
 BDBM21842

257258  0  0  0  0  0  0  0  0999 V2000
   12.3044    2.0052   -9.0884 C   0  0  0  0  0
   13.3318    1.9494   -7.9530 C   0  0  0  0  0
   13.3159    0.5560   -7.3255 C   0  0  0  0  0
   14.7222    2.3651   -8.4931 C   0  0  0  0  0
   15.8219    2.5310   -7.4230 C   0  0  0  0  0
   16.4813    1.1772   -7.0702 C   0  0  0  0  0
   16.3163    0.7035   -5.9372 O   0  0  0  0  0
   17.1667    0.3759   -7.9288 N   0  0  0  0  0
   18.0576    0.6427   -9.0688 C   0  0  0  0  0
   17.4107    1.2813  -10.2885 C   0  0  0  0  0
   19.2569    1.4363   -8.5415 C   0  0  0  0  0
   19.2787    2.6668   -8.6453 O   0  0  0  0  0
   20.2397    0.8709   -7.7858 N   0  0  0  0  0
   20.7891   -0.4968   -7.7480 C   0  0  0  0  0
   19.8140   -1.6266   -7.4449 C   0  0  0  0  0
   20.6072   -2.8583   -7.0852 C   0  0  0  0  0
   21.2622   -3.4840   -7.9109 O   0  0  0  0  0
   20.5950   -3.2116   -5.7728 N   0  0  0  0  0
   21.5436   -0.7254   -9.0711 C   0  0  0  0  0
   20.9368   -0.7489  -10.1458 O   0  0  0  0  0
   22.9068   -0.8318   -9.1033 N   0  0  0  0  0
   23.9134   -0.5641   -8.0677 C   0  0  0  0  0
   23.8723    0.8694   -7.5235 C   0  0  0  0  0
   25.1369    1.2279   -6.7414 C   0  0  0  0  0
   25.0094    2.6182   -6.1650 C   0  0  0  0  0
   25.4398    3.6142   -6.7268 O   0  0  0  0  0
   24.3068    2.7018   -4.9986 N   0  0  0  0  0
   23.8938   -1.6304   -6.9594 C   0  0  0  0  0
   23.5983   -1.4045   -5.7927 O   0  0  0  0  0
   24.2518   -2.8604   -7.3846 O   0  0  0  0  0
   16.7974    3.5653   -7.7783 N   0  0  0  0  0
   16.8502    4.9011   -7.5322 C   0  0  0  0  0
   17.7947    5.5328   -8.0194 O   0  0  0  0  0
   15.8525    5.6486   -6.6225 C   0  0  0  0  0
   14.3858    5.4877   -7.0197 C   0  0  0  0  0
   13.5078    6.6233   -6.4814 C   0  0  0  0  0
   12.0492    6.4334   -6.9041 C   0  0  0  0  0
   11.1628    7.5528   -6.3622 C   0  0  0  0  0
    9.7810    7.3362   -6.7744 N   0  0  0  0  0
   16.0924    5.2833   -5.2270 N   0  0  0  0  0
   16.8858    5.8799   -4.2954 C   0  0  0  0  0
   17.2736    5.1737   -3.3577 O   0  0  0  0  0
   17.3631    7.3492   -4.3894 C   0  0  0  0  0
   18.5383    7.4942   -5.3629 C   0  0  0  0  0
   19.3539    8.7566   -5.0685 C   0  0  0  0  0
   20.5064    8.9223   -6.0565 C   0  0  0  0  0
   21.2336   10.1467   -5.7439 N   0  0  0  0  0
   22.2193   10.1226   -4.9316 C   0  0  0  0  0
   22.7639    9.0998   -4.2376 N   0  0  0  0  0
   22.8715   11.2688   -4.6440 N   0  0  0  0  0
   16.2853    8.2820   -4.7178 N   0  0  0  0  0
   15.4242    8.9660   -3.9248 C   0  0  0  0  0
   14.4542    9.4911   -4.4829 O   0  0  0  0  0
   15.5973    9.1018   -2.3983 C   0  0  0  0  0
   15.3451    7.7881   -1.6712 C   0  0  0  0  0
   16.8889    9.6788   -2.0227 N   0  0  0  0  0
   17.2860   10.9705   -1.8593 C   0  0  0  0  0
   18.4767   11.1616   -1.5860 O   0  0  0  0  0
   16.3278   12.1704   -1.9708 C   0  0  0  0  0
   15.7285   12.3220   -3.3713 C   0  0  0  0  0
   15.4654   13.7039   -3.6296 O   0  0  0  0  0
   15.3018   12.1207   -0.9242 N   0  0  0  0  0
   15.3434   12.6400    0.3328 C   0  0  0  0  0
   14.4602   12.2946    1.1230 O   0  0  0  0  0
   16.3981   13.7055    0.7148 C   0  0  0  0  0
   15.9464   15.0512    0.1226 C   0  0  0  0  0
   17.0128   16.1391    0.2440 C   0  0  0  0  0
   16.5809   17.4381   -0.4396 C   0  0  0  0  0
   17.6722   18.5029   -0.3286 C   0  0  0  0  0
   17.2432   19.7356   -0.9790 N   0  0  0  0  0
   16.4246   13.7527    2.1844 N   0  0  0  0  0
   17.3336   13.1880    3.0324 C   0  0  0  0  0
   16.9134   12.7032    4.0866 O   0  0  0  0  0
   18.8422   13.1244    2.7001 C   0  0  0  0  0
   19.1785   11.8280    1.9522 C   0  0  0  0  0
   20.6546   11.7602    1.5350 C   0  0  0  0  0
   21.0499   10.3788    1.0187 C   0  0  0  0  0
   21.1303    9.4710    2.1576 N   0  0  0  0  0
   21.5619    8.2850    1.9522 C   0  0  0  0  0
   21.6835    7.4225    2.9832 N   0  0  0  0  0
   21.9577    7.6918    0.8051 N   0  0  0  0  0
   19.2965   14.3122    1.9826 N   0  0  0  0  0
   19.7275   15.5108    2.4508 C   0  0  0  0  0
   20.1174   16.3283    1.6075 O   0  0  0  0  0
   19.8717   15.8428    3.9528 C   0  0  0  0  0
   18.6463   15.5834    4.8140 C   0  0  0  0  0
   21.0764   15.2236    4.5073 N   0  0  0  0  0
   22.3652   15.6839    4.4224 C   0  0  0  0  0
   23.2805   14.9977    4.8747 O   0  0  0  0  0
   22.6089   17.0134    3.6990 C   0  0  0  0  0
   23.9518   17.5695    3.7720 N   0  0  0  0  0
   24.9360   17.2868    2.8683 C   0  0  0  0  0
   25.4442   18.2503    2.2848 O   0  0  0  0  0
   25.4651   15.8471    2.6556 C   0  0  0  0  0
   24.5521   14.9417    1.8070 C   0  0  0  0  0
   24.3811   15.4045    0.3646 C   0  0  0  0  0
   25.0862   13.6073    1.7991 O   0  0  0  0  0
   26.7851   16.0431    2.0165 N   0  0  0  0  0
   27.9887   15.4386    2.1175 C   0  0  0  0  0
   28.8965   15.8873    1.4055 O   0  0  0  0  0
   28.2707   14.2179    3.0049 C   0  0  0  0  0
   27.9081   14.3955    4.4851 C   0  0  0  0  0
   28.8077   13.5677    5.3801 C   0  0  0  0  0
   30.0540   14.0653    5.7866 C   0  0  0  0  0
   30.9131   13.2757    6.5521 C   0  0  0  0  0
   30.5356   11.9850    6.9180 C   0  0  0  0  0
   29.2970   11.4831    6.5230 C   0  0  0  0  0
   28.4355   12.2700    5.7574 C   0  0  0  0  0
   27.6901   13.0115    2.4168 N   0  0  0  0  0
   28.3173   11.8523    2.0569 C   0  0  0  0  0
   27.6640   10.9598    1.5122 O   0  0  0  0  0
   29.8348   11.7303    2.2708 C   0  0  0  0  0
   30.3038   10.3616    2.4179 N   0  0  0  0  0
   30.6230    9.4611    1.4465 C   0  0  0  0  0
   31.1578    8.4029    1.7814 O   0  0  0  0  0
   30.2598    9.7804   -0.0090 C   0  0  0  0  0
   30.8983    8.8604   -0.9396 N   0  0  0  0  0
   30.4876    7.6566   -1.4259 C   0  0  0  0  0
   31.3103    7.0094   -2.0833 O   0  0  0  0  0
   29.0441    7.1335   -1.2555 C   0  0  0  0  0
   28.6677    6.9028    0.2161 C   0  0  0  0  0
   27.5530    5.8964    0.4007 C   0  0  0  0  0
   27.8427    4.5310    0.5305 C   0  0  0  0  0
   26.8138    3.6037    0.7028 C   0  0  0  0  0
   25.4877    4.0314    0.7431 C   0  0  0  0  0
   25.1898    5.3867    0.6075 C   0  0  0  0  0
   26.2172    6.3149    0.4352 C   0  0  0  0  0
   28.0946    7.9930   -2.0046 N   0  0  0  0  0
   12.2573    3.0095   -9.5223 H   0  0  0  0  0
   11.3031    1.7573   -8.7197 H   0  0  0  0  0
   12.5561    1.2991   -9.8868 H   0  0  0  0  0
   13.0109    2.6645   -7.1880 H   0  0  0  0  0
   13.7711   -0.1876   -7.9878 H   0  0  0  0  0
   12.2907    0.2342   -7.1119 H   0  0  0  0  0
   13.8490    0.5480   -6.3720 H   0  0  0  0  0
   14.6062    3.3123   -9.0345 H   0  0  0  0  0
   15.0193    1.6277   -9.2429 H   0  0  0  0  0
   15.3493    2.8701   -6.4972 H   0  0  0  0  0
   17.3890   -0.4783   -7.4366 H   0  0  0  0  0
   18.4119   -0.3327   -9.4058 H   0  0  0  0  0
   17.0566    2.2981  -10.1133 H   0  0  0  0  0
   16.5659    0.6797  -10.6395 H   0  0  0  0  0
   18.1362    1.3442  -11.1079 H   0  0  0  0  0
   20.8946    1.5981   -7.5178 H   0  0  0  0  0
   21.4973   -0.4653   -6.9213 H   0  0  0  0  0
   19.1803   -1.8992   -8.2924 H   0  0  0  0  0
   19.1616   -1.3553   -6.6082 H   0  0  0  0  0
   20.2622   -2.6031   -5.0364 H   0  0  0  0  0
   21.2087   -3.9703   -5.4978 H   0  0  0  0  0
   23.2365   -0.8849  -10.0626 H   0  0  0  0  0
   24.8781   -0.6846   -8.5794 H   0  0  0  0  0
   23.0044    1.0223   -6.8759 H   0  0  0  0  0
   23.7556    1.5750   -8.3564 H   0  0  0  0  0
   26.0207    1.1988   -7.3872 H   0  0  0  0  0
   25.3183    0.5285   -5.9191 H   0  0  0  0  0
   24.1255    1.8914   -4.4218 H   0  0  0  0  0
   24.2767    3.6109   -4.5557 H   0  0  0  0  0
   24.3042   -2.9397   -8.3588 H   0  0  0  0  0
   17.6245    3.2880   -8.3085 H   0  0  0  0  0
   16.1086    6.6992   -6.7625 H   0  0  0  0  0
   13.9875    4.5480   -6.6328 H   0  0  0  0  0
   14.2995    5.4629   -8.1122 H   0  0  0  0  0
   13.8749    7.5852   -6.8585 H   0  0  0  0  0
   13.5708    6.6544   -5.3873 H   0  0  0  0  0
   11.6868    5.4639   -6.5388 H   0  0  0  0  0
   11.9883    6.4069   -7.9997 H   0  0  0  0  0
   11.5064    8.5247   -6.7327 H   0  0  0  0  0
   11.2106    7.5751   -5.2684 H   0  0  0  0  0
    9.7150    7.3706   -7.7911 H   0  0  0  0  0
    9.2026    8.1010   -6.4279 H   0  0  0  0  0
   15.9592    4.3052   -4.9944 H   0  0  0  0  0
   17.7185    7.5905   -3.3853 H   0  0  0  0  0
   18.1814    7.5395   -6.3966 H   0  0  0  0  0
   19.1953    6.6187   -5.2883 H   0  0  0  0  0
   19.7463    8.7093   -4.0453 H   0  0  0  0  0
   18.7077    9.6421   -5.1149 H   0  0  0  0  0
   20.1061    9.0178   -7.0729 H   0  0  0  0  0
   21.1510    8.0370   -6.0714 H   0  0  0  0  0
   22.5277    8.1814   -4.5893 H   0  0  0  0  0
   23.7716    9.1917   -4.1546 H   0  0  0  0  0
   22.3699   12.0577   -5.0406 H   0  0  0  0  0
   23.0159   11.3953   -3.6506 H   0  0  0  0  0
   16.0061    8.3383   -5.6881 H   0  0  0  0  0
   14.8167    9.7958   -2.0815 H   0  0  0  0  0
   16.1783    7.0891   -1.7725 H   0  0  0  0  0
   14.4412    7.2963   -2.0450 H   0  0  0  0  0
   15.2163    7.9692   -0.5981 H   0  0  0  0  0
   17.6645    9.0380   -1.9015 H   0  0  0  0  0
   16.9447   13.0558   -1.7819 H   0  0  0  0  0
   14.7788   11.7906   -3.4621 H   0  0  0  0  0
   16.4201   11.9672   -4.1422 H   0  0  0  0  0
   15.0374   13.7518   -4.5036 H   0  0  0  0  0
   14.5281   11.4785   -1.0337 H   0  0  0  0  0
   17.3710   13.4000    0.3329 H   0  0  0  0  0
   15.0255   15.3872    0.6175 H   0  0  0  0  0
   15.6936   14.9268   -0.9371 H   0  0  0  0  0
   17.9436   15.7873   -0.2153 H   0  0  0  0  0
   17.2130   16.3402    1.3019 H   0  0  0  0  0
   15.6540   17.8034    0.0199 H   0  0  0  0  0
   16.3618   17.2398   -1.4965 H   0  0  0  0  0
   18.5973   18.1485   -0.7968 H   0  0  0  0  0
   17.8900   18.7116    0.7243 H   0  0  0  0  0
   17.0688   19.5583   -1.9677 H   0  0  0  0  0
   18.0021   20.4154   -0.9437 H   0  0  0  0  0
   15.4917   13.6481    2.5824 H   0  0  0  0  0
   19.3746   13.1074    3.6562 H   0  0  0  0  0
   18.5529   11.7152    1.0616 H   0  0  0  0  0
   18.9289   10.9800    2.6016 H   0  0  0  0  0
   21.2964   12.0366    2.3810 H   0  0  0  0  0
   20.8372   12.4900    0.7370 H   0  0  0  0  0
   22.0282   10.4602    0.5290 H   0  0  0  0  0
   20.3177   10.0252    0.2840 H   0  0  0  0  0
   21.5343    7.9137    3.8601 H   0  0  0  0  0
   22.5863    6.9614    2.9916 H   0  0  0  0  0
   21.6943    8.1864   -0.0374 H   0  0  0  0  0
   21.6716    6.7206    0.7616 H   0  0  0  0  0
   19.2825   14.2753    0.9713 H   0  0  0  0  0
   20.0132   16.9296    3.9794 H   0  0  0  0  0
   18.5746   14.5432    5.1390 H   0  0  0  0  0
   17.7252   15.8586    4.2910 H   0  0  0  0  0
   18.7019   16.1810    5.7316 H   0  0  0  0  0
   21.0007   14.3053    4.9326 H   0  0  0  0  0
   21.9609   17.7697    4.1529 H   0  0  0  0  0
   22.3511   16.9023    2.6432 H   0  0  0  0  0
   23.9175   18.5799    3.8549 H   0  0  0  0  0
   25.6277   15.4014    3.6355 H   0  0  0  0  0
   23.5622   14.8694    2.2580 H   0  0  0  0  0
   25.3289   15.3716   -0.1825 H   0  0  0  0  0
   23.9729   16.4179    0.3124 H   0  0  0  0  0
   23.6973   14.7328   -0.1665 H   0  0  0  0  0
   24.4267   13.0309    1.3685 H   0  0  0  0  0
   26.8310   16.8603    1.4109 H   0  0  0  0  0
   29.3612   14.1279    2.9437 H   0  0  0  0  0
   26.8713   14.0983    4.6784 H   0  0  0  0  0
   27.9911   15.4486    4.7820 H   0  0  0  0  0
   30.3684   15.0678    5.5032 H   0  0  0  0  0
   31.8787   13.6673    6.8626 H   0  0  0  0  0
   31.2057   11.3714    7.5151 H   0  0  0  0  0
   29.0009   10.4775    6.8116 H   0  0  0  0  0
   27.4755   11.8600    5.4486 H   0  0  0  0  0
   26.6940   13.0482    2.1861 H   0  0  0  0  0
   30.1376   12.2291    3.1910 H   0  0  0  0  0
   30.3425   12.2048    1.4264 H   0  0  0  0  0
   30.5187   10.0401    3.3545 H   0  0  0  0  0
   30.6312   10.7756   -0.2671 H   0  0  0  0  0
   29.1799    9.7546   -0.1265 H   0  0  0  0  0
   31.8957    8.9808   -1.0709 H   0  0  0  0  0
   29.0330    6.1591   -1.7634 H   0  0  0  0  0
   28.3722    7.8376    0.7052 H   0  0  0  0  0
   29.5443    6.5462    0.7724 H   0  0  0  0  0
   28.8736    4.1842    0.5027 H   0  0  0  0  0
   27.0495    2.5481    0.8082 H   0  0  0  0  0
   24.6885    3.3091    0.8812 H   0  0  0  0  0
   24.1594    5.7255    0.6356 H   0  0  0  0  0
   25.9731    7.3698    0.3260 H   0  0  0  0  0
   28.0964    8.9320   -1.6171 H   0  0  0  0  0
   28.4397    8.0769   -2.9618 H   0  0  0  0  0
  1  2  1  0  0  0
  1129  1  0  0  0
  1130  1  0  0  0
  1131  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2132  1  0  0  0
  3133  1  0  0  0
  3134  1  0  0  0
  3135  1  0  0  0
  4  5  1  0  0  0
  4136  1  0  0  0
  4137  1  0  0  0
  5 31  1  0  0  0
  5  6  1  0  0  0
  5138  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8139  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9140  1  0  0  0
 10141  1  0  0  0
 10142  1  0  0  0
 10143  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13144  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14145  1  0  0  0
 15 16  1  0  0  0
 15146  1  0  0  0
 15147  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18148  1  0  0  0
 18149  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21150  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22151  1  0  0  0
 23 24  1  0  0  0
 23152  1  0  0  0
 23153  1  0  0  0
 24 25  1  0  0  0
 24154  1  0  0  0
 24155  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27156  1  0  0  0
 27157  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30158  1  0  0  0
 31 32  1  0  0  0
 31159  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 40  1  0  0  0
 34 35  1  0  0  0
 34160  1  0  0  0
 35 36  1  0  0  0
 35161  1  0  0  0
 35162  1  0  0  0
 36 37  1  0  0  0
 36163  1  0  0  0
 36164  1  0  0  0
 37 38  1  0  0  0
 37165  1  0  0  0
 37166  1  0  0  0
 38 39  1  0  0  0
 38167  1  0  0  0
 38168  1  0  0  0
 39169  1  0  0  0
 39170  1  0  0  0
 40 41  1  0  0  0
 40171  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 51  1  0  0  0
 43 44  1  0  0  0
 43172  1  0  0  0
 44 45  1  0  0  0
 44173  1  0  0  0
 44174  1  0  0  0
 45 46  1  0  0  0
 45175  1  0  0  0
 45176  1  0  0  0
 46 47  1  0  0  0
 46177  1  0  0  0
 46178  1  0  0  0
 47 48  2  0  0  0
 48 50  1  0  0  0
 48 49  1  0  0  0
 49179  1  0  0  0
 49180  1  0  0  0
 50181  1  0  0  0
 50182  1  0  0  0
 51 52  1  0  0  0
 51183  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
 54184  1  0  0  0
 55185  1  0  0  0
 55186  1  0  0  0
 55187  1  0  0  0
 56 57  1  0  0  0
 56188  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 59 62  1  0  0  0
 59 60  1  0  0  0
 59189  1  0  0  0
 60 61  1  0  0  0
 60190  1  0  0  0
 60191  1  0  0  0
 61192  1  0  0  0
 62 63  1  0  0  0
 62193  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65 71  1  0  0  0
 65 66  1  0  0  0
 65194  1  0  0  0
 66 67  1  0  0  0
 66195  1  0  0  0
 66196  1  0  0  0
 67 68  1  0  0  0
 67197  1  0  0  0
 67198  1  0  0  0
 68 69  1  0  0  0
 68199  1  0  0  0
 68200  1  0  0  0
 69 70  1  0  0  0
 69201  1  0  0  0
 69202  1  0  0  0
 70203  1  0  0  0
 70204  1  0  0  0
 71 72  1  0  0  0
 71205  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 82  1  0  0  0
 74 75  1  0  0  0
 74206  1  0  0  0
 75 76  1  0  0  0
 75207  1  0  0  0
 75208  1  0  0  0
 76 77  1  0  0  0
 76209  1  0  0  0
 76210  1  0  0  0
 77 78  1  0  0  0
 77211  1  0  0  0
 77212  1  0  0  0
 78 79  2  0  0  0
 79 81  1  0  0  0
 79 80  1  0  0  0
 80213  1  0  0  0
 80214  1  0  0  0
 81215  1  0  0  0
 81216  1  0  0  0
 82 83  1  0  0  0
 82217  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85 87  1  0  0  0
 85 86  1  0  0  0
 85218  1  0  0  0
 86219  1  0  0  0
 86220  1  0  0  0
 86221  1  0  0  0
 87 88  1  0  0  0
 87222  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90 91  1  0  0  0
 90223  1  0  0  0
 90224  1  0  0  0
 91 92  1  0  0  0
 91225  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94 98  1  0  0  0
 94 95  1  0  0  0
 94226  1  0  0  0
 95 97  1  0  0  0
 95 96  1  0  0  0
 95227  1  0  0  0
 96228  1  0  0  0
 96229  1  0  0  0
 96230  1  0  0  0
 97231  1  0  0  0
 98 99  1  0  0  0
 98232  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101109  1  0  0  0
101102  1  0  0  0
101233  1  0  0  0
102103  1  0  0  0
102234  1  0  0  0
102235  1  0  0  0
103104  2  0  0  0
103108  1  0  0  0
104105  1  0  0  0
104236  1  0  0  0
105106  2  0  0  0
105237  1  0  0  0
106107  1  0  0  0
106238  1  0  0  0
107108  2  0  0  0
107239  1  0  0  0
108240  1  0  0  0
109110  1  0  0  0
109241  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112113  1  0  0  0
112242  1  0  0  0
112243  1  0  0  0
113114  1  0  0  0
113244  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116245  1  0  0  0
116246  1  0  0  0
117118  1  0  0  0
117247  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120128  1  0  0  0
120121  1  0  0  0
120248  1  0  0  0
121122  1  0  0  0
121249  1  0  0  0
121250  1  0  0  0
122123  2  0  0  0
122127  1  0  0  0
123124  1  0  0  0
123251  1  0  0  0
124125  2  0  0  0
124252  1  0  0  0
125126  1  0  0  0
125253  1  0  0  0
126127  2  0  0  0
126254  1  0  0  0
127255  1  0  0  0
128256  1  0  0  0
128257  1  0  0  0
M  END

>  <Chemical Name>
BDBM21842

>  <PubChem CID>
44361543

>  <Formula>
C79H129N27O22

>  <Molecular Weight>
1809.068000

>  <IUPAC Name>


>  <XlogP>
-11.0

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
27

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

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

>  <InChI Std. ID>
InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

>  <InChI Key>
PULGYDLMFSFVBL-SMFNREODSA-N

