
 BDBM50382998

439444  0  0  0  0  0  0  0  0999 V2000
   -1.8687    5.6590   -4.0729 C   0  0  0  0  0
   -0.9358    5.2150   -2.9531 C   0  0  0  0  0
    0.4289    5.9353   -2.9536 C   0  0  0  0  0
    0.2487    7.4550   -2.7887 C   0  0  0  0  0
    1.3777    5.3988   -1.8525 C   0  0  0  0  0
    1.3919    3.8585   -1.6765 C   0  0  0  0  0
    0.6471    3.3470   -0.8260 O   0  0  0  0  0
    2.0813    2.9657   -2.4301 N   0  0  0  0  0
    2.7038    2.9348   -3.7627 C   0  0  0  0  0
    1.7261    3.2129   -4.9117 C   0  0  0  0  0
    2.2464    2.6319   -6.2334 C   0  0  0  0  0
    1.2769    2.8790   -7.3864 C   0  0  0  0  0
    1.8900    2.4538   -8.6398 N   0  0  0  0  0
    1.8285    1.2344   -9.0121 C   0  0  0  0  0
    1.2590    0.1632   -8.4191 N   0  0  0  0  0
    2.4216    0.8579  -10.1652 N   0  0  0  0  0
    3.9905    3.7751   -3.8758 C   0  0  0  0  0
    3.9521    4.9744   -4.1714 O   0  0  0  0  0
    5.1875    3.2202   -3.5432 N   0  0  0  0  0
    5.4943    1.8351   -3.1741 C   0  0  0  0  0
    5.6486    0.9870   -4.4350 C   0  0  0  0  0
    6.8261    1.8382   -2.4085 C   0  0  0  0  0
    7.6769    2.7099   -2.6351 O   0  0  0  0  0
    7.1896    0.8107   -1.5962 N   0  0  0  0  0
    6.4234   -0.1451   -0.7766 C   0  0  0  0  0
    5.7530    0.5107    0.4643 C   0  0  0  0  0
    4.4293    1.2313    0.2123 C   0  0  0  0  0
    5.5477   -0.5217    1.5814 C   0  0  0  0  0
    5.5218   -1.1510   -1.5398 C   0  0  0  0  0
    4.4968   -0.7911   -2.1286 O   0  0  0  0  0
    5.7865   -2.4891   -1.5806 N   0  0  0  0  0
    7.0423   -3.2645   -1.5102 C   0  0  0  0  0
    7.8745   -3.2182   -2.8259 C   0  0  0  0  0
    8.4891   -1.8613   -3.1611 C   0  0  0  0  0
    8.9403   -4.3410   -2.8253 C   0  0  0  0  0
    9.5685   -4.5922   -4.1902 C   0  0  0  0  0
    7.8291   -3.0931   -0.1973 C   0  0  0  0  0
    8.8779   -2.4441   -0.1523 O   0  0  0  0  0
    7.3452   -3.5670    0.9886 N   0  0  0  0  0
    6.4992   -4.7411    1.2833 C   0  0  0  0  0
    5.1116   -4.7640    0.6272 C   0  0  0  0  0
    4.1450   -5.6633    1.3686 C   0  0  0  0  0
    3.3641   -5.1552    2.4156 C   0  0  0  0  0
    2.4934   -5.9908    3.1166 C   0  0  0  0  0
    2.3969   -7.3397    2.7801 C   0  0  0  0  0
    3.1709   -7.8550    1.7423 C   0  0  0  0  0
    4.0425   -7.0219    1.0396 C   0  0  0  0  0
    7.3654   -5.9612    0.9431 C   0  0  0  0  0
    7.3062   -6.4957   -0.1705 O   0  0  0  0  0
    8.3590   -6.3836    1.7765 N   0  0  0  0  0
    8.5617   -6.2558    3.2372 C   0  0  0  0  0
    8.4896   -4.8493    3.8822 C   0  0  0  0  0
    9.1707   -4.8340    5.2520 C   0  0  0  0  0
    9.1296   -3.8811    3.0417 O   0  0  0  0  0
    7.5526   -7.2080    3.8915 C   0  0  0  0  0
    6.3839   -6.8588    4.0808 O   0  0  0  0  0
    7.8631   -8.5037    4.1786 N   0  0  0  0  0
    9.1573   -9.1917    4.2993 C   0  0  0  0  0
    9.9376   -9.3135    2.9838 C   0  0  0  0  0
   11.0523  -10.3634    3.0856 C   0  0  0  0  0
   11.8004  -10.5178    1.7622 C   0  0  0  0  0
   12.9553  -11.3895    1.9446 N   0  0  0  0  0
   12.8355  -12.6562    1.8458 C   0  0  0  0  0
   11.7517  -13.4200    1.5917 N   0  0  0  0  0
   13.9163  -13.4440    2.0314 N   0  0  0  0  0
    9.9420   -8.5219    5.4489 C   0  0  0  0  0
   10.8677   -7.7357    5.2429 O   0  0  0  0  0
    9.5236   -8.6923    6.7416 N   0  0  0  0  0
    8.6822   -9.7657    7.2492 C   0  0  0  0  0
    9.5670  -10.9926    7.4509 C   0  0  0  0  0
    9.6969  -11.8331    6.5585 O   0  0  0  0  0
   10.3650  -11.0765    8.5534 N   0  0  0  0  0
   10.2333  -10.3638    9.8176 C   0  0  0  0  0
    9.6558  -11.3351   10.8440 C   0  0  0  0  0
    8.5253  -11.8073   10.6901 O   0  0  0  0  0
   10.3940  -11.7892   11.8929 N   0  0  0  0  0
   11.6971  -11.3663   12.4405 C   0  0  0  0  0
   12.8611  -11.3559   11.4359 C   0  0  0  0  0
   14.0650  -11.7878   12.0682 O   0  0  0  0  0
   11.5025   -9.9882   13.0902 C   0  0  0  0  0
   11.3449   -8.9786   12.3924 O   0  0  0  0  0
   11.3623   -9.8304   14.4359 N   0  0  0  0  0
   11.3502  -10.7893   15.5519 C   0  0  0  0  0
   10.2395  -11.8459   15.4368 C   0  0  0  0  0
    9.9529  -12.4956   16.7960 C   0  0  0  0  0
    8.8079  -13.5022   16.7180 C   0  0  0  0  0
    8.6242  -14.1295   18.0227 N   0  0  0  0  0
    7.8400  -13.6039   18.8824 C   0  0  0  0  0
    7.1000  -12.4757   18.8187 N   0  0  0  0  0
    7.6613  -14.2014   20.0800 N   0  0  0  0  0
   12.7533  -11.3914   15.7556 C   0  0  0  0  0
   13.0556  -12.4888   15.2801 O   0  0  0  0  0
   13.7486  -10.7012   16.3823 N   0  0  0  0  0
   13.7055   -9.6259   17.3884 C   0  0  0  0  0
   13.0627   -8.3039   16.9562 C   0  0  0  0  0
   13.3359   -7.1904   17.9247 C   0  0  0  0  0
   12.5569   -6.8549   19.0162 C   0  0  0  0  0
   13.1488   -5.8030   19.6611 N   0  0  0  0  0
   14.3018   -5.4356   19.0093 C   0  0  0  0  0
   15.2196   -4.4222   19.3095 C   0  0  0  0  0
   16.3157   -4.2683   18.4568 C   0  0  0  0  0
   16.4846   -5.0965   17.3502 C   0  0  0  0  0
   15.5590   -6.1079   17.0665 C   0  0  0  0  0
   14.4436   -6.2841   17.9106 C   0  0  0  0  0
   13.0631  -10.1735   18.6619 C   0  0  0  0  0
   11.8926  -10.4984   18.7943 O   0  0  0  0  0
   13.9486  -10.3851   19.6558 O   0  0  0  0  0
    2.7247    5.9232   -2.0321 N   0  0  0  0  0
    3.5653    6.1929   -0.9707 C   0  0  0  0  0
    3.1991    6.1875    0.2032 O   0  0  0  0  0
    5.0043    6.5524   -1.4011 C   0  0  0  0  0
    5.0671    7.9281   -2.0894 C   0  0  0  0  0
    4.9172    9.1094   -1.1553 C   0  0  0  0  0
    6.0517    9.7814   -0.6770 C   0  0  0  0  0
    5.9204   10.8494    0.2111 C   0  0  0  0  0
    4.6555   11.2607    0.6251 C   0  0  0  0  0
    3.5215   10.6045    0.1517 C   0  0  0  0  0
    3.6506    9.5336   -0.7337 C   0  0  0  0  0
    5.9344    6.4475   -0.2813 N   0  0  0  0  0
    6.3493    5.2048    0.1543 C   0  0  0  0  0
    5.9928    4.1597   -0.3819 O   0  0  0  0  0
    7.4287    5.2354    1.2589 C   0  0  0  0  0
    8.7478    4.7949    0.6007 C   0  0  0  0  0
    9.9457    4.8007    1.5457 C   0  0  0  0  0
    9.8302    3.7780    2.6471 C   0  0  0  0  0
    8.9057    2.9912    2.7862 O   0  0  0  0  0
   10.8737    3.8314    3.5006 O   0  0  0  0  0
    7.5624    6.5854    1.8200 N   0  0  0  0  0
    7.1464    7.1078    3.0005 C   0  0  0  0  0
    7.3134    8.3221    3.1616 O   0  0  0  0  0
    6.5826    6.2522    4.1539 C   0  0  0  0  0
    5.2795    5.5216    3.8005 C   0  0  0  0  0
    4.4898    5.1591    5.0639 C   0  0  0  0  0
    3.2010    4.4083    4.7364 C   0  0  0  0  0
    2.5490    4.0132    5.9810 N   0  0  0  0  0
    1.7139    4.7931    6.5501 C   0  0  0  0  0
    1.2811    6.0247    6.2028 N   0  0  0  0  0
    1.1356    4.4160    7.7110 N   0  0  0  0  0
    7.6072    5.3630    4.7094 N   0  0  0  0  0
    8.5963    5.7195    5.5928 C   0  0  0  0  0
    9.1513    4.8543    6.2682 O   0  0  0  0  0
    9.0366    7.1890    5.6320 C   0  0  0  0  0
   10.0103    7.5169    6.6692 N   0  0  0  0  0
   11.3418    7.2533    6.7512 C   0  0  0  0  0
   11.9674    7.7331    7.7064 O   0  0  0  0  0
   12.0695    6.3739    5.7187 C   0  0  0  0  0
   12.2252    7.0689    4.3575 C   0  0  0  0  0
   12.3227    6.0912    3.3061 O   0  0  0  0  0
   13.3893    6.0418    6.3011 N   0  0  0  0  0
   14.3109    5.2436    5.6771 C   0  0  0  0  0
   14.1155    4.7776    4.5541 O   0  0  0  0  0
   15.6260    5.0029    6.4515 C   0  0  0  0  0
   15.4197    3.8636    7.4593 C   0  0  0  0  0
   16.6114    3.6559    8.4158 C   0  0  0  0  0
   16.7094    4.7738    9.4565 C   0  0  0  0  0
   16.4778    2.3088    9.1312 C   0  0  0  0  0
   16.6327    4.6474    5.4446 N   0  0  0  0  0
   17.3429    5.4978    4.6459 C   0  0  0  0  0
   17.5358    5.1575    3.4754 O   0  0  0  0  0
   17.8804    6.8546    5.1511 C   0  0  0  0  0
   16.7807    7.9210    5.2247 C   0  0  0  0  0
   17.3647    9.3358    5.2540 C   0  0  0  0  0
   16.2676   10.3938    5.3700 C   0  0  0  0  0
   16.9119   11.7001    5.3797 N   0  0  0  0  0
   16.1746   12.7435    5.4219 C   0  0  0  0  0
   14.8294   12.8549    5.4776 N   0  0  0  0  0
   16.7395   13.9689    5.4078 N   0  0  0  0  0
   18.5673    6.6827    6.4324 N   0  0  0  0  0
   19.8691    6.3483    6.6695 C   0  0  0  0  0
   20.1192    5.7926    7.7434 O   0  0  0  0  0
   21.0000    6.6123    5.6466 C   0  0  0  0  0
   20.9688    5.6134    4.4592 C   0  0  0  0  0
   21.1910    6.2417    3.0805 C   0  0  0  0  0
   21.9998    4.4979    4.6773 C   0  0  0  0  0
   21.0099    8.0267    5.2630 N   0  0  0  0  0
   22.0805    8.8695    5.1540 C   0  0  0  0  0
   21.8790   10.0256    4.7884 O   0  0  0  0  0
   23.4709    8.3470    5.5378 C   0  0  0  0  0
   24.6102    9.2068    5.2332 N   0  0  0  0  0
   25.0771   10.3320    5.8469 C   0  0  0  0  0
   26.2475   10.6436    5.6044 O   0  0  0  0  0
   24.1804   11.2011    6.7577 C   0  0  0  0  0
   24.0352   10.5321    8.1411 C   0  0  0  0  0
   23.0685   11.2500    9.0610 C   0  0  0  0  0
   21.7259   11.4343    8.6949 C   0  0  0  0  0
   20.8512   12.1204    9.5388 C   0  0  0  0  0
   21.3096   12.6129   10.7536 C   0  0  0  0  0
   22.6302   12.4236   11.1452 C   0  0  0  0  0
   23.5075   11.7398   10.3001 C   0  0  0  0  0
   20.4237   13.2838   11.5430 O   0  0  0  0  0
   24.7362   12.5664    6.9236 N   0  0  0  0  0
   24.9043   13.5896    6.0387 C   0  0  0  0  0
   25.0736   14.7107    6.5350 O   0  0  0  0  0
   25.0417   13.3646    4.5120 C   0  0  0  0  0
   23.8151   12.7464    3.8377 C   0  0  0  0  0
   22.9595   13.9446    3.4691 C   0  0  0  0  0
   23.9960   14.9448    3.0089 C   0  0  0  0  0
   25.1857   14.6538    3.7974 N   0  0  0  0  0
   26.2670   15.4929    3.6624 C   0  0  0  0  0
   26.1832   16.4309    2.8528 O   0  0  0  0  0
   27.5456   15.3810    4.5536 C   0  0  0  0  0
   28.1691   13.9973    4.6528 C   0  0  0  0  0
   28.5528   16.2625    3.9249 N   0  0  0  0  0
   28.7083   17.6133    3.9994 C   0  0  0  0  0
   29.3169   18.1497    3.0656 O   0  0  0  0  0
   28.2936   18.4460    5.2298 C   0  0  0  0  0
   26.8114   18.4350    5.5707 C   0  0  0  0  0
   29.1162   18.0410    6.3670 N   0  0  0  0  0
   30.3598   18.4709    6.7294 C   0  0  0  0  0
   31.0046   17.7322    7.4824 O   0  0  0  0  0
   30.9266   19.8552    6.3207 C   0  0  0  0  0
   31.2218   20.0162    4.8258 C   0  0  0  0  0
   32.2018   21.1587    4.5305 C   0  0  0  0  0
   32.4223   21.3184    3.0260 C   0  0  0  0  0
   33.3325   22.4318    2.7720 N   0  0  0  0  0
   34.5921   22.2362    2.7119 C   0  0  0  0  0
   35.3180   21.1074    2.8624 N   0  0  0  0  0
   35.4170   23.2817    2.4852 N   0  0  0  0  0
   30.0713   20.9365    6.8518 N   0  0  0  0  0
   -2.7574    5.0197   -4.0944 H   0  0  0  0  0
   -1.3759    5.5853   -5.0475 H   0  0  0  0  0
   -2.2109    6.6879   -3.9303 H   0  0  0  0  0
   -0.7838    4.1368   -3.0732 H   0  0  0  0  0
   -1.4368    5.3613   -1.9886 H   0  0  0  0  0
    0.8961    5.7921   -3.9300 H   0  0  0  0  0
   -0.2739    7.6928   -1.8562 H   0  0  0  0  0
   -0.3220    7.8819   -3.6190 H   0  0  0  0  0
    1.2142    7.9708   -2.7780 H   0  0  0  0  0
    1.0191    5.7827   -0.8868 H   0  0  0  0  0
    1.8967    2.0401   -2.0576 H   0  0  0  0  0
    2.9876    1.8831   -3.8692 H   0  0  0  0  0
    1.5782    4.2840   -5.0506 H   0  0  0  0  0
    0.7479    2.7718   -4.6855 H   0  0  0  0  0
    2.4152    1.5541   -6.1213 H   0  0  0  0  0
    3.2193    3.0765   -6.4773 H   0  0  0  0  0
    1.0665    3.9520   -7.4655 H   0  0  0  0  0
    0.3108    2.3941   -7.2076 H   0  0  0  0  0
    0.5984    0.3865   -7.6872 H   0  0  0  0  0
    0.8516   -0.4747   -9.0934 H   0  0  0  0  0
    2.9809    1.6257  -10.5258 H   0  0  0  0  0
    2.9914    0.0286  -10.0519 H   0  0  0  0  0
    5.9907    3.8423   -3.5744 H   0  0  0  0  0
    4.6865    1.4743   -2.5466 H   0  0  0  0  0
    6.4541    1.3736   -5.0707 H   0  0  0  0  0
    4.7343    0.9872   -5.0355 H   0  0  0  0  0
    5.8938   -0.0512   -4.2004 H   0  0  0  0  0
    8.1150    0.9966   -1.2247 H   0  0  0  0  0
    7.2344   -0.7357   -0.3579 H   0  0  0  0  0
    6.4527    1.2615    0.8580 H   0  0  0  0  0
    3.6514    0.5527   -0.1487 H   0  0  0  0  0
    4.5436    2.0463   -0.5017 H   0  0  0  0  0
    4.0590    1.6815    1.1408 H   0  0  0  0  0
    4.8617   -1.3168    1.2731 H   0  0  0  0  0
    5.1316   -0.0480    2.4773 H   0  0  0  0  0
    6.4997   -0.9779    1.8698 H   0  0  0  0  0
    5.0645   -2.9488   -2.1236 H   0  0  0  0  0
    6.6852   -4.2970   -1.4851 H   0  0  0  0  0
    7.1725   -3.4459   -3.6417 H   0  0  0  0  0
    9.2090   -1.5294   -2.4096 H   0  0  0  0  0
    7.7143   -1.1037   -3.2645 H   0  0  0  0  0
    9.0089   -1.8881   -4.1237 H   0  0  0  0  0
    8.4760   -5.2799   -2.4999 H   0  0  0  0  0
    9.7349   -4.1148   -2.1053 H   0  0  0  0  0
    8.8010   -4.7732   -4.9495 H   0  0  0  0  0
   10.2143   -5.4754   -4.1470 H   0  0  0  0  0
   10.1866   -3.7500   -4.5126 H   0  0  0  0  0
    8.0648   -3.4245    1.7009 H   0  0  0  0  0
    6.3377   -4.7134    2.3600 H   0  0  0  0  0
    5.1399   -5.1010   -0.4131 H   0  0  0  0  0
    4.6898   -3.7519    0.6110 H   0  0  0  0  0
    3.4317   -4.1066    2.6967 H   0  0  0  0  0
    1.8946   -5.5898    3.9300 H   0  0  0  0  0
    1.7220   -7.9896    3.3302 H   0  0  0  0  0
    3.0996   -8.9076    1.4825 H   0  0  0  0  0
    4.6447   -7.4422    0.2362 H   0  0  0  0  0
    8.8651   -7.1480    1.3486 H   0  0  0  0  0
    9.5794   -6.6103    3.3895 H   0  0  0  0  0
    7.4585   -4.5202    4.0320 H   0  0  0  0  0
   10.2430   -5.0360    5.1586 H   0  0  0  0  0
    8.7264   -5.5658    5.9326 H   0  0  0  0  0
    9.0810   -3.8429    5.7104 H   0  0  0  0  0
    9.4080   -3.1252    3.5918 H   0  0  0  0  0
    7.0608   -8.9941    4.5568 H   0  0  0  0  0
    8.9029  -10.2112    4.6058 H   0  0  0  0  0
   10.3936   -8.3648    2.6908 H   0  0  0  0  0
    9.2489   -9.5988    2.1787 H   0  0  0  0  0
   10.6271  -11.3295    3.3830 H   0  0  0  0  0
   11.7614  -10.0779    3.8723 H   0  0  0  0  0
   12.1719   -9.5397    1.4345 H   0  0  0  0  0
   11.1333  -10.8670    0.9661 H   0  0  0  0  0
   10.9558  -12.9197    1.2212 H   0  0  0  0  0
   11.9756  -14.2270    1.0211 H   0  0  0  0  0
   14.6886  -12.8807    2.3754 H   0  0  0  0  0
   13.7257  -14.2084    2.6675 H   0  0  0  0  0
   10.1375   -8.2328    7.4039 H   0  0  0  0  0
    7.8830  -10.0117    6.5465 H   0  0  0  0  0
    8.2136   -9.4400    8.1786 H   0  0  0  0  0
   10.9039  -11.9353    8.5623 H   0  0  0  0  0
    9.5653   -9.5047    9.7418 H   0  0  0  0  0
   11.2181   -9.9938   10.0760 H   0  0  0  0  0
    9.8690  -12.4440   12.4612 H   0  0  0  0  0
   11.9297  -12.1065   13.2020 H   0  0  0  0  0
   13.0602  -10.3620   11.0263 H   0  0  0  0  0
   12.6656  -12.0493   10.6112 H   0  0  0  0  0
   14.7545  -11.8378   11.3829 H   0  0  0  0  0
   11.1742   -8.8636   14.6732 H   0  0  0  0  0
   11.1045  -10.1885   16.4276 H   0  0  0  0  0
   10.5009  -12.6331   14.7241 H   0  0  0  0  0
    9.3217  -11.3714   15.0671 H   0  0  0  0  0
    9.7046  -11.7184   17.5286 H   0  0  0  0  0
   10.8542  -12.9988   17.1673 H   0  0  0  0  0
    9.0579  -14.2887   15.9966 H   0  0  0  0  0
    7.8888  -13.0325   16.3486 H   0  0  0  0  0
    7.3679  -11.8437   18.0765 H   0  0  0  0  0
    7.0675  -11.9931   19.7093 H   0  0  0  0  0
    8.0966  -15.1193   20.0682 H   0  0  0  0  0
    6.6824  -14.2776   20.3277 H   0  0  0  0  0
   14.5911  -11.2668   16.4061 H   0  0  0  0  0
   14.7625   -9.4286   17.6133 H   0  0  0  0  0
   11.9766   -8.3912   16.8660 H   0  0  0  0  0
   13.4327   -8.0213   15.9629 H   0  0  0  0  0
   11.6342   -7.2780   19.3930 H   0  0  0  0  0
   12.7959   -5.3546   20.4956 H   0  0  0  0  0
   15.0903   -3.7744   20.1705 H   0  0  0  0  0
   17.0460   -3.4884   18.6609 H   0  0  0  0  0
   17.3434   -4.9565   16.6981 H   0  0  0  0  0
   15.7040   -6.7437   16.1983 H   0  0  0  0  0
   13.4251  -10.8034   20.3717 H   0  0  0  0  0
    3.1509    5.8068   -2.9517 H   0  0  0  0  0
    5.3141    5.7997   -2.1339 H   0  0  0  0  0
    4.3072    8.0048   -2.8775 H   0  0  0  0  0
    6.0325    8.0167   -2.6058 H   0  0  0  0  0
    7.0469    9.4759   -0.9921 H   0  0  0  0  0
    6.8049   11.3608    0.5819 H   0  0  0  0  0
    4.5533   12.0925    1.3169 H   0  0  0  0  0
    2.5338   10.9236    0.4745 H   0  0  0  0  0
    2.7521    9.0312   -1.0847 H   0  0  0  0  0
    5.8439    7.1544    0.4408 H   0  0  0  0  0
    7.1286    4.5377    2.0368 H   0  0  0  0  0
    8.9745    5.4609   -0.2429 H   0  0  0  0  0
    8.6250    3.7909    0.1734 H   0  0  0  0  0
   10.0637    5.7920    1.9924 H   0  0  0  0  0
   10.8481    4.5674    0.9698 H   0  0  0  0  0
   11.5037    4.5593    3.2845 H   0  0  0  0  0
    7.8927    7.2975    1.1772 H   0  0  0  0  0
    6.3382    6.9737    4.9451 H   0  0  0  0  0
    5.4735    4.6010    3.2433 H   0  0  0  0  0
    4.6589    6.1607    3.1602 H   0  0  0  0  0
    4.2516    6.0720    5.6236 H   0  0  0  0  0
    5.1090    4.5400    5.7252 H   0  0  0  0  0
    3.4392    3.4955    4.1780 H   0  0  0  0  0
    2.5493    4.9985    4.0832 H   0  0  0  0  0
    1.4679    6.2776    5.2411 H   0  0  0  0  0
    0.2989    6.1533    6.4182 H   0  0  0  0  0
    1.5769    3.5652    8.0478 H   0  0  0  0  0
    1.1774    5.1423    8.4147 H   0  0  0  0  0
    7.4224    4.3621    4.7126 H   0  0  0  0  0
    8.1673    7.8187    5.8391 H   0  0  0  0  0
    9.4458    7.4538    4.6585 H   0  0  0  0  0
    9.6654    8.0413    7.4647 H   0  0  0  0  0
   11.5387    5.4242    5.6182 H   0  0  0  0  0
   13.1246    7.6950    4.3231 H   0  0  0  0  0
   11.3852    7.7164    4.1085 H   0  0  0  0  0
   13.1932    5.6452    3.4617 H   0  0  0  0  0
   13.5323    6.3577    7.2584 H   0  0  0  0  0
   15.9039    5.9248    6.9578 H   0  0  0  0  0
   15.2343    2.9333    6.9047 H   0  0  0  0  0
   14.5123    4.0470    8.0498 H   0  0  0  0  0
   17.5435    3.6356    7.8382 H   0  0  0  0  0
   15.8042    4.8229   10.0715 H   0  0  0  0  0
   16.8507    5.7521    8.9909 H   0  0  0  0  0
   17.5606    4.6045   10.1250 H   0  0  0  0  0
   15.5594    2.2635    9.7266 H   0  0  0  0  0
   17.3263    2.1388    9.8026 H   0  0  0  0  0
   16.4555    1.4855    8.4095 H   0  0  0  0  0
   16.3509    3.8468    4.8824 H   0  0  0  0  0
   18.6150    7.1644    4.4043 H   0  0  0  0  0
   16.1591    7.7909    6.1150 H   0  0  0  0  0
   16.1157    7.8258    4.3571 H   0  0  0  0  0
   17.9500    9.5137    4.3431 H   0  0  0  0  0
   18.0568    9.4396    6.0989 H   0  0  0  0  0
   15.7051   10.2357    6.2980 H   0  0  0  0  0
   15.5802   10.3053    4.5202 H   0  0  0  0  0
   14.3499   12.0100    5.7584 H   0  0  0  0  0
   14.5357   13.6424    6.0450 H   0  0  0  0  0
   17.7339   13.8898    5.2151 H   0  0  0  0  0
   16.2984   14.5940    4.7443 H   0  0  0  0  0
   17.9949    6.3790    7.2087 H   0  0  0  0  0
   21.9223    6.4448    6.2146 H   0  0  0  0  0
   19.9985    5.1104    4.4341 H   0  0  0  0  0
   22.1759    6.7135    3.0058 H   0  0  0  0  0
   20.4278    6.9934    2.8558 H   0  0  0  0  0
   21.1302    5.4784    2.2967 H   0  0  0  0  0
   23.0208    4.8941    4.6766 H   0  0  0  0  0
   21.9303    3.7448    3.8847 H   0  0  0  0  0
   21.8289    3.9912    5.6329 H   0  0  0  0  0
   20.1320    8.4773    5.0333 H   0  0  0  0  0
   23.6467    7.4264    4.9712 H   0  0  0  0  0
   23.4873    8.1007    6.5997 H   0  0  0  0  0
   25.3371    8.7844    4.6660 H   0  0  0  0  0
   23.2020   11.3235    6.3002 H   0  0  0  0  0
   25.0240   10.4718    8.6155 H   0  0  0  0  0
   23.6869    9.5007    8.0612 H   0  0  0  0  0
   21.3439   11.0583    7.7478 H   0  0  0  0  0
   19.8163   12.2750    9.2451 H   0  0  0  0  0
   22.9941   12.7990   12.0965 H   0  0  0  0  0
   24.5391   11.5990   10.6166 H   0  0  0  0  0
   20.8942   13.6120   12.3266 H   0  0  0  0  0
   24.6485   12.9538    7.8570 H   0  0  0  0  0
   25.9217   12.7526    4.3198 H   0  0  0  0  0
   23.2498   12.0458    4.4372 H   0  0  0  0  0
   24.1249   12.2253    2.9223 H   0  0  0  0  0
   22.2186   13.7196    2.6974 H   0  0  0  0  0
   22.4334   14.3166    4.3562 H   0  0  0  0  0
   24.2448   14.8001    1.9510 H   0  0  0  0  0
   23.6720   15.9796    3.1586 H   0  0  0  0  0
   27.3246   15.7536    5.5520 H   0  0  0  0  0
   28.1508   13.4770    3.6897 H   0  0  0  0  0
   27.6564   13.3804    5.3942 H   0  0  0  0  0
   29.2144   14.0598    4.9782 H   0  0  0  0  0
   28.8369   15.9629    2.9986 H   0  0  0  0  0
   28.5263   19.4813    4.9779 H   0  0  0  0  0
   26.4970   17.5361    6.1044 H   0  0  0  0  0
   26.1963   18.5419    4.6725 H   0  0  0  0  0
   26.5796   19.2745    6.2372 H   0  0  0  0  0
   28.9554   17.1014    6.7094 H   0  0  0  0  0
   31.8850   19.9348    6.8518 H   0  0  0  0  0
   30.3051   20.2172    4.2658 H   0  0  0  0  0
   31.6345   19.0784    4.4333 H   0  0  0  0  0
   33.1586   20.9620    5.0289 H   0  0  0  0  0
   31.8191   22.1012    4.9405 H   0  0  0  0  0
   31.4676   21.5511    2.5394 H   0  0  0  0  0
   32.7656   20.3824    2.5717 H   0  0  0  0  0
   34.7792   20.2525    2.8246 H   0  0  0  0  0
   36.1028   21.0713    2.2229 H   0  0  0  0  0
   34.8811   24.1436    2.5345 H   0  0  0  0  0
   36.1848   23.3056    3.1444 H   0  0  0  0  0
   29.1359   20.8587    6.4611 H   0  0  0  0  0
   29.9686   20.7967    7.8575 H   0  0  0  0  0
  1  2  1  0  0  0
  1220  1  0  0  0
  1221  1  0  0  0
  1222  1  0  0  0
  2  3  1  0  0  0
  2223  1  0  0  0
  2224  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3225  1  0  0  0
  4226  1  0  0  0
  4227  1  0  0  0
  4228  1  0  0  0
  5108  1  0  0  0
  5  6  1  0  0  0
  5229  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8230  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9231  1  0  0  0
 10 11  1  0  0  0
 10232  1  0  0  0
 10233  1  0  0  0
 11 12  1  0  0  0
 11234  1  0  0  0
 11235  1  0  0  0
 12 13  1  0  0  0
 12236  1  0  0  0
 12237  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15238  1  0  0  0
 15239  1  0  0  0
 16240  1  0  0  0
 16241  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19242  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20243  1  0  0  0
 21244  1  0  0  0
 21245  1  0  0  0
 21246  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24247  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25248  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26249  1  0  0  0
 27250  1  0  0  0
 27251  1  0  0  0
 27252  1  0  0  0
 28253  1  0  0  0
 28254  1  0  0  0
 28255  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31256  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 32257  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33258  1  0  0  0
 34259  1  0  0  0
 34260  1  0  0  0
 34261  1  0  0  0
 35 36  1  0  0  0
 35262  1  0  0  0
 35263  1  0  0  0
 36264  1  0  0  0
 36265  1  0  0  0
 36266  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39267  1  0  0  0
 40 48  1  0  0  0
 40 41  1  0  0  0
 40268  1  0  0  0
 41 42  1  0  0  0
 41269  1  0  0  0
 41270  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43271  1  0  0  0
 44 45  2  0  0  0
 44272  1  0  0  0
 45 46  1  0  0  0
 45273  1  0  0  0
 46 47  2  0  0  0
 46274  1  0  0  0
 47275  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50276  1  0  0  0
 51 55  1  0  0  0
 51 52  1  0  0  0
 51277  1  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 52278  1  0  0  0
 53279  1  0  0  0
 53280  1  0  0  0
 53281  1  0  0  0
 54282  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57283  1  0  0  0
 58 66  1  0  0  0
 58 59  1  0  0  0
 58284  1  0  0  0
 59 60  1  0  0  0
 59285  1  0  0  0
 59286  1  0  0  0
 60 61  1  0  0  0
 60287  1  0  0  0
 60288  1  0  0  0
 61 62  1  0  0  0
 61289  1  0  0  0
 61290  1  0  0  0
 62 63  2  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64291  1  0  0  0
 64292  1  0  0  0
 65293  1  0  0  0
 65294  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 68295  1  0  0  0
 69 70  1  0  0  0
 69296  1  0  0  0
 69297  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72298  1  0  0  0
 73 74  1  0  0  0
 73299  1  0  0  0
 73300  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76301  1  0  0  0
 77 80  1  0  0  0
 77 78  1  0  0  0
 77302  1  0  0  0
 78 79  1  0  0  0
 78303  1  0  0  0
 78304  1  0  0  0
 79305  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82306  1  0  0  0
 83 91  1  0  0  0
 83 84  1  0  0  0
 83307  1  0  0  0
 84 85  1  0  0  0
 84308  1  0  0  0
 84309  1  0  0  0
 85 86  1  0  0  0
 85310  1  0  0  0
 85311  1  0  0  0
 86 87  1  0  0  0
 86312  1  0  0  0
 86313  1  0  0  0
 87 88  2  0  0  0
 88 90  1  0  0  0
 88 89  1  0  0  0
 89314  1  0  0  0
 89315  1  0  0  0
 90316  1  0  0  0
 90317  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93 94  1  0  0  0
 93318  1  0  0  0
 94105  1  0  0  0
 94 95  1  0  0  0
 94319  1  0  0  0
 95 96  1  0  0  0
 95320  1  0  0  0
 95321  1  0  0  0
 96104  1  0  0  0
 96 97  2  0  0  0
 97 98  1  0  0  0
 97322  1  0  0  0
 98 99  1  0  0  0
 98323  1  0  0  0
 99104  1  0  0  0
 99100  2  0  0  0
100101  1  0  0  0
100324  1  0  0  0
101102  2  0  0  0
101325  1  0  0  0
102103  1  0  0  0
102326  1  0  0  0
103104  2  0  0  0
103327  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107328  1  0  0  0
108109  1  0  0  0
108329  1  0  0  0
109111  1  0  0  0
109110  2  0  0  0
111119  1  0  0  0
111112  1  0  0  0
111330  1  0  0  0
112113  1  0  0  0
112331  1  0  0  0
112332  1  0  0  0
113114  2  0  0  0
113118  1  0  0  0
114115  1  0  0  0
114333  1  0  0  0
115116  2  0  0  0
115334  1  0  0  0
116117  1  0  0  0
116335  1  0  0  0
117118  2  0  0  0
117336  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
122128  1  0  0  0
122123  1  0  0  0
122339  1  0  0  0
123124  1  0  0  0
123340  1  0  0  0
123341  1  0  0  0
124125  1  0  0  0
124342  1  0  0  0
124343  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127344  1  0  0  0
128129  1  0  0  0
128345  1  0  0  0
129131  1  0  0  0
129130  2  0  0  0
131139  1  0  0  0
131132  1  0  0  0
131346  1  0  0  0
132133  1  0  0  0
132347  1  0  0  0
132348  1  0  0  0
133134  1  0  0  0
133349  1  0  0  0
133350  1  0  0  0
134135  1  0  0  0
134351  1  0  0  0
134352  1  0  0  0
135136  2  0  0  0
136138  1  0  0  0
136137  1  0  0  0
137353  1  0  0  0
137354  1  0  0  0
138355  1  0  0  0
138356  1  0  0  0
139140  1  0  0  0
139357  1  0  0  0
140142  1  0  0  0
140141  2  0  0  0
142143  1  0  0  0
142358  1  0  0  0
142359  1  0  0  0
143144  1  0  0  0
143360  1  0  0  0
144146  1  0  0  0
144145  2  0  0  0
146149  1  0  0  0
146147  1  0  0  0
146361  1  0  0  0
147148  1  0  0  0
147362  1  0  0  0
147363  1  0  0  0
148364  1  0  0  0
149150  1  0  0  0
149365  1  0  0  0
150152  1  0  0  0
150151  2  0  0  0
152157  1  0  0  0
152153  1  0  0  0
152366  1  0  0  0
153154  1  0  0  0
153367  1  0  0  0
153368  1  0  0  0
154156  1  0  0  0
154155  1  0  0  0
154369  1  0  0  0
155370  1  0  0  0
155371  1  0  0  0
155372  1  0  0  0
156373  1  0  0  0
156374  1  0  0  0
156375  1  0  0  0
157158  1  0  0  0
157376  1  0  0  0
158160  1  0  0  0
158159  2  0  0  0
160168  1  0  0  0
160161  1  0  0  0
160377  1  0  0  0
161162  1  0  0  0
161378  1  0  0  0
161379  1  0  0  0
162163  1  0  0  0
162380  1  0  0  0
162381  1  0  0  0
163164  1  0  0  0
163382  1  0  0  0
163383  1  0  0  0
164165  2  0  0  0
165167  1  0  0  0
165166  1  0  0  0
166384  1  0  0  0
166385  1  0  0  0
167386  1  0  0  0
167387  1  0  0  0
168169  1  0  0  0
168388  1  0  0  0
169171  1  0  0  0
169170  2  0  0  0
171175  1  0  0  0
171172  1  0  0  0
171389  1  0  0  0
172174  1  0  0  0
172173  1  0  0  0
172390  1  0  0  0
173391  1  0  0  0
173392  1  0  0  0
173393  1  0  0  0
174394  1  0  0  0
174395  1  0  0  0
174396  1  0  0  0
175176  1  0  0  0
175397  1  0  0  0
176178  1  0  0  0
176177  2  0  0  0
178179  1  0  0  0
178398  1  0  0  0
178399  1  0  0  0
179180  1  0  0  0
179400  1  0  0  0
180182  1  0  0  0
180181  2  0  0  0
182191  1  0  0  0
182183  1  0  0  0
182401  1  0  0  0
183184  1  0  0  0
183402  1  0  0  0
183403  1  0  0  0
184185  2  0  0  0
184189  1  0  0  0
185186  1  0  0  0
185404  1  0  0  0
186187  2  0  0  0
186405  1  0  0  0
187188  1  0  0  0
187190  1  0  0  0
188189  2  0  0  0
188406  1  0  0  0
189407  1  0  0  0
190408  1  0  0  0
191192  1  0  0  0
191409  1  0  0  0
192194  1  0  0  0
192193  2  0  0  0
194198  1  0  0  0
194195  1  0  0  0
194410  1  0  0  0
195196  1  0  0  0
195411  1  0  0  0
195412  1  0  0  0
196197  1  0  0  0
196413  1  0  0  0
196414  1  0  0  0
197198  1  0  0  0
197415  1  0  0  0
197416  1  0  0  0
198199  1  0  0  0
199201  1  0  0  0
199200  2  0  0  0
201203  1  0  0  0
201202  1  0  0  0
201417  1  0  0  0
202418  1  0  0  0
202419  1  0  0  0
202420  1  0  0  0
203204  1  0  0  0
203421  1  0  0  0
204206  1  0  0  0
204205  2  0  0  0
206208  1  0  0  0
206207  1  0  0  0
206422  1  0  0  0
207423  1  0  0  0
207424  1  0  0  0
207425  1  0  0  0
208209  1  0  0  0
208426  1  0  0  0
209211  1  0  0  0
209210  2  0  0  0
211219  1  0  0  0
211212  1  0  0  0
211427  1  0  0  0
212213  1  0  0  0
212428  1  0  0  0
212429  1  0  0  0
213214  1  0  0  0
213430  1  0  0  0
213431  1  0  0  0
214215  1  0  0  0
214432  1  0  0  0
214433  1  0  0  0
215216  2  0  0  0
216218  1  0  0  0
216217  1  0  0  0
217434  1  0  0  0
217435  1  0  0  0
218436  1  0  0  0
218437  1  0  0  0
219438  1  0  0  0
219439  1  0  0  0
M  END

>  <Chemical Name>
BDBM50382998

>  <PubChem CID>
91929855

>  <Formula>
C139H220N46O34

>  <Molecular Weight>
3079.577000

>  <IUPAC Name>


>  <XlogP>
-9.3

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
41

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C139H220N46O34/c1-15-73(9)108(129(214)173-89(41-28-54-156-137(147)148)117(202)165-76(12)112(197)181-107(72(7)8)128(213)183-109(74(10)16-2)130(215)177-96(60-80-34-21-18-22-35-80)124(209)184-110(78(14)188)131(216)171-87(39-26-52-154-135(143)144)114(199)161-64-101(190)160-65-102(191)168-99(69-187)125(210)169-90(42-29-55-157-138(149)150)120(205)178-97(133(218)219)62-82-63-159-86-38-24-23-36-84(82)86)182-123(208)95(59-79-32-19-17-20-33-79)175-121(206)92(49-50-105(194)195)170-118(203)88(40-27-53-155-136(145)146)167-103(192)66-163-116(201)98(68-186)179-122(207)93(58-70(3)4)174-119(204)91(43-30-56-158-139(151)152)172-127(212)106(71(5)6)180-104(193)67-162-115(200)94(61-81-45-47-83(189)48-46-81)176-126(211)100-44-31-57-185(100)132(217)77(13)166-111(196)75(11)164-113(198)85(140)37-25-51-153-134(141)142/h17-24,32-36,38,45-48,63,70-78,85,87-100,106-110,159,186-189H,15-16,25-31,37,39-44,49-62,64-69,140H2,1-14H3,(H,160,190)(H,161,199)(H,162,200)(H,163,201)(H,164,198)(H,165,202)(H,166,196)(H,167,192)(H,168,191)(H,169,210)(H,170,203)(H,171,216)(H,172,212)(H,173,214)(H,174,204)(H,175,206)(H,176,211)(H,177,215)(H,178,205)(H,179,207)(H,180,193)(H,181,197)(H,182,208)(H,183,213)(H,184,209)(H,194,195)(H,218,219)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)(H4,151,152,158)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-,110-/m0/s1

>  <InChI Key>
USWZHHQOGGRAAM-QATJPELFSA-N

