
 D0H7NY

248249  0  0  0  0  0  0  0  0999 V2000
   13.8653    3.5905  -11.6912 C   0  0  0  0  0
   13.6505    2.0881  -11.8286 C   0  0  0  0  0
   12.8395    1.4422  -10.6731 C   0  0  0  0  0
   11.5016    2.1907  -10.4941 C   0  0  0  0  0
   10.7909    2.4503  -11.4726 O   0  0  0  0  0
   11.0340    2.5024   -9.2492 N   0  0  0  0  0
   11.6769    2.3533   -7.9424 C   0  0  0  0  0
   12.2647    3.6722   -7.4189 C   0  0  0  0  0
   12.2313    4.7058   -8.0901 O   0  0  0  0  0
   12.8660    3.7166   -6.1909 N   0  0  0  0  0
   12.9645    2.7091   -5.1283 C   0  0  0  0  0
   13.7382    1.4590   -5.5488 C   0  0  0  0  0
   13.7014    3.3184   -3.8999 C   0  0  0  0  0
   14.9255    3.3036   -3.7992 O   0  0  0  0  0
   12.8845    3.9017   -2.9527 N   0  0  0  0  0
   13.3975    4.4847   -1.6964 C   0  0  0  0  0
   14.2368    3.4887   -0.8660 C   0  0  0  0  0
   13.4539    2.2161   -0.5142 C   0  0  0  0  0
   14.2900    1.2437    0.3202 C   0  0  0  0  0
   13.4713    0.1067    0.7007 N   0  0  0  0  0
   13.9254   -0.9361    1.4291 C   0  0  0  0  0
   15.0352   -1.0569    2.0525 N   0  0  0  0  0
   13.0275   -1.9383    1.4685 N   0  0  0  0  0
   14.0653    5.8848   -1.9033 C   0  0  0  0  0
   14.0757    6.4531   -2.9939 O   0  0  0  0  0
   14.4944    6.5101   -0.7425 N   0  0  0  0  0
   15.1427    7.8325   -0.7443 C   0  0  0  0  0
   14.7521    8.5854    0.5504 C   0  0  0  0  0
   15.3144   10.0078    0.6554 C   0  0  0  0  0
   14.8078   10.7777    1.8772 C   0  0  0  0  0
   15.4639   12.1614    1.9364 C   0  0  0  0  0
   15.0333   12.8875    3.1244 N   0  0  0  0  0
   16.6796    7.6334   -0.8395 C   0  0  0  0  0
   17.2364    6.5836   -0.5233 O   0  0  0  0  0
   17.3813    8.7482   -1.2392 N   0  0  0  0  0
   18.8464    8.8379   -1.2103 C   0  0  0  0  0
   19.4341    8.2802   -2.5109 C   0  0  0  0  0
   20.8586    8.3705   -2.5325 O   0  0  0  0  0
   19.1941   10.3336   -0.9937 C   0  0  0  0  0
   18.3188   11.1671   -0.7468 O   0  0  0  0  0
   20.5220   10.6672   -1.0905 N   0  0  0  0  0
   21.0367   12.0326   -0.9409 C   0  0  0  0  0
   21.4885   12.2605    0.5004 C   0  0  0  0  0
   22.2122   12.2203   -1.9189 C   0  0  0  0  0
   23.3847   12.0660   -1.5617 O   0  0  0  0  0
   22.0125   12.4315   -3.2535 N   0  0  0  0  0
   20.8431   12.8748   -4.0232 C   0  0  0  0  0
   19.5757   12.0532   -3.8104 C   0  0  0  0  0
   18.4640   12.2911   -4.8306 C   0  0  0  0  0
   17.2351   11.4552   -4.4748 C   0  0  0  0  0
   16.2166   11.6301   -5.4833 N   0  0  0  0  0
   14.9779   11.1028   -5.4003 C   0  0  0  0  0
   14.4673   10.4034   -4.4599 N   0  0  0  0  0
   14.2589   11.3741   -6.5031 N   0  0  0  0  0
   20.5957   14.3822   -3.8113 C   0  0  0  0  0
   20.7587   14.9467   -2.7338 O   0  0  0  0  0
   20.1424   15.0360   -4.9346 N   0  0  0  0  0
   19.8895   16.4715   -4.9637 C   0  0  0  0  0
   20.7373   17.1239   -6.0629 C   0  0  0  0  0
   22.2369   16.9953   -5.7748 C   0  0  0  0  0
   23.0776   17.7062   -6.8348 C   0  0  0  0  0
   24.5681   17.5609   -6.5320 C   0  0  0  0  0
   25.3567   18.2624   -7.5350 N   0  0  0  0  0
   18.3863   16.6647   -5.2421 C   0  0  0  0  0
   17.9176   16.6491   -6.3774 O   0  0  0  0  0
   17.5978   16.7312   -4.1149 N   0  0  0  0  0
   16.1448   16.9376   -4.1701 C   0  0  0  0  0
   15.4224   15.7873   -3.4807 C   0  0  0  0  0
   15.7541   18.2962   -3.5391 C   0  0  0  0  0
   14.6662   18.5098   -3.0124 O   0  0  0  0  0
   16.6761   19.3029   -3.7330 N   0  0  0  0  0
   16.4738   20.6546   -3.2133 C   0  0  0  0  0
   17.8261   21.2697   -2.8717 C   0  0  0  0  0
   15.7049   21.5211   -4.2360 C   0  0  0  0  0
   16.2366   22.3978   -4.9133 O   0  0  0  0  0
   14.3733   21.2026   -4.3601 N   0  0  0  0  0
   13.4409   21.9779   -5.1912 C   0  0  0  0  0
   13.5100   21.4991   -6.6442 C   0  0  0  0  0
   12.9307   22.5036   -7.6163 C   0  0  0  0  0
   12.2371   23.4616   -7.2903 O   0  0  0  0  0
   13.1661   22.2372   -8.9316 N   0  0  0  0  0
   12.0371   21.8163   -4.5474 C   0  0  0  0  0
   11.8682   21.2285   -3.4788 O   0  0  0  0  0
   10.9963   22.4031   -5.2268 N   0  0  0  0  0
    9.6574   22.5338   -4.6501 C   0  0  0  0  0
    8.7785   23.3351   -5.6195 C   0  0  0  0  0
    7.4157   23.7132   -5.0496 C   0  0  0  0  0
    6.6270   24.4826   -6.0847 C   0  0  0  0  0
    6.6170   25.7054   -6.1519 O   0  0  0  0  0
    5.9559   23.7179   -6.9911 N   0  0  0  0  0
    9.0585   21.1390   -4.4449 C   0  0  0  0  0
    8.9397   20.2634   -5.2894 O   0  0  0  0  0
    8.6483   20.9271   -3.1771 O   0  0  0  0  0
   12.5688    0.0371  -11.0245 N   0  0  0  0  0
   12.0913   -0.8914  -10.1345 C   0  0  0  0  0
   11.8771   -0.6326   -8.9456 O   0  0  0  0  0
   11.9290   -2.3180  -10.6892 C   0  0  0  0  0
   13.2655   -3.0548  -10.4622 C   0  0  0  0  0
   13.2444   -4.5023  -10.8916 C   0  0  0  0  0
   13.4907   -4.8552  -12.2239 C   0  0  0  0  0
   13.3898   -6.1870  -12.6292 C   0  0  0  0  0
   13.0359   -7.1742  -11.7108 C   0  0  0  0  0
   12.8016   -6.8356  -10.3802 C   0  0  0  0  0
   12.9157   -5.5077   -9.9697 C   0  0  0  0  0
   10.8083   -2.9772  -10.0028 N   0  0  0  0  0
    9.9429   -3.8052  -10.6854 C   0  0  0  0  0
    9.9705   -3.9275  -11.9079 O   0  0  0  0  0
    8.8324   -4.4522   -9.8517 C   0  0  0  0  0
    9.2726   -5.0057   -8.5803 N   0  0  0  0  0
    8.5403   -5.7712   -7.7111 C   0  0  0  0  0
    9.0936   -6.2283   -6.7139 O   0  0  0  0  0
    7.0625   -6.0568   -8.0173 C   0  0  0  0  0
    6.9107   -7.0163   -9.1005 N   0  0  0  0  0
    5.7533   -7.5764   -9.5667 C   0  0  0  0  0
    5.7941   -8.1937  -10.6315 O   0  0  0  0  0
    4.4856   -7.5245   -8.6851 C   0  0  0  0  0
    3.2285   -7.6368   -9.5742 C   0  0  0  0  0
    1.9500   -7.2392   -8.8694 C   0  0  0  0  0
    1.1767   -8.1963   -8.1986 C   0  0  0  0  0
   -0.0002   -7.8263   -7.5446 C   0  0  0  0  0
   -0.4136   -6.4958   -7.5510 C   0  0  0  0  0
    0.3492   -5.5344   -8.2115 C   0  0  0  0  0
    1.5255   -5.9031   -8.8674 C   0  0  0  0  0
    4.5666   -8.6462   -7.7182 N   0  0  0  0  0
   13.0312    1.8108  -13.0954 O   0  0  0  0  0
   14.5212    3.9495  -12.4928 H   0  0  0  0  0
   14.3218    3.8426  -10.7299 H   0  0  0  0  0
   12.9286    4.1474  -11.7978 H   0  0  0  0  0
   14.6334    1.6029  -11.8682 H   0  0  0  0  0
   13.4404    1.4695   -9.7634 H   0  0  0  0  0
   10.1866    3.0569   -9.2785 H   0  0  0  0  0
   12.4755    1.6225   -8.0132 H   0  0  0  0  0
   10.9087    2.0028   -7.2475 H   0  0  0  0  0
   13.2363    4.6400   -5.9751 H   0  0  0  0  0
   11.9465    2.4252   -4.8381 H   0  0  0  0  0
   14.6839    1.7198   -6.0367 H   0  0  0  0  0
   13.1648    0.8325   -6.2340 H   0  0  0  0  0
   13.9702    0.8335   -4.6789 H   0  0  0  0  0
   11.9678    4.2075   -3.2548 H   0  0  0  0  0
   12.4881    4.7036   -1.1191 H   0  0  0  0  0
   14.5538    3.9518    0.0742 H   0  0  0  0  0
   15.1614    3.2246   -1.3900 H   0  0  0  0  0
   13.1223    1.7069   -1.4268 H   0  0  0  0  0
   12.5475    2.4892    0.0412 H   0  0  0  0  0
   14.6545    1.7488    1.2221 H   0  0  0  0  0
   15.1574    0.9043   -0.2568 H   0  0  0  0  0
   12.8484   -0.2107   -0.0348 H   0  0  0  0  0
   15.5962   -0.2148    1.9255 H   0  0  0  0  0
   12.1045   -1.6192    1.7341 H   0  0  0  0  0
   13.3514   -2.6460    2.1226 H   0  0  0  0  0
   14.7601    5.9222    0.0353 H   0  0  0  0  0
   14.8073    8.3917   -1.6252 H   0  0  0  0  0
   15.0859    8.0096    1.4239 H   0  0  0  0  0
   13.6569    8.6312    0.6111 H   0  0  0  0  0
   15.0727   10.5689   -0.2550 H   0  0  0  0  0
   16.4033    9.9579    0.7444 H   0  0  0  0  0
   15.0435   10.2138    2.7883 H   0  0  0  0  0
   13.7172   10.8804    1.8278 H   0  0  0  0  0
   15.1946   12.7407    1.0464 H   0  0  0  0  0
   16.5558   12.0661    1.9496 H   0  0  0  0  0
   15.3608   12.4020    3.9587 H   0  0  0  0  0
   15.4856   13.8018    3.1382 H   0  0  0  0  0
   16.8924    9.6303   -1.3546 H   0  0  0  0  0
   19.2295    8.2849   -0.3448 H   0  0  0  0  0
   19.0458    8.8244   -3.3778 H   0  0  0  0  0
   19.1593    7.2266   -2.6278 H   0  0  0  0  0
   21.1547    7.8786   -3.3216 H   0  0  0  0  0
   21.1765    9.9344   -1.3733 H   0  0  0  0  0
   20.2563   12.7649   -1.1571 H   0  0  0  0  0
   22.2677   11.5491    0.7972 H   0  0  0  0  0
   20.6510   12.1412    1.1960 H   0  0  0  0  0
   21.8947   13.2705    0.6250 H   0  0  0  0  0
   22.9097   12.5609   -3.7080 H   0  0  0  0  0
   21.1610   12.7411   -5.0661 H   0  0  0  0  0
   19.1478   12.2937   -2.8389 H   0  0  0  0  0
   19.8399   10.9905   -3.8220 H   0  0  0  0  0
   18.8169   12.0519   -5.8402 H   0  0  0  0  0
   18.1658   13.3448   -4.8308 H   0  0  0  0  0
   16.8558   11.7557   -3.4909 H   0  0  0  0  0
   17.5076   10.3952   -4.4226 H   0  0  0  0  0
   16.2009   12.5432   -5.9280 H   0  0  0  0  0
   15.1402   10.2838   -3.7072 H   0  0  0  0  0
   14.7802   11.1917   -7.3515 H   0  0  0  0  0
   13.4092   10.8164   -6.4885 H   0  0  0  0  0
   19.9423   14.5220   -5.7851 H   0  0  0  0  0
   20.1328   16.9241   -3.9959 H   0  0  0  0  0
   20.4664   18.1836   -6.1463 H   0  0  0  0  0
   20.5171   16.6653   -7.0362 H   0  0  0  0  0
   22.5223   15.9366   -5.7457 H   0  0  0  0  0
   22.4573   17.4164   -4.7865 H   0  0  0  0  0
   22.8044   18.7683   -6.8655 H   0  0  0  0  0
   22.8540   17.2849   -7.8231 H   0  0  0  0  0
   24.8520   16.5026   -6.5197 H   0  0  0  0  0
   24.7929   17.9769   -5.5439 H   0  0  0  0  0
   25.2020   17.8470   -8.4526 H   0  0  0  0  0
   26.3485   18.1432   -7.3311 H   0  0  0  0  0
   18.0356   16.6988   -3.1992 H   0  0  0  0  0
   15.8247   16.9797   -5.2175 H   0  0  0  0  0
   15.6419   15.7692   -2.4071 H   0  0  0  0  0
   15.7274   14.8230   -3.9011 H   0  0  0  0  0
   14.3370   15.8808   -3.5955 H   0  0  0  0  0
   17.3610   19.1702   -4.4673 H   0  0  0  0  0
   15.8726   20.5983   -2.2975 H   0  0  0  0  0
   18.4522   21.3851   -3.7637 H   0  0  0  0  0
   18.3734   20.6359   -2.1650 H   0  0  0  0  0
   17.7018   22.2587   -2.4187 H   0  0  0  0  0
   13.9751   20.4899   -3.7419 H   0  0  0  0  0
   13.7209   23.0357   -5.1107 H   0  0  0  0  0
   12.9771   20.5492   -6.7669 H   0  0  0  0  0
   14.5553   21.3352   -6.9350 H   0  0  0  0  0
   13.8879   21.5957   -9.2312 H   0  0  0  0  0
   12.8169   22.9039   -9.6095 H   0  0  0  0  0
   11.2461   23.0664   -5.9626 H   0  0  0  0  0
    9.7563   23.0458   -3.6862 H   0  0  0  0  0
    8.6461   22.7716   -6.5534 H   0  0  0  0  0
    9.3026   24.2577   -5.9053 H   0  0  0  0  0
    7.5227   24.3437   -4.1601 H   0  0  0  0  0
    6.8442   22.8266   -4.7543 H   0  0  0  0  0
    5.9476   22.7078   -6.9718 H   0  0  0  0  0
    5.4314   24.1948   -7.7133 H   0  0  0  0  0
    8.4819   19.9621   -3.1393 H   0  0  0  0  0
   12.5008   -0.1484  -12.0229 H   0  0  0  0  0
   11.7075   -2.2603  -11.7615 H   0  0  0  0  0
   13.5454   -3.0044   -9.4008 H   0  0  0  0  0
   14.0730   -2.5349  -10.9954 H   0  0  0  0  0
   13.7459   -4.0970  -12.9603 H   0  0  0  0  0
   13.5720   -6.4529  -13.6672 H   0  0  0  0  0
   12.9394   -8.2071  -12.0346 H   0  0  0  0  0
   12.5239   -7.6051   -9.6647 H   0  0  0  0  0
   12.7285   -5.2588   -8.9283 H   0  0  0  0  0
   10.6308   -2.7225   -9.0373 H   0  0  0  0  0
    8.3955   -5.2576  -10.4470 H   0  0  0  0  0
    8.0618   -3.7030   -9.6501 H   0  0  0  0  0
   10.2579   -4.9565   -8.3457 H   0  0  0  0  0
    6.5492   -5.1301   -8.2908 H   0  0  0  0  0
    6.5852   -6.4522   -7.1153 H   0  0  0  0  0
    7.6936   -7.1631   -9.7281 H   0  0  0  0  0
    4.4614   -6.5787   -8.1351 H   0  0  0  0  0
    3.1228   -8.6546   -9.9754 H   0  0  0  0  0
    3.3426   -6.9977  -10.4607 H   0  0  0  0  0
    1.4913   -9.2374   -8.1774 H   0  0  0  0  0
   -0.5922   -8.5775   -7.0282 H   0  0  0  0  0
   -1.3292   -6.2088   -7.0409 H   0  0  0  0  0
    0.0263   -4.4969   -8.2171 H   0  0  0  0  0
    2.1050   -5.1409   -9.3821 H   0  0  0  0  0
    4.5758   -9.5212   -8.2475 H   0  0  0  0  0
    5.4664   -8.6130   -7.2395 H   0  0  0  0  0
   12.1392    2.2201  -13.0688 H   0  0  0  0  0
  1  2  1  0  0  0
  1126  1  0  0  0
  1127  1  0  0  0
  1128  1  0  0  0
  2125  1  0  0  0
  2  3  1  0  0  0
  2129  1  0  0  0
  3 94  1  0  0  0
  3  4  1  0  0  0
  3130  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6131  1  0  0  0
  7  8  1  0  0  0
  7132  1  0  0  0
  7133  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10134  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11135  1  0  0  0
 12136  1  0  0  0
 12137  1  0  0  0
 12138  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15139  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16140  1  0  0  0
 17 18  1  0  0  0
 17141  1  0  0  0
 17142  1  0  0  0
 18 19  1  0  0  0
 18143  1  0  0  0
 18144  1  0  0  0
 19 20  1  0  0  0
 19145  1  0  0  0
 19146  1  0  0  0
 20 21  1  0  0  0
 20147  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 22148  1  0  0  0
 23149  1  0  0  0
 23150  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26151  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27152  1  0  0  0
 28 29  1  0  0  0
 28153  1  0  0  0
 28154  1  0  0  0
 29 30  1  0  0  0
 29155  1  0  0  0
 29156  1  0  0  0
 30 31  1  0  0  0
 30157  1  0  0  0
 30158  1  0  0  0
 31 32  1  0  0  0
 31159  1  0  0  0
 31160  1  0  0  0
 32161  1  0  0  0
 32162  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35163  1  0  0  0
 36 39  1  0  0  0
 36 37  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
 38167  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41168  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 42169  1  0  0  0
 43170  1  0  0  0
 43171  1  0  0  0
 43172  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46173  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47174  1  0  0  0
 48 49  1  0  0  0
 48175  1  0  0  0
 48176  1  0  0  0
 49 50  1  0  0  0
 49177  1  0  0  0
 49178  1  0  0  0
 50 51  1  0  0  0
 50179  1  0  0  0
 50180  1  0  0  0
 51 52  1  0  0  0
 51181  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 53182  1  0  0  0
 54183  1  0  0  0
 54184  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57185  1  0  0  0
 58 64  1  0  0  0
 58 59  1  0  0  0
 58186  1  0  0  0
 59 60  1  0  0  0
 59187  1  0  0  0
 59188  1  0  0  0
 60 61  1  0  0  0
 60189  1  0  0  0
 60190  1  0  0  0
 61 62  1  0  0  0
 61191  1  0  0  0
 61192  1  0  0  0
 62 63  1  0  0  0
 62193  1  0  0  0
 62194  1  0  0  0
 63195  1  0  0  0
 63196  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66197  1  0  0  0
 67 69  1  0  0  0
 67 68  1  0  0  0
 67198  1  0  0  0
 68199  1  0  0  0
 68200  1  0  0  0
 68201  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 72  1  0  0  0
 71202  1  0  0  0
 72 74  1  0  0  0
 72 73  1  0  0  0
 72203  1  0  0  0
 73204  1  0  0  0
 73205  1  0  0  0
 73206  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76207  1  0  0  0
 77 82  1  0  0  0
 77 78  1  0  0  0
 77208  1  0  0  0
 78 79  1  0  0  0
 78209  1  0  0  0
 78210  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81211  1  0  0  0
 81212  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 85  1  0  0  0
 84213  1  0  0  0
 85 91  1  0  0  0
 85 86  1  0  0  0
 85214  1  0  0  0
 86 87  1  0  0  0
 86215  1  0  0  0
 86216  1  0  0  0
 87 88  1  0  0  0
 87217  1  0  0  0
 87218  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90219  1  0  0  0
 90220  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93221  1  0  0  0
 94 95  1  0  0  0
 94222  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97105  1  0  0  0
 97 98  1  0  0  0
 97223  1  0  0  0
 98 99  1  0  0  0
 98224  1  0  0  0
 98225  1  0  0  0
 99100  2  0  0  0
 99104  1  0  0  0
100101  1  0  0  0
100226  1  0  0  0
101102  2  0  0  0
101227  1  0  0  0
102103  1  0  0  0
102228  1  0  0  0
103104  2  0  0  0
103229  1  0  0  0
104230  1  0  0  0
105106  1  0  0  0
105231  1  0  0  0
106108  1  0  0  0
106107  2  0  0  0
108109  1  0  0  0
108232  1  0  0  0
108233  1  0  0  0
109110  1  0  0  0
109234  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112113  1  0  0  0
112235  1  0  0  0
112236  1  0  0  0
113114  1  0  0  0
113237  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116124  1  0  0  0
116117  1  0  0  0
116238  1  0  0  0
117118  1  0  0  0
117239  1  0  0  0
117240  1  0  0  0
118119  2  0  0  0
118123  1  0  0  0
119120  1  0  0  0
119241  1  0  0  0
120121  2  0  0  0
120242  1  0  0  0
121122  1  0  0  0
121243  1  0  0  0
122123  2  0  0  0
122244  1  0  0  0
123245  1  0  0  0
124246  1  0  0  0
124247  1  0  0  0
125248  1  0  0  0
M  END

>  <Chemical Name>
D0H7NY

>  <PubChem CID>
44588835

>  <Formula>
C76H123N27O22

>  <Molecular Weight>
1766.987000

>  <IUPAC Name>


>  <XlogP>
-11.5

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
27

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

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](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/C76H123N27O22/c1-39(91-58(109)37-90-73(123)60(43(5)105)103-71(121)52(33-45-20-10-7-11-21-45)95-59(110)36-88-57(108)35-89-65(115)46(79)32-44-18-8-6-9-19-44)62(112)96-49(24-16-30-86-75(82)83)68(118)99-48(23-13-15-29-78)69(119)102-54(38-104)72(122)94-42(4)63(113)97-50(25-17-31-87-76(84)85)67(117)98-47(22-12-14-28-77)66(116)93-40(2)61(111)92-41(3)64(114)101-53(34-56(81)107)70(120)100-51(74(124)125)26-27-55(80)106/h6-11,18-21,39-43,46-54,60,104-105H,12-17,22-38,77-79H2,1-5H3,(H2,80,106)(H2,81,107)(H,88,108)(H,89,115)(H,90,123)(H,91,109)(H,92,111)(H,93,116)(H,94,122)(H,95,110)(H,96,112)(H,97,113)(H,98,117)(H,99,118)(H,100,120)(H,101,114)(H,102,119)(H,103,121)(H,124,125)(H4,82,83,86)(H4,84,85,87)/t39-,40-,41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1

>  <InChI Key>
FMVUBOOWCUPBBL-OVWUADNCSA-N

