
 BDBM50121253

261262  0  0  0  0  0  0  0  0999 V2000
    4.0698    0.3432   -2.8650 C   0  0  0  0  0
    4.2494    0.9151   -1.4641 C   0  0  0  0  0
    5.2071    2.1088   -1.4488 C   0  0  0  0  0
    4.4908    3.4048   -1.8967 C   0  0  0  0  0
    4.2532    3.6623   -3.0735 O   0  0  0  0  0
    4.0857    4.2768   -0.9057 N   0  0  0  0  0
    2.7449    4.1349   -0.2795 C   0  0  0  0  0
    2.7683    3.2605    0.9882 C   0  0  0  0  0
    1.3568    2.8704    1.4368 C   0  0  0  0  0
    1.3910    1.9465    2.6539 C   0  0  0  0  0
    0.0771    1.3808    2.8944 N   0  0  0  0  0
   -0.3987    0.2705    2.2862 C   0  0  0  0  0
    0.0726   -0.3597    1.2755 N   0  0  0  0  0
   -1.5289   -0.1682    2.8704 N   0  0  0  0  0
    2.3557    5.5809    0.0915 C   0  0  0  0  0
    2.8384    6.1316    1.0888 O   0  0  0  0  0
    1.6608    6.3761   -0.7692 N   0  0  0  0  0
    0.6729    6.0336   -1.8063 C   0  0  0  0  0
    1.2057    5.2029   -2.9825 C   0  0  0  0  0
    0.3214    5.3695   -4.2262 C   0  0  0  0  0
    0.8126    4.5154   -5.3966 C   0  0  0  0  0
   -0.0871    4.7012   -6.6187 C   0  0  0  0  0
    0.3817    3.8825   -7.7292 N   0  0  0  0  0
   -0.5142    5.3806   -1.0768 C   0  0  0  0  0
   -0.5077    4.1719   -0.8220 O   0  0  0  0  0
   -1.5230    6.1188   -0.5286 N   0  0  0  0  0
   -2.0345    7.4596   -0.8689 C   0  0  0  0  0
   -1.0270    8.6034   -0.6666 C   0  0  0  0  0
   -1.6946    9.9757   -0.4257 C   0  0  0  0  0
   -2.2739   10.0919    0.9868 C   0  0  0  0  0
   -0.6732   11.0973   -0.6415 C   0  0  0  0  0
   -2.5711    7.3322   -2.3056 C   0  0  0  0  0
   -1.8541    7.5508   -3.2871 O   0  0  0  0  0
   -3.7915    6.7755   -2.5620 N   0  0  0  0  0
   -5.0395    6.8482   -1.7896 C   0  0  0  0  0
   -5.0370    6.0392   -0.4980 C   0  0  0  0  0
   -5.3828    8.3342   -1.5953 C   0  0  0  0  0
   -5.1214    8.9123   -0.5362 O   0  0  0  0  0
   -5.8189    9.1170   -2.6265 N   0  0  0  0  0
   -6.5628    8.7985   -3.8623 C   0  0  0  0  0
   -5.9468    7.7519   -4.7815 C   0  0  0  0  0
   -6.5673    7.8559   -6.1519 C   0  0  0  0  0
   -7.7104    7.4860   -6.3942 O   0  0  0  0  0
   -5.7915    8.4310   -7.1094 N   0  0  0  0  0
   -7.9934    8.4219   -3.4407 C   0  0  0  0  0
   -8.2106    7.3885   -2.8023 O   0  0  0  0  0
   -9.0427    9.2587   -3.6883 N   0  0  0  0  0
   -9.0880   10.6215   -4.2435 C   0  0  0  0  0
   -8.2999   11.6484   -3.4241 C   0  0  0  0  0
   -8.7156   13.0853   -3.7474 C   0  0  0  0  0
   -7.8778   14.0565   -2.9596 C   0  0  0  0  0
   -8.2475   14.5555   -1.9027 O   0  0  0  0  0
   -6.6362   14.3025   -3.4635 N   0  0  0  0  0
   -8.7243   10.6079   -5.7416 C   0  0  0  0  0
   -7.8845   11.3424   -6.2515 O   0  0  0  0  0
   -9.4690    9.7519   -6.5036 N   0  0  0  0  0
    5.7866    2.3228   -0.1047 N   0  0  0  0  0
    7.0741    2.7911   -0.0313 C   0  0  0  0  0
    7.2331    3.9932    0.1830 O   0  0  0  0  0
    8.2337    1.7803    0.0373 C   0  0  0  0  0
    7.9875    0.4665   -0.7108 C   0  0  0  0  0
    9.0352   -0.4585   -0.4187 O   0  0  0  0  0
    9.4621    2.4303   -0.4485 N   0  0  0  0  0
   10.3463    3.2316    0.2079 C   0  0  0  0  0
   11.2682    3.7257   -0.4488 O   0  0  0  0  0
   10.2365    3.4616    1.7367 C   0  0  0  0  0
   10.6844    2.1885    2.4771 C   0  0  0  0  0
   10.1755    2.1629    3.9190 C   0  0  0  0  0
   10.3929    0.8034    4.5847 C   0  0  0  0  0
    9.8119    0.7921    5.9992 C   0  0  0  0  0
    9.9773   -0.5254    6.6009 N   0  0  0  0  0
   11.1391    4.5809    2.0654 N   0  0  0  0  0
   10.8601    5.8921    2.3092 C   0  0  0  0  0
   11.6858    6.7291    1.9303 O   0  0  0  0  0
    9.5595    6.3670    2.9974 C   0  0  0  0  0
    8.4917    6.6262    1.9275 C   0  0  0  0  0
    7.1967    7.2249    2.4846 C   0  0  0  0  0
    6.1320    7.3458    1.3918 C   0  0  0  0  0
    4.9011    7.8722    1.9464 N   0  0  0  0  0
    4.6024    9.1824    2.0680 C   0  0  0  0  0
    5.3787   10.1938    1.9477 N   0  0  0  0  0
    3.3084    9.3769    2.3831 N   0  0  0  0  0
    9.0861    5.4456    4.0268 N   0  0  0  0  0
    9.4420    5.3107    5.3307 C   0  0  0  0  0
    8.8438    4.4480    5.9846 O   0  0  0  0  0
   10.4761    6.2168    6.0314 C   0  0  0  0  0
   11.8165    6.3648    5.3277 C   0  0  0  0  0
    9.8998    7.5122    6.3925 N   0  0  0  0  0
   10.1160    8.2319    7.5382 C   0  0  0  0  0
    9.5766    9.3289    7.6776 O   0  0  0  0  0
   10.9846    7.5943    8.6303 C   0  0  0  0  0
   11.3785    8.4653    9.7235 N   0  0  0  0  0
   10.6794    8.8883   10.8072 C   0  0  0  0  0
   11.3523    9.2848   11.7660 O   0  0  0  0  0
    9.1328    8.9465   10.8438 C   0  0  0  0  0
    8.4443    7.5678   10.8105 C   0  0  0  0  0
    8.9655    6.5725   11.8420 C   0  0  0  0  0
    7.0355    7.7283   11.0348 O   0  0  0  0  0
    8.7506    9.6539   12.0913 N   0  0  0  0  0
    8.6701   10.9938   12.3217 C   0  0  0  0  0
    8.6913   11.3658   13.4998 O   0  0  0  0  0
    8.5265   12.0320   11.1957 C   0  0  0  0  0
    9.8392   12.1723   10.4053 C   0  0  0  0  0
    9.9625   13.5292    9.7498 C   0  0  0  0  0
   10.3955   14.6346   10.4966 C   0  0  0  0  0
   10.4781   15.8964    9.9077 C   0  0  0  0  0
   10.1290   16.0652    8.5696 C   0  0  0  0  0
    9.7013   14.9720    7.8181 C   0  0  0  0  0
    9.6187   13.7078    8.4037 C   0  0  0  0  0
    7.3589   11.7678   10.3465 N   0  0  0  0  0
    6.0577   12.0696   10.6517 C   0  0  0  0  0
    5.2476   12.2330    9.7374 O   0  0  0  0  0
    5.6256   12.2268   12.1121 C   0  0  0  0  0
    5.8861   13.5601   12.6235 N   0  0  0  0  0
    5.0652   14.6483   12.6345 C   0  0  0  0  0
    5.5125   15.7118   13.0667 O   0  0  0  0  0
    3.6280   14.5124   12.1170 C   0  0  0  0  0
    2.8080   15.5949   12.6488 N   0  0  0  0  0
    2.2473   16.6834   12.0570 C   0  0  0  0  0
    1.8122   17.5678   12.8018 O   0  0  0  0  0
    2.0806   16.7990   10.5309 C   0  0  0  0  0
    3.4244   17.0177    9.8182 C   0  0  0  0  0
    3.2630   17.6913    8.4726 C   0  0  0  0  0
    3.2980   19.0884    8.3657 C   0  0  0  0  0
    3.1164   19.7068    7.1272 C   0  0  0  0  0
    2.8961   18.9363    5.9867 C   0  0  0  0  0
    2.8555   17.5468    6.0835 C   0  0  0  0  0
    3.0358   16.9269    7.3205 C   0  0  0  0  0
    1.2825   15.6618   10.0121 N   0  0  0  0  0
    3.4086   -0.5287   -2.8338 H   0  0  0  0  0
    5.0294    0.0240   -3.2843 H   0  0  0  0  0
    3.6239    1.0771   -3.5429 H   0  0  0  0  0
    4.6327    0.1184   -0.8159 H   0  0  0  0  0
    3.2629    1.1914   -1.0785 H   0  0  0  0  0
    6.0382    1.9572   -2.1476 H   0  0  0  0  0
    4.0961    5.1891   -1.3578 H   0  0  0  0  0
    2.0714    3.6897   -1.0049 H   0  0  0  0  0
    3.2956    3.7646    1.8073 H   0  0  0  0  0
    3.3141    2.3338    0.8022 H   0  0  0  0  0
    0.8470    2.3709    0.6047 H   0  0  0  0  0
    0.7698    3.7652    1.6762 H   0  0  0  0  0
    1.6967    2.5239    3.5342 H   0  0  0  0  0
    2.1302    1.1464    2.5298 H   0  0  0  0  0
   -0.2079    1.4306    3.8658 H   0  0  0  0  0
    0.9124    0.1100    0.9442 H   0  0  0  0  0
   -2.2118    0.5686    2.9921 H   0  0  0  0  0
   -1.9210   -0.9175    2.3070 H   0  0  0  0  0
    1.5612    7.3084   -0.3804 H   0  0  0  0  0
    0.3729    6.9909   -2.2228 H   0  0  0  0  0
    1.2415    4.1365   -2.7486 H   0  0  0  0  0
    2.2246    5.5246   -3.2276 H   0  0  0  0  0
    0.3121    6.4236   -4.5288 H   0  0  0  0  0
   -0.7105    5.0886   -3.9836 H   0  0  0  0  0
    0.8239    3.4594   -5.0989 H   0  0  0  0  0
    1.8442    4.7930   -5.6465 H   0  0  0  0  0
   -0.0908    5.7522   -6.9272 H   0  0  0  0  0
   -1.1185    4.4231   -6.3745 H   0  0  0  0  0
    0.3789    2.8999   -7.4584 H   0  0  0  0  0
   -0.2647    3.9669   -8.5121 H   0  0  0  0  0
   -2.1892    5.5118   -0.0648 H   0  0  0  0  0
   -2.8626    7.6259   -0.1865 H   0  0  0  0  0
   -0.3827    8.7066   -1.5436 H   0  0  0  0  0
   -0.3742    8.3756    0.1853 H   0  0  0  0  0
   -2.5042   10.1151   -1.1524 H   0  0  0  0  0
   -1.4919    9.9790    1.7457 H   0  0  0  0  0
   -3.0376    9.3343    1.1792 H   0  0  0  0  0
   -2.7418   11.0718    1.1313 H   0  0  0  0  0
    0.1715   11.0043    0.0499 H   0  0  0  0  0
   -1.1333   12.0789   -0.4861 H   0  0  0  0  0
   -0.2791   11.0742   -1.6631 H   0  0  0  0  0
   -3.9032    6.6292   -3.5547 H   0  0  0  0  0
   -5.8079    6.3931   -2.4164 H   0  0  0  0  0
   -4.4645    6.4968    0.3103 H   0  0  0  0  0
   -4.6421    5.0321   -0.6679 H   0  0  0  0  0
   -6.0618    5.9407   -0.1216 H   0  0  0  0  0
   -5.9620   10.0598   -2.2784 H   0  0  0  0  0
   -6.5730    9.7373   -4.4153 H   0  0  0  0  0
   -6.1074    6.7243   -4.4458 H   0  0  0  0  0
   -4.8683    7.9171   -4.8714 H   0  0  0  0  0
   -4.8674    8.8070   -6.9411 H   0  0  0  0  0
   -6.1815    8.5470   -8.0368 H   0  0  0  0  0
   -9.9072    8.9047   -3.2920 H   0  0  0  0  0
  -10.1502   10.8984   -4.1977 H   0  0  0  0  0
   -7.2234   11.5490   -3.5901 H   0  0  0  0  0
   -8.4605   11.4659   -2.3535 H   0  0  0  0  0
   -9.7696   13.2533   -3.5002 H   0  0  0  0  0
   -8.5979   13.3129   -4.8120 H   0  0  0  0  0
   -6.3849   14.0635   -4.4134 H   0  0  0  0  0
   -6.0758   14.9964   -2.9832 H   0  0  0  0  0
   -9.7755    8.8834   -6.0748 H   0  0  0  0  0
   -9.1588    9.6423   -7.4616 H   0  0  0  0  0
    5.2343    3.0687    0.3124 H   0  0  0  0  0
    8.3632    1.5559    1.1000 H   0  0  0  0  0
    7.9633    0.6232   -1.7941 H   0  0  0  0  0
    7.0485    0.0011   -0.3994 H   0  0  0  0  0
    8.8565   -1.2750   -0.9180 H   0  0  0  0  0
    9.6490    2.3965   -1.4437 H   0  0  0  0  0
    9.2062    3.7297    1.9693 H   0  0  0  0  0
   11.7798    2.1128    2.4759 H   0  0  0  0  0
   10.3268    1.2917    1.9604 H   0  0  0  0  0
    9.1038    2.3943    3.9316 H   0  0  0  0  0
   10.6929    2.9346    4.4984 H   0  0  0  0  0
   11.4655    0.5755    4.6149 H   0  0  0  0  0
    9.9117    0.0216    3.9833 H   0  0  0  0  0
    8.7445    1.0369    5.9700 H   0  0  0  0  0
   10.3094    1.5443    6.6212 H   0  0  0  0  0
    9.6070   -0.5095    7.5507 H   0  0  0  0  0
   10.9690   -0.7444    6.6850 H   0  0  0  0  0
   12.0080    4.5285    1.5354 H   0  0  0  0  0
    9.7930    7.3132    3.4971 H   0  0  0  0  0
    8.2611    5.6934    1.4140 H   0  0  0  0  0
    8.8980    7.3009    1.1628 H   0  0  0  0  0
    7.4078    8.2068    2.9245 H   0  0  0  0  0
    6.8028    6.5978    3.2936 H   0  0  0  0  0
    5.9250    6.3521    0.9785 H   0  0  0  0  0
    6.4839    7.9666    0.5600 H   0  0  0  0  0
    4.0841    7.3000    1.7062 H   0  0  0  0  0
    6.3193    9.8742    1.7211 H   0  0  0  0  0
    2.9853    8.7405    3.1004 H   0  0  0  0  0
    3.1742   10.3433    2.6638 H   0  0  0  0  0
    8.3821    4.7705    3.7541 H   0  0  0  0  0
   10.6934    5.6829    6.9651 H   0  0  0  0  0
   11.7956    7.1482    4.5664 H   0  0  0  0  0
   12.1332    5.4236    4.8684 H   0  0  0  0  0
   12.5944    6.6620    6.0392 H   0  0  0  0  0
    9.2987    7.9798    5.7218 H   0  0  0  0  0
   11.9238    7.2682    8.1742 H   0  0  0  0  0
   10.4793    6.7189    9.0426 H   0  0  0  0  0
   12.3764    8.5439    9.8886 H   0  0  0  0  0
    8.7724    9.5480   10.0102 H   0  0  0  0  0
    8.5375    7.1228    9.8179 H   0  0  0  0  0
    8.8032    6.9299   12.8640 H   0  0  0  0  0
   10.0299    6.3626   11.7052 H   0  0  0  0  0
    8.4186    5.6265   11.7586 H   0  0  0  0  0
    6.9387    8.3828   11.7520 H   0  0  0  0  0
    9.0314    9.1878   12.9493 H   0  0  0  0  0
    8.3293   12.9846   11.6999 H   0  0  0  0  0
    9.9271   11.4024    9.6320 H   0  0  0  0  0
   10.7031   12.0347   11.0686 H   0  0  0  0  0
   10.6692   14.5221   11.5438 H   0  0  0  0  0
   10.8103   16.7492   10.4942 H   0  0  0  0  0
   10.1882   17.0495    8.1125 H   0  0  0  0  0
    9.4279   15.1056    6.7744 H   0  0  0  0  0
    9.2847   12.8672    7.7989 H   0  0  0  0  0
    7.5133   11.7773    9.3432 H   0  0  0  0  0
    6.1422   11.5059   12.7471 H   0  0  0  0  0
    4.5598   11.9925   12.1754 H   0  0  0  0  0
    6.8066   13.7570   13.0011 H   0  0  0  0  0
    3.1822   13.5930   12.5028 H   0  0  0  0  0
    3.6394   14.4924   11.0301 H   0  0  0  0  0
    2.8883   15.7413   13.6497 H   0  0  0  0  0
    1.4620   17.6942   10.3767 H   0  0  0  0  0
    3.9664   16.0772    9.6726 H   0  0  0  0  0
    4.0850   17.6334   10.4436 H   0  0  0  0  0
    3.4598   19.7037    9.2480 H   0  0  0  0  0
    3.1414   20.7907    7.0537 H   0  0  0  0  0
    2.7502   19.4181    5.0240 H   0  0  0  0  0
    2.6757   16.9434    5.1980 H   0  0  0  0  0
    2.9843   15.8422    7.3862 H   0  0  0  0  0
    0.3816   15.6676   10.4918 H   0  0  0  0  0
    1.7258   14.7816   10.2541 H   0  0  0  0  0
  1  2  1  0  0  0
  1130  1  0  0  0
  1131  1  0  0  0
  1132  1  0  0  0
  2  3  1  0  0  0
  2133  1  0  0  0
  2134  1  0  0  0
  3 57  1  0  0  0
  3  4  1  0  0  0
  3135  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6136  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7137  1  0  0  0
  8  9  1  0  0  0
  8138  1  0  0  0
  8139  1  0  0  0
  9 10  1  0  0  0
  9140  1  0  0  0
  9141  1  0  0  0
 10 11  1  0  0  0
 10142  1  0  0  0
 10143  1  0  0  0
 11 12  1  0  0  0
 11144  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 13145  1  0  0  0
 14146  1  0  0  0
 14147  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17148  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 18149  1  0  0  0
 19 20  1  0  0  0
 19150  1  0  0  0
 19151  1  0  0  0
 20 21  1  0  0  0
 20152  1  0  0  0
 20153  1  0  0  0
 21 22  1  0  0  0
 21154  1  0  0  0
 21155  1  0  0  0
 22 23  1  0  0  0
 22156  1  0  0  0
 22157  1  0  0  0
 23158  1  0  0  0
 23159  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26160  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27161  1  0  0  0
 28 29  1  0  0  0
 28162  1  0  0  0
 28163  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29164  1  0  0  0
 30165  1  0  0  0
 30166  1  0  0  0
 30167  1  0  0  0
 31168  1  0  0  0
 31169  1  0  0  0
 31170  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34171  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 35172  1  0  0  0
 36173  1  0  0  0
 36174  1  0  0  0
 36175  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39176  1  0  0  0
 40 45  1  0  0  0
 40 41  1  0  0  0
 40177  1  0  0  0
 41 42  1  0  0  0
 41178  1  0  0  0
 41179  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44180  1  0  0  0
 44181  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47182  1  0  0  0
 48 54  1  0  0  0
 48 49  1  0  0  0
 48183  1  0  0  0
 49 50  1  0  0  0
 49184  1  0  0  0
 49185  1  0  0  0
 50 51  1  0  0  0
 50186  1  0  0  0
 50187  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53188  1  0  0  0
 53189  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56190  1  0  0  0
 56191  1  0  0  0
 57 58  1  0  0  0
 57192  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 63  1  0  0  0
 60 61  1  0  0  0
 60193  1  0  0  0
 61 62  1  0  0  0
 61194  1  0  0  0
 61195  1  0  0  0
 62196  1  0  0  0
 63 64  1  0  0  0
 63197  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 72  1  0  0  0
 66 67  1  0  0  0
 66198  1  0  0  0
 67 68  1  0  0  0
 67199  1  0  0  0
 67200  1  0  0  0
 68 69  1  0  0  0
 68201  1  0  0  0
 68202  1  0  0  0
 69 70  1  0  0  0
 69203  1  0  0  0
 69204  1  0  0  0
 70 71  1  0  0  0
 70205  1  0  0  0
 70206  1  0  0  0
 71207  1  0  0  0
 71208  1  0  0  0
 72 73  1  0  0  0
 72209  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 83  1  0  0  0
 75 76  1  0  0  0
 75210  1  0  0  0
 76 77  1  0  0  0
 76211  1  0  0  0
 76212  1  0  0  0
 77 78  1  0  0  0
 77213  1  0  0  0
 77214  1  0  0  0
 78 79  1  0  0  0
 78215  1  0  0  0
 78216  1  0  0  0
 79 80  1  0  0  0
 79217  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 81218  1  0  0  0
 82219  1  0  0  0
 82220  1  0  0  0
 83 84  1  0  0  0
 83221  1  0  0  0
 84 86  1  0  0  0
 84 85  2  0  0  0
 86 88  1  0  0  0
 86 87  1  0  0  0
 86222  1  0  0  0
 87223  1  0  0  0
 87224  1  0  0  0
 87225  1  0  0  0
 88 89  1  0  0  0
 88226  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 92  1  0  0  0
 91227  1  0  0  0
 91228  1  0  0  0
 92 93  1  0  0  0
 92229  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95 99  1  0  0  0
 95 96  1  0  0  0
 95230  1  0  0  0
 96 98  1  0  0  0
 96 97  1  0  0  0
 96231  1  0  0  0
 97232  1  0  0  0
 97233  1  0  0  0
 97234  1  0  0  0
 98235  1  0  0  0
 99100  1  0  0  0
 99236  1  0  0  0
100102  1  0  0  0
100101  2  0  0  0
102110  1  0  0  0
102103  1  0  0  0
102237  1  0  0  0
103104  1  0  0  0
103238  1  0  0  0
103239  1  0  0  0
104105  2  0  0  0
104109  1  0  0  0
105106  1  0  0  0
105240  1  0  0  0
106107  2  0  0  0
106241  1  0  0  0
107108  1  0  0  0
107242  1  0  0  0
108109  2  0  0  0
108243  1  0  0  0
109244  1  0  0  0
110111  1  0  0  0
110245  1  0  0  0
111113  1  0  0  0
111112  2  0  0  0
113114  1  0  0  0
113246  1  0  0  0
113247  1  0  0  0
114115  1  0  0  0
114248  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117118  1  0  0  0
117249  1  0  0  0
117250  1  0  0  0
118119  1  0  0  0
118251  1  0  0  0
119121  1  0  0  0
119120  2  0  0  0
121129  1  0  0  0
121122  1  0  0  0
121252  1  0  0  0
122123  1  0  0  0
122253  1  0  0  0
122254  1  0  0  0
123124  2  0  0  0
123128  1  0  0  0
124125  1  0  0  0
124255  1  0  0  0
125126  2  0  0  0
125256  1  0  0  0
126127  1  0  0  0
126257  1  0  0  0
127128  2  0  0  0
127258  1  0  0  0
128259  1  0  0  0
129260  1  0  0  0
129261  1  0  0  0
M  END

>  <Chemical Name>
BDBM50121253

>  <PubChem CID>
91932091

>  <Formula>
C80H132N28O21

>  <Molecular Weight>
1822.111000

>  <IUPAC Name>


>  <XlogP>
-8.1

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
26

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

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

>  <InChI Std. ID>
InChI=1S/C80H132N28O21/c1-7-49(69(120)102-54(27-19-33-92-80(89)90)71(122)103-51(24-14-16-30-81)72(123)106-55(34-42(2)3)74(125)97-44(5)67(118)105-57(37-60(85)112)75(126)100-50(65(86)116)28-29-59(84)111)99-77(128)58(41-109)107-73(124)52(25-15-17-31-82)104-70(121)53(26-18-32-91-79(87)88)101-66(117)43(4)96-62(114)40-95-78(129)64(45(6)110)108-76(127)56(36-47-22-12-9-13-23-47)98-63(115)39-93-61(113)38-94-68(119)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,109-110H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,129)(H,96,114)(H,97,125)(H,98,115)(H,99,128)(H,100,126)(H,101,117)(H,102,120)(H,103,122)(H,104,121)(H,105,118)(H,106,123)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1

>  <InChI Key>
BMXJNWVYNYOAHC-KMOVSZGYSA-N

