0  0
106107  1  0  0  0
106309  1  0  0  0
106310  1  0  0  0
107108  1  0  0  0
107311  1  0  0  0
107312  1  0  0  0
108109  1  0  0  0
108313  1  0  0  0
108314  1  0  0  0
109110  2  0  0  0
110112  1  0  0  0
110111  1  0  0  0
111315  1  0  0  0
111316  1  0  0  0
112317  1  0  0  0
112318  1  0  0  0
113115  1  0  0  0
113114  2  0  0  0
115116  1  0  0  0
115319  1  0  0  0
116117  1  0  0  0
116320  1  0  0  0
116321  1  0  0  0
117119  1  0  0  0
117118  2  0  0  0
119120  1  0  0  0
119322  1  0  0  0
120126  1  0  0  0
120121  1  0  0  0
120323  1  0  0  0
121122  1  0  0  0
121324  1  0  0  0
121325  1  0  0  0
122123  1  0  0  0
122326  1  0  0  0
122327  1  0  0  0
123125  1  0  0  0
123124  2  0  0  0
125328  1  0  0  0
125329  1  0  0  0
126128  1  0  0  0
126127  2  0  0  0
128129  1  0  0  0
128330  1  0  0  0
129134  1  0  0  0
129130  1  0  0  0
129331  1  0  0  0
130131  1  0  0  0
130332  1  0  0  0
130333  1  0  0  0
131133  1  0  0  0
131132  1  0  0  0
131334  1  0  0  0
132335  1  0  0  0
132336  1  0  0  0
132337  1  0  0  0
133338  1  0  0  0
133339  1  0  0  0
133340  1  0  0  0
134136  1  0  0  0
134135  2  0  0  0
136137  1  0  0  0
136341  1  0  0  0
137138  1  0  0  0
137342  1  0  0  0
137343  1  0  0  0
138140  1  0  0  0
138139  2  0  0  0
140144  1  0  0  0
140141  1  0  0  0
141142  1  0  0  0
141344  1  0  0  0
141345  1  0  0  0
142143  1  0  0  0
142346  1  0  0  0
142347  1  0  0  0
143144  1  0  0  0
143348  1  0  0  0
143349  1  0  0  0
144145  1  0  0  0
144350  1  0  0  0
145147  1  0  0  0
145146  2  0  0  0
147151  1  0  0  0
147148  1  0  0  0
148149  1  0  0  0
148351  1  0  0  0
148352  1  0  0  0
149150  1  0  0  0
149353  1  0  0  0
149354  1  0  0  0
150151  1  0  0  0
150355  1  0  0  0
150356  1  0  0  0
151152  1  0  0  0
151357  1  0  0  0
152154  1  0  0  0
152153  2  0  0  0
154155  1  0  0  0
154358  1  0  0  0
155156  1  0  0  0
155359  1  0  0  0
155360  1  0  0  0
156158  1  0  0  0
156157  2  0  0  0
158159  1  0  0  0
158361  1  0  0  0
159162  1  0  0  0
159160  1  0  0  0
159362  1  0  0  0
160161  1  0  0  0
160363  1  0  0  0
160364  1  0  0  0
161365  1  0  0  0
162164  1  0  0  0
162163  2  0  0  0
164165  1  0  0  0
164366  1  0  0  0
165173  1  0  0  0
165166  1  0  0  0
165367  1  0  0  0
166167  1  0  0  0
166368  1  0  0  0
166369  1  0  0  0
167168  1  0  0  0
167370  1  0  0  0
167371  1  0  0  0
168169  1  0  0  0
168372  1  0  0  0
168373  1  0  0  0
169170  2  0  0  0
170172  1  0  0  0
170171  1  0  0  0
171374  1  0  0  0
171375  1  0  0  0
172376  1  0  0  0
172377  1  0  0  0
173175  1  0  0  0
173174  2  0  0  0
175378  1  0  0  0
175379  1  0  0  0
176177  1  0  0  0
176380  1  0  0  0
177179  1  0  0  0
177178  2  0  0  0
179184  1  0  0  0
179180  1  0  0  0
179381  1  0  0  0
180181  1  0  0  0
180382  1  0  0  0
180383  1  0  0  0
181183  1  0  0  0
181182  1  0  0  0
181384  1  0  0  0
182385  1  0  0  0
182386  1  0  0  0
182387  1  0  0  0
183388  1  0  0  0
183389  1  0  0  0
183390  1  0  0  0
184185  1  0  0  0
184391  1  0  0  0
185187  1  0  0  0
185186  2  0  0  0
187191  1  0  0  0
187188  1  0  0  0
187392  1  0  0  0
188190  1  0  0  0
188189  1  0  0  0
188393  1  0  0  0
189394  1  0  0  0
189395  1  0  0  0
189396  1  0  0  0
190397  1  0  0  0
191192  1  0  0  0
191398  1  0  0  0
192194  1  0  0  0
192193  2  0  0  0
194199  1  0  0  0
194195  1  0  0  0
194399  1  0  0  0
195196  1  0  0  0
195400  1  0  0  0
195401  1  0  0  0
196197  1  0  0  0
196402  1  0  0  0
196403  1  0  0  0
197198  1  0  0  0
198404  1  0  0  0
198405  1  0  0  0
198406  1  0  0  0
199407  1  0  0  0
199408  1  0  0  0
M  END

>  <Chemical Name>
CID 44404999

>  <PubChem CID>
44404999

>  <Formula>
C121H209N43O34S

>  <Molecular Weight>
2842.330000

>  <IUPAC Name>


>  <XlogP>
-11.4

>  <Hydrogen Bond Donors>
40

>  <Hydrogen Bond Acceptors>
40

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCSC)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N

>  <InChI Std. ID>
InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-64(14)99(179)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-65(15)98(178)151-74(31-33-87(124)169)107(187)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)153-72(27-22-37-136-121(131)132)105(185)145-66(16)100(180)154-76(42-58(4)5)108(188)152-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,185)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,178)(H,152,188)(H,153,189)(H,154,180)(H,155,179)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1

>  <InChI Key>
AGRAVHRCRALSGV-VUJJBATKSA-N

