
 BDBM85070

442450  0  0  0  0  0  0  0  0999 V2000
   -0.2379   -1.4107    0.8297 C   0  0  0  0  0
    0.8428   -1.0857    1.8533 C   0  0  0  0  0
    0.6673    0.2867    2.5467 C   0  0  0  0  0
   -0.6943    0.3595    3.2591 C   0  0  0  0  0
    1.8144    0.5745    3.5571 C   0  0  0  0  0
    3.2102    0.2887    2.9554 C   0  0  0  0  0
    3.7835   -0.7782    3.2050 O   0  0  0  0  0
    3.8289    1.0939    2.0527 N   0  0  0  0  0
    3.3694    2.1088    1.0782 C   0  0  0  0  0
    2.7333    3.3397    1.7088 C   0  0  0  0  0
    2.7522    4.5154    0.7904 C   0  0  0  0  0
    3.5555    5.4307    0.8455 O   0  0  0  0  0
    1.8237    4.3984   -0.1715 O   0  0  0  0  0
    4.6744    2.5182    0.3627 C   0  0  0  0  0
    5.5539    3.1365    0.9713 O   0  0  0  0  0
    5.0159    2.0131   -0.8602 N   0  0  0  0  0
    4.2848    2.2248   -2.1369 C   0  0  0  0  0
    2.8745    1.6449   -2.1733 C   0  0  0  0  0
    2.3488    1.6166   -3.5900 C   0  0  0  0  0
    2.6467    2.4377   -4.4471 O   0  0  0  0  0
    1.4375    0.6365   -3.8467 N   0  0  0  0  0
    4.3277    3.7396   -2.4233 C   0  0  0  0  0
    3.3935    4.4826   -2.0982 O   0  0  0  0  0
    5.4603    4.3500   -2.8660 N   0  0  0  0  0
    6.6003    3.8673   -3.6633 C   0  0  0  0  0
    7.4952    2.7798   -3.0453 C   0  0  0  0  0
    8.7297    2.5539   -3.8595 C   0  0  0  0  0
    9.9605    3.1752   -3.8745 C   0  0  0  0  0
   10.7491    2.6704   -4.8780 N   0  0  0  0  0
   10.0327    1.7271   -5.4443 C   0  0  0  0  0
    8.8005    1.6187   -4.8660 N   0  0  0  0  0
    6.0864    3.4470   -5.0501 C   0  0  0  0  0
    5.6546    2.3042   -5.2369 O   0  0  0  0  0
    6.0396    4.3261   -6.0904 N   0  0  0  0  0
    6.6290    5.6680   -6.2505 C   0  0  0  0  0
    5.9111    6.7282   -5.4047 C   0  0  0  0  0
    6.1516    8.1437   -5.9413 C   0  0  0  0  0
    5.4582    9.1901   -5.0711 C   0  0  0  0  0
    5.7374   10.5224   -5.5924 N   0  0  0  0  0
    4.9244   11.0828   -6.4010 C   0  0  0  0  0
    3.7693   10.6308   -6.9355 N   0  0  0  0  0
    5.1805   12.3300   -6.8503 N   0  0  0  0  0
    8.1466    5.5818   -5.9801 C   0  0  0  0  0
    8.6587    6.1053   -4.9868 O   0  0  0  0  0
    8.9508    4.7997   -6.7609 N   0  0  0  0  0
    8.9601    4.6931   -8.2263 C   0  0  0  0  0
    7.7138    4.1302   -8.9108 C   0  0  0  0  0
    8.0606    3.3331  -10.0471 O   0  0  0  0  0
    9.2991    6.1006   -8.7288 C   0  0  0  0  0
    8.4955    7.0305   -8.6014 O   0  0  0  0  0
   10.5597    6.4204   -9.1525 N   0  0  0  0  0
   11.3834    5.6720  -10.1220 C   0  0  0  0  0
   11.8185    4.2574   -9.7161 C   0  0  0  0  0
   13.1157    3.8428  -10.3755 C   0  0  0  0  0
   14.3421    4.2083   -9.8025 C   0  0  0  0  0
   15.5434    3.8376  -10.4069 C   0  0  0  0  0
   15.5314    3.0981  -11.5875 C   0  0  0  0  0
   14.3176    2.7296  -12.1656 C   0  0  0  0  0
   13.1132    3.1027  -11.5652 C   0  0  0  0  0
   10.5574    5.6839  -11.4204 C   0  0  0  0  0
    9.5992    4.9148  -11.5654 O   0  0  0  0  0
   10.7268    6.6539  -12.3625 N   0  0  0  0  0
   11.8250    7.6129  -12.5608 C   0  0  0  0  0
   11.9925    8.6713  -11.4559 C   0  0  0  0  0
   12.7105    9.8896  -11.9385 C   0  0  0  0  0
   12.3228   11.2078  -12.0468 C   0  0  0  0  0
   13.3344   11.9760  -12.5593 N   0  0  0  0  0
   14.3347   11.1490  -12.7561 C   0  0  0  0  0
   14.0148    9.8766  -12.3786 N   0  0  0  0  0
   13.0976    6.7908  -12.8174 C   0  0  0  0  0
   14.0752    6.8354  -12.0704 O   0  0  0  0  0
   13.1163    5.9051  -13.8733 N   0  0  0  0  0
   13.1724    6.3652  -15.2821 C   0  0  0  0  0
   12.0065    7.2084  -15.7750 C   0  0  0  0  0
   11.9739    7.1199  -17.2709 C   0  0  0  0  0
   12.5842    7.8417  -18.0413 O   0  0  0  0  0
   11.2618    6.0651  -17.7051 O   0  0  0  0  0
   14.4959    7.1378  -15.3709 C   0  0  0  0  0
   14.6068    8.2625  -14.8707 O   0  0  0  0  0
   15.6380    6.5453  -15.8011 N   0  0  0  0  0
   15.8795    5.3923  -16.6813 C   0  0  0  0  0
   15.4872    4.0390  -16.0673 C   0  0  0  0  0
   16.1897    2.8775  -16.7843 C   0  0  0  0  0
   15.7709    1.5239  -16.2064 C   0  0  0  0  0
   16.4825    0.3769  -16.9245 C   0  0  0  0  0
   16.0798   -0.9140  -16.3795 N   0  0  0  0  0
   15.2190    5.6675  -18.0489 C   0  0  0  0  0
   14.1169    5.1799  -18.3271 O   0  0  0  0  0
   15.7499    6.5465  -18.9452 N   0  0  0  0  0
   17.0855    7.1594  -19.0841 C   0  0  0  0  0
   17.5841    7.9479  -17.8662 C   0  0  0  0  0
   18.7789    8.8341  -18.1271 C   0  0  0  0  0
   18.6103   10.1849  -18.4543 C   0  0  0  0  0
   19.7241   11.0024  -18.6542 C   0  0  0  0  0
   21.0031   10.4715  -18.5359 C   0  0  0  0  0
   21.1914    9.1317  -18.2194 C   0  0  0  0  0
   20.0792    8.3156  -18.0117 C   0  0  0  0  0
   22.0609   11.3086  -18.7320 O   0  0  0  0  0
   18.0923    6.0626  -19.4747 C   0  0  0  0  0
   18.2193    5.0297  -18.8085 O   0  0  0  0  0
   18.8972    6.2286  -20.5553 N   0  0  0  0  0
   18.7338    7.1637  -21.6592 C   0  0  0  0  0
   19.9333    7.0350  -22.5874 C   0  0  0  0  0
   20.9209    7.7624  -22.4502 O   0  0  0  0  0
   20.0261    6.0371  -23.5067 N   0  0  0  0  0
   19.0633    5.0624  -24.0537 C   0  0  0  0  0
   18.3660    4.2123  -22.9764 C   0  0  0  0  0
   17.6832    2.9334  -23.5059 C   0  0  0  0  0
   18.6999    1.8673  -23.9166 C   0  0  0  0  0
   16.7622    2.3572  -22.4240 C   0  0  0  0  0
   18.0630    5.8093  -24.9572 C   0  0  0  0  0
   17.0133    6.2739  -24.4997 O   0  0  0  0  0
   18.3367    6.0889  -26.2623 N   0  0  0  0  0
   19.4490    5.7429  -27.1546 C   0  0  0  0  0
   20.8284    6.1503  -26.6609 C   0  0  0  0  0
   19.3934    4.2602  -27.5570 C   0  0  0  0  0
   20.0089    3.3718  -26.9772 O   0  0  0  0  0
   18.5232    3.9527  -28.5639 N   0  0  0  0  0
    1.7526    1.9482    4.0756 N   0  0  0  0  0
    2.5231    2.3545    5.1511 C   0  0  0  0  0
    3.3195    1.6142    5.7175 O   0  0  0  0  0
    2.3471    3.8461    5.5348 C   0  0  0  0  0
    0.9410    4.1068    6.0617 C   0  0  0  0  0
    3.3259    4.2225    6.5534 N   0  0  0  0  0
    4.4456    4.9900    6.5141 C   0  0  0  0  0
    5.1949    4.9262    7.4952 O   0  0  0  0  0
    4.8670    5.8491    5.3031 C   0  0  0  0  0
    5.7447    5.0078    4.3573 C   0  0  0  0  0
    6.4687    5.8703    3.3756 C   0  0  0  0  0
    7.5257    6.7435    3.5281 C   0  0  0  0  0
    7.8295    7.3592    2.3442 N   0  0  0  0  0
    6.9984    6.8490    1.4656 C   0  0  0  0  0
    6.1630    5.9313    2.0370 N   0  0  0  0  0
    3.7583    6.4897    4.5916 N   0  0  0  0  0
    3.1061    7.6491    4.8759 C   0  0  0  0  0
    2.1093    7.9086    4.1989 O   0  0  0  0  0
    3.5931    8.5634    6.0228 C   0  0  0  0  0
    4.9056    9.2546    5.6112 C   0  0  0  0  0
    4.7243   10.7166    6.0004 C   0  0  0  0  0
    3.2358   10.9414    5.8352 C   0  0  0  0  0
    2.6567    9.6803    6.2548 N   0  0  0  0  0
    1.3975    9.6343    6.8157 C   0  0  0  0  0
    0.7020   10.6438    6.9384 O   0  0  0  0  0
    0.8967    8.2672    7.2942 C   0  0  0  0  0
   -0.4585    8.2626    7.8319 N   0  0  0  0  0
   -1.6683    8.3799    7.2172 C   0  0  0  0  0
   -2.6662    8.2487    7.9343 O   0  0  0  0  0
   -1.7965    8.7057    5.7055 C   0  0  0  0  0
   -1.3541    7.5129    4.8317 C   0  0  0  0  0
   -1.5222    7.6936    3.3033 C   0  0  0  0  0
   -0.9152    8.9950    2.7777 C   0  0  0  0  0
   -0.9077    6.4951    2.5723 C   0  0  0  0  0
   -3.1997    9.0213    5.3808 N   0  0  0  0  0
   -4.0066   10.0737    5.6516 C   0  0  0  0  0
   -5.0912   10.0756    5.0533 O   0  0  0  0  0
   -3.6655   11.1787    6.6879 C   0  0  0  0  0
   -2.4972   12.0663    6.2364 C   0  0  0  0  0
   -2.1666   13.2362    7.1907 C   0  0  0  0  0
   -1.7308   12.7581    8.5765 C   0  0  0  0  0
   -1.0633   14.1059    6.5808 C   0  0  0  0  0
   -4.8798   12.0144    6.7862 N   0  0  0  0  0
   -6.0257   11.8545    7.4952 C   0  0  0  0  0
   -6.9951   12.5358    7.1283 O   0  0  0  0  0
   -6.1265   11.0822    8.8224 C   0  0  0  0  0
   -5.5996    9.6458    8.8104 C   0  0  0  0  0
   -6.3997    8.7601    9.7435 C   0  0  0  0  0
   -7.4853    8.0184    9.2530 C   0  0  0  0  0
   -8.2554    7.2350   10.1148 C   0  0  0  0  0
   -7.9404    7.1966   11.4688 C   0  0  0  0  0
   -6.8699    7.9257   11.9720 C   0  0  0  0  0
   -6.0998    8.7091   11.1117 C   0  0  0  0  0
   -8.6690    6.4494   12.3462 O   0  0  0  0  0
   -5.5112   11.9158    9.8614 N   0  0  0  0  0
   -6.0663   12.9895   10.5013 C   0  0  0  0  0
   -5.3287   13.7108   11.1754 O   0  0  0  0  0
   -7.5819   13.2197   10.4214 C   0  0  0  0  0
   -7.9358   14.5963   10.7410 N   0  0  0  0  0
   -8.1268   15.6815    9.9450 C   0  0  0  0  0
   -8.2296   16.7804   10.5018 O   0  0  0  0  0
   -8.1186   15.6193    8.3994 C   0  0  0  0  0
   -6.6759   15.6404    7.9063 C   0  0  0  0  0
   -8.8545   14.4933    7.8347 N   0  0  0  0  0
  -10.1899   14.3023    7.6547 C   0  0  0  0  0
  -10.5713   13.1771    7.3169 O   0  0  0  0  0
  -11.1920   15.4698    7.6776 C   0  0  0  0  0
  -11.2211   16.3311    8.9373 C   0  0  0  0  0
  -12.5250   16.9117    9.0654 O   0  0  0  0  0
  -10.9661   16.2535    6.4491 N   0  0  0  0  0
  -11.7378   16.1723    5.3229 C   0  0  0  0  0
  -11.1643   16.0147    4.2422 O   0  0  0  0  0
  -13.2808   16.1986    5.3971 C   0  0  0  0  0
  -13.8460   14.7841    5.4464 C   0  0  0  0  0
  -14.1529   14.3621    4.0308 C   0  0  0  0  0
  -15.2183   14.6109    3.4785 O   0  0  0  0  0
  -13.1346   13.7560    3.3604 N   0  0  0  0  0
  -13.7359   17.0346    6.5144 N   0  0  0  0  0
  -13.8786   18.3961    6.4702 C   0  0  0  0  0
  -13.3598   19.0624    7.3705 O   0  0  0  0  0
  -14.6429   19.0831    5.3061 C   0  0  0  0  0
  -13.7116   19.4012    4.1249 C   0  0  0  0  0
  -14.3138   20.3701    3.0857 C   0  0  0  0  0
  -14.3641   21.8096    3.6008 C   0  0  0  0  0
  -13.4884   20.3245    1.7952 C   0  0  0  0  0
  -15.7940   18.2615    4.9062 N   0  0  0  0  0
  -16.8941   18.1037    5.7116 C   0  0  0  0  0
  -17.1668   16.9627    6.0887 O   0  0  0  0  0
  -17.7581   19.3095    6.1316 C   0  0  0  0  0
  -17.5991   19.7014    7.6177 C   0  0  0  0  0
  -16.6733   20.8710    7.9216 C   0  0  0  0  0
  -18.9038   20.0000    8.1474 O   0  0  0  0  0
  -17.6910   20.4182    5.1727 N   0  0  0  0  0
  -18.5995   20.7735    4.2182 C   0  0  0  0  0
  -18.1606   21.3181    3.2006 O   0  0  0  0  0
  -20.1084   20.4826    4.3587 C   0  0  0  0  0
  -20.4253   19.0542    3.8936 C   0  0  0  0  0
  -21.8929   18.7652    3.8620 C   0  0  0  0  0
  -22.6195   18.1389    4.8556 C   0  0  0  0  0
  -23.9238   18.0627    4.4508 N   0  0  0  0  0
  -24.0671   18.6227    3.2031 C   0  0  0  0  0
  -25.2072   18.7590    2.4031 C   0  0  0  0  0
  -25.0543   19.3752    1.1580 C   0  0  0  0  0
  -23.8106   19.8361    0.7333 C   0  0  0  0  0
  -22.6804   19.6921    1.5462 C   0  0  0  0  0
  -22.8078   19.0730    2.8064 C   0  0  0  0  0
  -20.5442   20.7885    5.7265 N   0  0  0  0  0
  -20.6899   22.0613    6.2200 C   0  0  0  0  0
  -20.4008   22.2666    7.4005 O   0  0  0  0  0
  -21.1670   23.1702    5.2770 C   0  0  0  0  0
  -22.5344   22.9001    4.8169 N   0  0  0  0  0
    0.0263   -2.3232    0.2851 H   0  0  0  0  0
   -0.3456   -0.6013    0.1009 H   0  0  0  0  0
   -1.2065   -1.5857    1.3064 H   0  0  0  0  0
    1.8003   -1.1098    1.3211 H   0  0  0  0  0
    0.8758   -1.8835    2.6053 H   0  0  0  0  0
    0.6731    1.0588    1.7680 H   0  0  0  0  0
   -0.7968   -0.4469    3.9931 H   0  0  0  0  0
   -1.5204    0.2787    2.5461 H   0  0  0  0  0
   -0.8317    1.3097    3.7834 H   0  0  0  0  0
    1.7094   -0.0889    4.4263 H   0  0  0  0  0
    4.7368    0.6852    1.8406 H   0  0  0  0  0
    2.6778    1.6047    0.4062 H   0  0  0  0  0
    3.2656    3.6361    2.6159 H   0  0  0  0  0
    1.6888    3.1663    1.9737 H   0  0  0  0  0
    2.1531    4.9611   -0.9224 H   0  0  0  0  0
    5.9991    2.2317   -0.9766 H   0  0  0  0  0
    4.8715    1.7065   -2.8974 H   0  0  0  0  0
    2.1643    2.2343   -1.5883 H   0  0  0  0  0
    2.8843    0.6237   -1.7744 H   0  0  0  0  0
    1.2303   -0.1209   -3.2111 H   0  0  0  0  0
    1.0807    0.5747   -4.7931 H   0  0  0  0  0
    5.3022    5.3486   -2.9402 H   0  0  0  0  0
    7.2246    4.7513   -3.7545 H   0  0  0  0  0
    6.9736    1.8238   -2.9494 H   0  0  0  0  0
    7.7896    3.0831   -2.0331 H   0  0  0  0  0
   10.3071    3.9857   -3.2439 H   0  0  0  0  0
   10.3416    1.1050   -6.2739 H   0  0  0  0  0
    8.0599    0.9941   -5.1616 H   0  0  0  0  0
    5.5708    3.9324   -6.8977 H   0  0  0  0  0
    6.4801    5.9256   -7.3021 H   0  0  0  0  0
    6.2398    6.6916   -4.3620 H   0  0  0  0  0
    4.8319    6.5290   -5.4052 H   0  0  0  0  0
    5.7823    8.2151   -6.9717 H   0  0  0  0  0
    7.2269    8.3563   -5.9781 H   0  0  0  0  0
    5.8542    9.1380   -4.0501 H   0  0  0  0  0
    4.3843    8.9869   -4.9867 H   0  0  0  0  0
    3.6499    9.6288   -6.8756 H   0  0  0  0  0
    3.6432   10.9533   -7.8880 H   0  0  0  0  0
    5.9713   12.7157   -6.3415 H   0  0  0  0  0
    4.3771   12.9404   -6.7667 H   0  0  0  0  0
    9.8797    4.7574   -6.3461 H   0  0  0  0  0
    9.7779    4.0071   -8.4160 H   0  0  0  0  0
    7.0135    4.9016   -9.2436 H   0  0  0  0  0
    7.1907    3.4462   -8.2413 H   0  0  0  0  0
    8.4553    3.9220  -10.7291 H   0  0  0  0  0
   10.5958    7.4250   -9.2883 H   0  0  0  0  0
   12.2819    6.2742  -10.2370 H   0  0  0  0  0
   11.0600    3.5075   -9.9678 H   0  0  0  0  0
   11.9667    4.2051   -8.6296 H   0  0  0  0  0
   14.3719    4.7839   -8.8792 H   0  0  0  0  0
   16.4881    4.1248   -9.9517 H   0  0  0  0  0
   16.4702    2.8032  -12.0488 H   0  0  0  0  0
   14.3089    2.1413  -13.0792 H   0  0  0  0  0
   12.1745    2.8011  -12.0260 H   0  0  0  0  0
   10.0898    6.5372  -13.1423 H   0  0  0  0  0
   11.5623    8.1498  -13.4724 H   0  0  0  0  0
   12.5363    8.2888  -10.5871 H   0  0  0  0  0
   11.0010    8.9735  -11.0957 H   0  0  0  0  0
   11.3679   11.6464  -11.7868 H   0  0  0  0  0
   15.3029   11.4036  -13.1662 H   0  0  0  0  0
   14.6220    9.0674  -12.4609 H   0  0  0  0  0
   13.8965    5.2772  -13.6959 H   0  0  0  0  0
   13.2167    5.4528  -15.8709 H   0  0  0  0  0
   12.0887    8.2686  -15.5154 H   0  0  0  0  0
   11.0481    6.8457  -15.3869 H   0  0  0  0  0
   11.4900    5.9935  -18.6579 H   0  0  0  0  0
   16.4279    7.1569  -15.6397 H   0  0  0  0  0
   16.9619    5.3695  -16.8108 H   0  0  0  0  0
   14.4099    3.8623  -16.1168 H   0  0  0  0  0
   15.7644    4.0239  -15.0060 H   0  0  0  0  0
   17.2762    2.9939  -16.6917 H   0  0  0  0  0
   15.9518    2.9029  -17.8546 H   0  0  0  0  0
   14.6843    1.4055  -16.3036 H   0  0  0  0  0
   16.0050    1.4950  -15.1350 H   0  0  0  0  0
   17.5680    0.4821  -16.8229 H   0  0  0  0  0
   16.2519    0.3977  -17.9953 H   0  0  0  0  0
   15.0712   -1.0283  -16.4722 H   0  0  0  0  0
   16.2782   -0.9458  -15.3805 H   0  0  0  0  0
   15.1533    6.6277  -19.7612 H   0  0  0  0  0
   16.9622    7.8573  -19.9180 H   0  0  0  0  0
   17.8849    7.2715  -17.0619 H   0  0  0  0  0
   16.7696    8.5650  -17.4660 H   0  0  0  0  0
   17.6161   10.6189  -18.5355 H   0  0  0  0  0
   19.5960   12.0542  -18.8940 H   0  0  0  0  0
   22.1863    8.7088  -18.1227 H   0  0  0  0  0
   20.2383    7.2710  -17.7490 H   0  0  0  0  0
   22.8801   10.7918  -18.6584 H   0  0  0  0  0
   19.5380    5.4558  -20.6950 H   0  0  0  0  0
   18.7008    8.1854  -21.2681 H   0  0  0  0  0
   17.7904    6.9739  -22.1711 H   0  0  0  0  0
   20.9208    6.0852  -23.9773 H   0  0  0  0  0
   19.6649    4.3974  -24.6728 H   0  0  0  0  0
   17.5991    4.8083  -22.4722 H   0  0  0  0  0
   19.0979    3.9226  -22.2123 H   0  0  0  0  0
   17.0648    3.1839  -24.3761 H   0  0  0  0  0
   19.3519    1.5975  -23.0787 H   0  0  0  0  0
   19.3326    2.2085  -24.7380 H   0  0  0  0  0
   18.1917    0.9573  -24.2533 H   0  0  0  0  0
   17.3250    2.0949  -21.5212 H   0  0  0  0  0
   16.2563    1.4543  -22.7823 H   0  0  0  0  0
   15.9898    3.0808  -22.1423 H   0  0  0  0  0
   17.5698    6.5962  -26.6882 H   0  0  0  0  0
   19.2586    6.3277  -28.0644 H   0  0  0  0  0
   21.2389    5.4462  -25.9338 H   0  0  0  0  0
   20.8155    7.1517  -26.2196 H   0  0  0  0  0
   21.5352    6.1593  -27.4986 H   0  0  0  0  0
   18.0519    4.6469  -29.1266 H   0  0  0  0  0
   18.4770    2.9852  -28.8602 H   0  0  0  0  0
    0.9277    2.4909    3.8617 H   0  0  0  0  0
    2.5110    4.4275    4.6309 H   0  0  0  0  0
    0.7116    3.4548    6.9121 H   0  0  0  0  0
    0.1813    3.9302    5.2941 H   0  0  0  0  0
    0.8382    5.1426    6.3994 H   0  0  0  0  0
    3.3440    3.6136    7.3681 H   0  0  0  0  0
    5.4762    6.6516    5.7292 H   0  0  0  0  0
    5.1350    4.2640    3.8319 H   0  0  0  0  0
    6.4861    4.4427    4.9365 H   0  0  0  0  0
    8.0760    6.9729    4.4319 H   0  0  0  0  0
    6.9513    7.0966    0.4138 H   0  0  0  0  0
    5.4481    5.4055    1.5429 H   0  0  0  0  0
    3.4406    6.0696    3.7265 H   0  0  0  0  0
    3.6887    7.9876    6.9480 H   0  0  0  0  0
    5.0790    9.1789    4.5306 H   0  0  0  0  0
    5.7760    8.8230    6.1147 H   0  0  0  0  0
    5.0104   10.8535    7.0503 H   0  0  0  0  0
    5.3262   11.3966    5.3912 H   0  0  0  0  0
    2.8682   11.7833    6.4288 H   0  0  0  0  0
    2.9686   11.0992    4.7844 H   0  0  0  0  0
    1.5480    7.9449    8.1140 H   0  0  0  0  0
    0.9628    7.5289    6.5028 H   0  0  0  0  0
   -0.5510    8.1213    8.8311 H   0  0  0  0  0
   -1.1898    9.5818    5.4844 H   0  0  0  0  0
   -1.9189    6.6209    5.1371 H   0  0  0  0  0
   -0.3100    7.2719    5.0242 H   0  0  0  0  0
   -2.5913    7.7021    3.0598 H   0  0  0  0  0
    0.1391    9.0873    3.0514 H   0  0  0  0  0
   -1.4449    9.8686    3.1698 H   0  0  0  0  0
   -0.9843    9.0415    1.6854 H   0  0  0  0  0
    0.1719    6.4312    2.7444 H   0  0  0  0  0
   -1.0730    6.5720    1.4923 H   0  0  0  0  0
   -1.3610    5.5582    2.9130 H   0  0  0  0  0
   -3.6772    8.3758    4.7642 H   0  0  0  0  0
   -3.4657   10.7157    7.6510 H   0  0  0  0  0
   -2.7257   12.4751    5.2424 H   0  0  0  0  0
   -1.5956   11.4679    6.1086 H   0  0  0  0  0
   -3.0551   13.8681    7.3100 H   0  0  0  0  0
   -0.8530   12.1079    8.5180 H   0  0  0  0  0
   -2.5261   12.2039    9.0792 H   0  0  0  0  0
   -1.4749   13.6096    9.2166 H   0  0  0  0  0
   -0.1381   13.5362    6.4417 H   0  0  0  0  0
   -0.8398   14.9611    7.2276 H   0  0  0  0  0
   -1.3709   14.4977    5.6056 H   0  0  0  0  0
   -5.0954   12.5075    5.9253 H   0  0  0  0  0
   -7.2024   11.0328    9.0311 H   0  0  0  0  0
   -4.5510    9.6046    9.1229 H   0  0  0  0  0
   -5.6513    9.2191    7.8027 H   0  0  0  0  0
   -7.7406    8.0497    8.1954 H   0  0  0  0  0
   -9.0909    6.6701    9.7139 H   0  0  0  0  0
   -6.6374    7.8868   13.0324 H   0  0  0  0  0
   -5.2681    9.2805   11.5176 H   0  0  0  0  0
   -9.3873    6.0143   11.8585 H   0  0  0  0  0
   -4.5018   11.9033    9.9378 H   0  0  0  0  0
   -8.0505   12.5855   11.1811 H   0  0  0  0  0
   -7.9820   12.9465    9.4558 H   0  0  0  0  0
   -7.8117   14.8603   11.7127 H   0  0  0  0  0
   -8.6039   16.5311    8.0401 H   0  0  0  0  0
   -6.1073   14.7796    8.2673 H   0  0  0  0  0
   -6.1601   16.5397    8.2603 H   0  0  0  0  0
   -6.6374   15.6330    6.8119 H   0  0  0  0  0
   -8.3077   13.6603    7.5969 H   0  0  0  0  0
  -12.1720   14.9886    7.5998 H   0  0  0  0  0
  -10.4942   17.1465    8.9141 H   0  0  0  0  0
  -11.0515   15.7241    9.8311 H   0  0  0  0  0
  -12.4391   17.8797    8.9199 H   0  0  0  0  0
   -9.9892   16.2763    6.1733 H   0  0  0  0  0
  -13.5934   16.6842    4.4742 H   0  0  0  0  0
  -14.7840   14.7402    6.0124 H   0  0  0  0  0
  -13.1602   14.0573    5.8924 H   0  0  0  0  0
  -12.1684   13.8437    3.6590 H   0  0  0  0  0
  -13.2882   13.5644    2.3782 H   0  0  0  0  0
  -13.3589   16.7673    7.4219 H   0  0  0  0  0
  -15.0239   20.0129    5.7269 H   0  0  0  0  0
  -13.4408   18.4793    3.6030 H   0  0  0  0  0
  -12.7696   19.8179    4.5051 H   0  0  0  0  0
  -15.3330   20.0499    2.8384 H   0  0  0  0  0
  -13.3607   22.1815    3.8345 H   0  0  0  0  0
  -14.9728   21.8995    4.5037 H   0  0  0  0  0
  -14.7997   22.4725    2.8452 H   0  0  0  0  0
  -12.4515   20.6286    1.9751 H   0  0  0  0  0
  -13.9120   20.9919    1.0373 H   0  0  0  0  0
  -13.4765   19.3126    1.3759 H   0  0  0  0  0
  -15.5221   17.3301    4.6096 H   0  0  0  0  0
  -18.7606   18.8906    6.0458 H   0  0  0  0  0
  -17.2502   18.8303    8.1840 H   0  0  0  0  0
  -16.9807   21.7788    7.3924 H   0  0  0  0  0
  -15.6362   20.6476    7.6712 H   0  0  0  0  0
  -16.7125   21.1115    8.9903 H   0  0  0  0  0
  -19.0877   20.9618    8.0628 H   0  0  0  0  0
  -16.7638   20.6759    4.8672 H   0  0  0  0  0
  -20.6110   21.1826    3.6829 H   0  0  0  0  0
  -19.9407   18.3011    4.5215 H   0  0  0  0  0
  -20.0085   18.9005    2.8893 H   0  0  0  0  0
  -22.3185   17.7435    5.8174 H   0  0  0  0  0
  -24.6762   17.6520    4.9859 H   0  0  0  0  0
  -26.1767   18.3983    2.7306 H   0  0  0  0  0
  -25.9205   19.4928    0.5110 H   0  0  0  0  0
  -23.7137   20.3082   -0.2412 H   0  0  0  0  0
  -21.7151   20.0488    1.1991 H   0  0  0  0  0
  -20.2836   20.1392    6.4619 H   0  0  0  0  0
  -20.4755   23.2649    4.4350 H   0  0  0  0  0
  -21.1542   24.1182    5.8243 H   0  0  0  0  0
  -22.6043   21.9456    4.4602 H   0  0  0  0  0
  -22.7624   23.5199    4.0425 H   0  0  0  0  0
  1  2  1  0  0  0
  1230  1  0  0  0
  1231  1  0  0  0
  1232  1  0  0  0
  2  3  1  0  0  0
  2233  1  0  0  0
  2234  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3235  1  0  0  0
  4236  1  0  0  0
  4237  1  0  0  0
  4238  1  0  0  0
  5119  1  0  0  0
  5  6  1  0  0  0
  5239  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8240  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9241  1  0  0  0
 10 11  1  0  0  0
 10242  1  0  0  0
 10243  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13244  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16245  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17246  1  0  0  0
 18 19  1  0  0  0
 18247  1  0  0  0
 18248  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21249  1  0  0  0
 21250  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24251  1  0  0  0
 25 32  1  0  0  0
 25 26  1  0  0  0
 25252  1  0  0  0
 26 27  1  0  0  0
 26253  1  0  0  0
 26254  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28255  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30256  1  0  0  0
 31257  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34258  1  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35259  1  0  0  0
 36 37  1  0  0  0
 36260  1  0  0  0
 36261  1  0  0  0
 37 38  1  0  0  0
 37262  1  0  0  0
 37263  1  0  0  0
 38 39  1  0  0  0
 38264  1  0  0  0
 38265  1  0  0  0
 39 40  2  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 41266  1  0  0  0
 41267  1  0  0  0
 42268  1  0  0  0
 42269  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45270  1  0  0  0
 46 49  1  0  0  0
 46 47  1  0  0  0
 46271  1  0  0  0
 47 48  1  0  0  0
 47272  1  0  0  0
 47273  1  0  0  0
 48274  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51 52  1  0  0  0
 51275  1  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52276  1  0  0  0
 53 54  1  0  0  0
 53277  1  0  0  0
 53278  1  0  0  0
 54 55  2  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55279  1  0  0  0
 56 57  2  0  0  0
 56280  1  0  0  0
 57 58  1  0  0  0
 57281  1  0  0  0
 58 59  2  0  0  0
 58282  1  0  0  0
 59283  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62284  1  0  0  0
 63 70  1  0  0  0
 63 64  1  0  0  0
 63285  1  0  0  0
 64 65  1  0  0  0
 64286  1  0  0  0
 64287  1  0  0  0
 65 66  2  0  0  0
 65 69  1  0  0  0
 66 67  1  0  0  0
 66288  1  0  0  0
 67 68  2  0  0  0
 68 69  1  0  0  0
 68289  1  0  0  0
 69290  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72291  1  0  0  0
 73 78  1  0  0  0
 73 74  1  0  0  0
 73292  1  0  0  0
 74 75  1  0  0  0
 74293  1  0  0  0
 74294  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77295  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 81  1  0  0  0
 80296  1  0  0  0
 81 87  1  0  0  0
 81 82  1  0  0  0
 81297  1  0  0  0
 82 83  1  0  0  0
 82298  1  0  0  0
 82299  1  0  0  0
 83 84  1  0  0  0
 83300  1  0  0  0
 83301  1  0  0  0
 84 85  1  0  0  0
 84302  1  0  0  0
 84303  1  0  0  0
 85 86  1  0  0  0
 85304  1  0  0  0
 85305  1  0  0  0
 86306  1  0  0  0
 86307  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 89 90  1  0  0  0
 89308  1  0  0  0
 90 99  1  0  0  0
 90 91  1  0  0  0
 90309  1  0  0  0
 91 92  1  0  0  0
 91310  1  0  0  0
 91311  1  0  0  0
 92 93  2  0  0  0
 92 97  1  0  0  0
 93 94  1  0  0  0
 93312  1  0  0  0
 94 95  2  0  0  0
 94313  1  0  0  0
 95 96  1  0  0  0
 95 98  1  0  0  0
 96 97  2  0  0  0
 96314  1  0  0  0
 97315  1  0  0  0
 98316  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101102  1  0  0  0
101317  1  0  0  0
102103  1  0  0  0
102318  1  0  0  0
102319  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105106  1  0  0  0
105320  1  0  0  0
106111  1  0  0  0
106107  1  0  0  0
106321  1  0  0  0
107108  1  0  0  0
107322  1  0  0  0
107323  1  0  0  0
108110  1  0  0  0
108109  1  0  0  0
108324  1  0  0  0
109325  1  0  0  0
109326  1  0  0  0
109327  1  0  0  0
110328  1  0  0  0
110329  1  0  0  0
110330  1  0  0  0
111113  1  0  0  0
111112  2  0  0  0
113114  1  0  0  0
113331  1  0  0  0
114116  1  0  0  0
114115  1  0  0  0
114332  1  0  0  0
115333  1  0  0  0
115334  1  0  0  0
115335  1  0  0  0
116118  1  0  0  0
116117  2  0  0  0
118336  1  0  0  0
118337  1  0  0  0
119120  1  0  0  0
119338  1  0  0  0
120122  1  0  0  0
120121  2  0  0  0
122124  1  0  0  0
122123  1  0  0  0
122339  1  0  0  0
123340  1  0  0  0
123341  1  0  0  0
123342  1  0  0  0
124125  1  0  0  0
124343  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127134  1  0  0  0
127128  1  0  0  0
127344  1  0  0  0
128129  1  0  0  0
128345  1  0  0  0
128346  1  0  0  0
129130  2  0  0  0
129133  1  0  0  0
130131  1  0  0  0
130347  1  0  0  0
131132  2  0  0  0
132133  1  0  0  0
132348  1  0  0  0
133349  1  0  0  0
134135  1  0  0  0
134350  1  0  0  0
135137  1  0  0  0
135136  2  0  0  0
137141  1  0  0  0
137138  1  0  0  0
137351  1  0  0  0
138139  1  0  0  0
138352  1  0  0  0
138353  1  0  0  0
139140  1  0  0  0
139354  1  0  0  0
139355  1  0  0  0
140141  1  0  0  0
140356  1  0  0  0
140357  1  0  0  0
141142  1  0  0  0
142144  1  0  0  0
142143  2  0  0  0
144145  1  0  0  0
144358  1  0  0  0
144359  1  0  0  0
145146  1  0  0  0
145360  1  0  0  0
146148  1  0  0  0
146147  2  0  0  0
148153  1  0  0  0
148149  1  0  0  0
148361  1  0  0  0
149150  1  0  0  0
149362  1  0  0  0
149363  1  0  0  0
150152  1  0  0  0
150151  1  0  0  0
150364  1  0  0  0
151365  1  0  0  0
151366  1  0  0  0
151367  1  0  0  0
152368  1  0  0  0
152369  1  0  0  0
152370  1  0  0  0
153154  1  0  0  0
153371  1  0  0  0
154156  1  0  0  0
154155  2  0  0  0
156161  1  0  0  0
156157  1  0  0  0
156372  1  0  0  0
157158  1  0  0  0
157373  1  0  0  0
157374  1  0  0  0
158160  1  0  0  0
158159  1  0  0  0
158375  1  0  0  0
159376  1  0  0  0
159377  1  0  0  0
159378  1  0  0  0
160379  1  0  0  0
160380  1  0  0  0
160381  1  0  0  0
161162  1  0  0  0
161382  1  0  0  0
162164  1  0  0  0
162163  2  0  0  0
164173  1  0  0  0
164165  1  0  0  0
164383  1  0  0  0
165166  1  0  0  0
165384  1  0  0  0
165385  1  0  0  0
166167  2  0  0  0
166171  1  0  0  0
167168  1  0  0  0
167386  1  0  0  0
168169  2  0  0  0
168387  1  0  0  0
169170  1  0  0  0
169172  1  0  0  0
170171  2  0  0  0
170388  1  0  0  0
171389  1  0  0  0
172390  1  0  0  0
173174  1  0  0  0
173391  1  0  0  0
174176  1  0  0  0
174175  2  0  0  0
176177  1  0  0  0
176392  1  0  0  0
176393  1  0  0  0
177178  1  0  0  0
177394  1  0  0  0
178180  1  0  0  0
178179  2  0  0  0
180182  1  0  0  0
180181  1  0  0  0
180395  1  0  0  0
181396  1  0  0  0
181397  1  0  0  0
181398  1  0  0  0
182183  1  0  0  0
182399  1  0  0  0
183185  1  0  0  0
183184  2  0  0  0
185188  1  0  0  0
185186  1  0  0  0
185400  1  0  0  0
186187  1  0  0  0
186401  1  0  0  0
186402  1  0  0  0
187403  1  0  0  0
188189  1  0  0  0
188404  1  0  0  0
189191  1  0  0  0
189190  2  0  0  0
191196  1  0  0  0
191192  1  0  0  0
191405  1  0  0  0
192193  1  0  0  0
192406  1  0  0  0
192407  1  0  0  0
193195  1  0  0  0
193194  2  0  0  0
195408  1  0  0  0
195409  1  0  0  0
196197  1  0  0  0
196410  1  0  0  0
197199  1  0  0  0
197198  2  0  0  0
199204  1  0  0  0
199200  1  0  0  0
199411  1  0  0  0
200201  1  0  0  0
200412  1  0  0  0
200413  1  0  0  0
201203  1  0  0  0
201202  1  0  0  0
201414  1  0  0  0
202415  1  0  0  0
202416  1  0  0  0
202417  1  0  0  0
203418  1  0  0  0
203419  1  0  0  0
203420  1  0  0  0
204205  1  0  0  0
204421  1  0  0  0
205207  1  0  0  0
205206  2  0  0  0
207211  1  0  0  0
207208  1  0  0  0
207422  1  0  0  0
208210  1  0  0  0
208209  1  0  0  0
208423  1  0  0  0
209424  1  0  0  0
209425  1  0  0  0
209426  1  0  0  0
210427  1  0  0  0
211212  1  0  0  0
211428  1  0  0  0
212214  1  0  0  0
212213  2  0  0  0
214225  1  0  0  0
214215  1  0  0  0
214429  1  0  0  0
215216  1  0  0  0
215430  1  0  0  0
215431  1  0  0  0
216224  1  0  0  0
216217  2  0  0  0
217218  1  0  0  0
217432  1  0  0  0
218219  1  0  0  0
218433  1  0  0  0
219224  1  0  0  0
219220  2  0  0  0
220221  1  0  0  0
220434  1  0  0  0
221222  2  0  0  0
221435  1  0  0  0
222223  1  0  0  0
222436  1  0  0  0
223224  2  0  0  0
223437  1  0  0  0
225226  1  0  0  0
225438  1  0  0  0
226228  1  0  0  0
226227  2  0  0  0
228229  1  0  0  0
228439  1  0  0  0
228440  1  0  0  0
229441  1  0  0  0
229442  1  0  0  0
M  END

>  <Chemical Name>
BDBM85070

>  <PubChem CID>
91898915

>  <Formula>
C146H213N43O40

>  <Molecular Weight>
3210.571000

>  <IUPAC Name>


>  <XlogP>
-11.6

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
46

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N)NC(=O)C(C)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN

>  <Isomeric SMILES>
CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N)NC(=O)C(C)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN

>  <InChI Std. ID>
InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)

>  <InChI Key>
SLZIZIJTGAYEKK-UHFFFAOYSA-N

