
 BDBM50382996

419424  0  0  0  0  0  0  0  0999 V2000
   11.4091    8.4952   16.0287 C   0  0  0  0  0
   12.3495    9.5167   15.4016 C   0  0  0  0  0
   13.2945    8.9311   14.3213 C   0  0  0  0  0
   12.4833    8.3344   13.1642 C   0  0  0  0  0
   14.3137   10.0188   13.8551 C   0  0  0  0  0
   15.3204   10.3319   14.9903 C   0  0  0  0  0
   15.1044   11.2841   15.7541 O   0  0  0  0  0
   16.3779    9.5661   15.3564 N   0  0  0  0  0
   17.1702    8.4542   14.7963 C   0  0  0  0  0
   16.3643    7.2035   14.4188 C   0  0  0  0  0
   17.2386    6.0175   14.0763 C   0  0  0  0  0
   17.8209    5.2453   15.0897 C   0  0  0  0  0
   18.6409    4.1617   14.7705 C   0  0  0  0  0
   18.8887    3.8406   13.4375 C   0  0  0  0  0
   18.3177    4.6036   12.4216 C   0  0  0  0  0
   17.4968    5.6866   12.7386 C   0  0  0  0  0
   18.0173    8.9929   13.6344 C   0  0  0  0  0
   17.5529    9.0187   12.4862 O   0  0  0  0  0
   19.2220    9.5908   13.8109 N   0  0  0  0  0
   20.0937    9.8356   14.9759 C   0  0  0  0  0
   19.4967   10.7275   16.0955 C   0  0  0  0  0
   19.2649   10.0767   17.4540 C   0  0  0  0  0
   20.3956   11.8270   16.3264 O   0  0  0  0  0
   20.7528    8.5323   15.4661 C   0  0  0  0  0
   20.0944    7.6245   15.9783 O   0  0  0  0  0
   22.0963    8.3274   15.3372 N   0  0  0  0  0
   23.0570    8.9686   14.4189 C   0  0  0  0  0
   22.6573    8.7555   12.9456 C   0  0  0  0  0
   24.0771    8.7280   11.7990 S   0  0  0  0  0
   23.3597   10.4503   14.7558 C   0  0  0  0  0
   23.3276   11.3319   13.8940 O   0  0  0  0  0
   23.7476   10.8180   16.0110 N   0  0  0  0  0
   23.7442   10.0566   17.2485 C   0  0  0  0  0
   24.8587    9.0094   17.3311 C   0  0  0  0  0
   25.5799    8.7093   16.3811 O   0  0  0  0  0
   25.0239    8.3434   18.5081 N   0  0  0  0  0
   24.3015    8.5348   19.7558 C   0  0  0  0  0
   24.7898    7.5220   20.7838 C   0  0  0  0  0
   24.0062    6.8417   21.4461 O   0  0  0  0  0
   26.1347    7.3202   20.9627 N   0  0  0  0  0
   27.1310    8.3503   21.3482 C   0  0  0  0  0
   27.1826    9.6370   20.5094 C   0  0  0  0  0
   28.4244   10.3263   20.6537 O   0  0  0  0  0
   26.8583    8.6810   22.8282 C   0  0  0  0  0
   26.0610    9.5730   23.1376 O   0  0  0  0  0
   27.3556    7.9210   23.8495 N   0  0  0  0  0
   28.4977    6.9863   23.9218 C   0  0  0  0  0
   28.4013    5.7929   22.9618 C   0  0  0  0  0
   29.2232    4.5932   23.4407 C   0  0  0  0  0
   29.0307    3.3813   22.5302 C   0  0  0  0  0
   29.7441    2.2358   23.0846 N   0  0  0  0  0
   29.1531    1.4580   23.9082 C   0  0  0  0  0
   27.9040    1.5100   24.4211 N   0  0  0  0  0
   29.8036    0.3824   24.4011 N   0  0  0  0  0
   29.7712    7.8325   23.7562 C   0  0  0  0  0
   30.1029    8.2532   22.6432 O   0  0  0  0  0
   30.4828    8.3033   24.8168 N   0  0  0  0  0
   30.5305    7.9430   26.2466 C   0  0  0  0  0
   29.2313    8.1265   27.0418 C   0  0  0  0  0
   29.4099    7.8743   28.5103 C   0  0  0  0  0
   29.2825    6.6501   29.1401 C   0  0  0  0  0
   29.5426    6.8199   30.4722 N   0  0  0  0  0
   29.8290    8.1385   30.7333 C   0  0  0  0  0
   30.1490    8.7642   31.9436 C   0  0  0  0  0
   30.3891   10.1401   31.9168 C   0  0  0  0  0
   30.3133   10.8577   30.7257 C   0  0  0  0  0
   29.9965   10.2153   29.5227 C   0  0  0  0  0
   29.7479    8.8277   29.5222 C   0  0  0  0  0
   31.1007    6.5358   26.3863 C   0  0  0  0  0
   30.5173    5.4963   26.1233 O   0  0  0  0  0
   32.4051    6.5242   26.7263 O   0  0  0  0  0
   14.9684    9.7218   12.5852 N   0  0  0  0  0
   14.5039   10.1926   11.3767 C   0  0  0  0  0
   13.4815   10.8670   11.2550 O   0  0  0  0  0
   15.3217    9.7259   10.1398 C   0  0  0  0  0
   15.0488    8.2174    9.9027 C   0  0  0  0  0
   13.7035    7.9489    9.2224 C   0  0  0  0  0
   16.1744    7.5229    9.1353 C   0  0  0  0  0
   14.9536   10.5922    9.0034 N   0  0  0  0  0
   15.7453   11.6521    8.6114 C   0  0  0  0  0
   15.3538   12.8066    8.7709 O   0  0  0  0  0
   17.1109   11.3505    7.9525 C   0  0  0  0  0
   18.2013   11.0328    8.9634 C   0  0  0  0  0
   16.9025   10.2541    7.0046 N   0  0  0  0  0
   16.9889   10.2440    5.6483 C   0  0  0  0  0
   16.2062    9.5115    5.0361 O   0  0  0  0  0
   17.9749   11.1362    4.8614 C   0  0  0  0  0
   17.3748   12.5206    4.5866 C   0  0  0  0  0
   17.9194   13.1069    3.2786 C   0  0  0  0  0
   17.2153   14.4049    2.8974 C   0  0  0  0  0
   17.6585   14.7773    1.5540 N   0  0  0  0  0
   17.2220   15.8891    1.0878 C   0  0  0  0  0
   16.4012   16.7998    1.6596 N   0  0  0  0  0
   17.5591   16.3158   -0.1474 N   0  0  0  0  0
   19.2860   11.2219    5.5140 N   0  0  0  0  0
   20.2308   10.2201    5.4754 C   0  0  0  0  0
   20.7181    9.8514    6.5433 O   0  0  0  0  0
   20.6134    9.5636    4.1357 C   0  0  0  0  0
   19.7239    8.3419    3.8500 C   0  0  0  0  0
   19.7840    7.7072    2.1397 S   0  0  0  0  0
   20.6298   10.6060    3.1010 N   0  0  0  0  0
   21.5978   10.6189    2.1225 C   0  0  0  0  0
   22.4241    9.7165    1.9976 O   0  0  0  0  0
   21.6117   11.8755    1.2294 C   0  0  0  0  0
   22.4287   12.9537    1.9557 C   0  0  0  0  0
   22.4848   14.2672    1.2143 C   0  0  0  0  0
   21.4357   15.1888    1.3171 C   0  0  0  0  0
   21.4969   16.4050    0.6353 C   0  0  0  0  0
   22.5991   16.7082   -0.1612 C   0  0  0  0  0
   23.6458   15.7964   -0.2744 C   0  0  0  0  0
   23.5898   14.5812    0.4098 C   0  0  0  0  0
   22.2371   11.4674   -0.0288 N   0  0  0  0  0
   21.6338   11.0902   -1.1866 C   0  0  0  0  0
   22.2182   10.2539   -1.8816 O   0  0  0  0  0
   20.2363   11.5992   -1.6059 C   0  0  0  0  0
   19.1688   10.6442   -1.0357 C   0  0  0  0  0
   17.7820   10.8420   -1.6455 C   0  0  0  0  0
   17.7793   10.5096   -3.1157 C   0  0  0  0  0
   18.1678   11.2841   -3.9774 O   0  0  0  0  0
   17.3811    9.2521   -3.3920 O   0  0  0  0  0
   19.9422   12.9914   -1.2616 N   0  0  0  0  0
   20.1556   14.1265   -1.9806 C   0  0  0  0  0
   19.5109   15.1289   -1.6381 O   0  0  0  0  0
   21.0176   14.1973   -3.2592 C   0  0  0  0  0
   22.3076   13.3770   -3.2633 C   0  0  0  0  0
   23.3831   13.9936   -4.1632 C   0  0  0  0  0
   24.6347   13.1188   -4.2035 C   0  0  0  0  0
   25.6545   13.7880   -5.0017 N   0  0  0  0  0
   26.6184   14.4056   -4.4379 C   0  0  0  0  0
   26.8879   14.6087   -3.1303 N   0  0  0  0  0
   27.5732   14.9858   -5.1962 N   0  0  0  0  0
   20.1835   13.9209   -4.4278 N   0  0  0  0  0
   19.4081   14.7776   -5.1527 C   0  0  0  0  0
   18.7379   14.3211   -6.0792 O   0  0  0  0  0
   19.3211   16.2596   -4.7732 C   0  0  0  0  0
   19.1162   17.1576   -5.9095 N   0  0  0  0  0
   18.0011   17.4923   -6.6163 C   0  0  0  0  0
   18.1246   18.3887   -7.4568 O   0  0  0  0  0
   16.6439   16.8165   -6.3577 C   0  0  0  0  0
   16.0505   17.4349   -5.0750 C   0  0  0  0  0
   14.6701   17.0684   -4.9470 O   0  0  0  0  0
   15.6426   17.0176   -7.4405 N   0  0  0  0  0
   15.5995   16.5550   -8.7235 C   0  0  0  0  0
   14.4743   16.4133   -9.2146 O   0  0  0  0  0
   16.8860   16.2954   -9.5497 C   0  0  0  0  0
   17.4349   14.8978   -9.1975 C   0  0  0  0  0
   18.8302   14.5599   -9.7754 C   0  0  0  0  0
   19.9220   15.5195   -9.3021 C   0  0  0  0  0
   19.2120   13.1215   -9.4124 C   0  0  0  0  0
   16.6644   16.3682  -11.0128 N   0  0  0  0  0
   16.4041   17.4648  -11.7824 C   0  0  0  0  0
   16.9456   17.5119  -12.8924 O   0  0  0  0  0
   15.4157   18.5631  -11.3285 C   0  0  0  0  0
   16.0893   19.5598  -10.3830 C   0  0  0  0  0
   15.0609   20.4487   -9.6839 C   0  0  0  0  0
   15.6958   21.2726   -8.5640 C   0  0  0  0  0
   14.6596   22.0322   -7.8661 N   0  0  0  0  0
   13.9770   21.4527   -6.9496 C   0  0  0  0  0
   14.0564   20.1867   -6.4820 N   0  0  0  0  0
   13.0332   22.1619   -6.2924 N   0  0  0  0  0
   14.9594   19.2594  -12.5438 N   0  0  0  0  0
   13.8598   19.0495  -13.3159 C   0  0  0  0  0
   13.9865   19.2678  -14.5275 O   0  0  0  0  0
   12.4944   18.5452  -12.7814 C   0  0  0  0  0
   12.2276   17.0567  -13.1159 C   0  0  0  0  0
   12.9763   16.0618  -12.2339 C   0  0  0  0  0
   10.7248   16.7504  -13.0586 C   0  0  0  0  0
   12.1662   18.8959  -11.3987 N   0  0  0  0  0
   11.3997   19.9293  -10.9458 C   0  0  0  0  0
   11.4456   20.2203   -9.7472 O   0  0  0  0  0
   10.5677   20.7676  -11.9175 C   0  0  0  0  0
   11.2691   21.9861  -12.2802 N   0  0  0  0  0
   10.7670   22.8143  -13.2678 C   0  0  0  0  0
    9.8214   22.4925  -13.9828 O   0  0  0  0  0
   11.4789   24.1790  -13.3753 C   0  0  0  0  0
   12.8530   23.9326  -14.0436 C   0  0  0  0  0
   13.7016   25.1838  -14.1190 C   0  0  0  0  0
   14.1877   25.7904  -12.9518 C   0  0  0  0  0
   14.9110   26.9816  -13.0252 C   0  0  0  0  0
   15.1574   27.5644  -14.2617 C   0  0  0  0  0
   14.7038   26.9679  -15.4327 C   0  0  0  0  0
   13.9791   25.7762  -15.3606 C   0  0  0  0  0
   15.8548   28.7355  -14.2842 O   0  0  0  0  0
   10.6961   25.1995  -14.1068 N   0  0  0  0  0
    9.7987   26.0745  -13.5583 C   0  0  0  0  0
    9.9443   27.2586  -13.8839 O   0  0  0  0  0
    8.5335   25.6085  -12.7899 C   0  0  0  0  0
    8.7904   24.5898  -11.6714 C   0  0  0  0  0
    7.7851   24.9355  -10.5896 C   0  0  0  0  0
    7.7679   26.4433  -10.6527 C   0  0  0  0  0
    7.8689   26.7350  -12.0762 N   0  0  0  0  0
    7.2254   27.8644  -12.5388 C   0  0  0  0  0
    6.7414   28.6456  -11.7023 O   0  0  0  0  0
    7.1284   28.2490  -14.0497 C   0  0  0  0  0
    6.6904   27.1220  -14.9735 C   0  0  0  0  0
    6.0938   29.3038  -14.1351 N   0  0  0  0  0
    6.1693   30.6390  -13.8789 C   0  0  0  0  0
    5.0972   31.2084  -13.6361 O   0  0  0  0  0
    7.4524   31.4749  -14.0726 C   0  0  0  0  0
    8.7001   31.0187  -13.3352 C   0  0  0  0  0
    7.6880   31.6011  -15.5094 N   0  0  0  0  0
    7.1807   32.5208  -16.3820 C   0  0  0  0  0
    7.1322   32.1923  -17.5726 O   0  0  0  0  0
    6.7771   33.9533  -15.9497 C   0  0  0  0  0
    5.4988   34.0393  -15.1084 C   0  0  0  0  0
    4.9055   35.4539  -15.0792 C   0  0  0  0  0
    3.6421   35.5089  -14.2204 C   0  0  0  0  0
    3.1294   36.8769  -14.1834 N   0  0  0  0  0
    2.2689   37.2595  -15.0453 C   0  0  0  0  0
    1.7114   36.5964  -16.0817 N   0  0  0  0  0
    1.7782   38.5166  -14.9883 N   0  0  0  0  0
    7.9233   34.6430  -15.3220 N   0  0  0  0  0
   10.8789    8.9461   16.8740 H   0  0  0  0  0
   11.9622    7.6272   16.4007 H   0  0  0  0  0
   10.6529    8.1511   15.3176 H   0  0  0  0  0
   12.9426    9.9489   16.2147 H   0  0  0  0  0
   11.7555   10.3342   14.9750 H   0  0  0  0  0
   13.8410    8.1068   14.7885 H   0  0  0  0  0
   11.8791    9.0989   12.6659 H   0  0  0  0  0
   11.8092    7.5463   13.5123 H   0  0  0  0  0
   13.1349    7.8640   12.4230 H   0  0  0  0  0
   13.7589   10.9535   13.6952 H   0  0  0  0  0
   16.7634    9.9610   16.2045 H   0  0  0  0  0
   17.8431    8.1704   15.6038 H   0  0  0  0  0
   15.6921    7.3893   13.5768 H   0  0  0  0  0
   15.7183    6.9175   15.2588 H   0  0  0  0  0
   17.6483    5.4839   16.1370 H   0  0  0  0  0
   19.0888    3.5693   15.5642 H   0  0  0  0  0
   19.5264    2.9958   13.1909 H   0  0  0  0  0
   18.5113    4.3545   11.3813 H   0  0  0  0  0
   17.0638    6.2715   11.9306 H   0  0  0  0  0
   19.5875    9.9360   12.9299 H   0  0  0  0  0
   20.8801   10.4392   14.5213 H   0  0  0  0  0
   18.5669   11.1809   15.7380 H   0  0  0  0  0
   20.2086    9.7486   17.9034 H   0  0  0  0  0
   18.5813    9.2277   17.4060 H   0  0  0  0  0
   18.8390   10.8075   18.1512 H   0  0  0  0  0
   19.9013   12.5150   16.8091 H   0  0  0  0  0
   22.3533    7.3944   15.6431 H   0  0  0  0  0
   23.9879    8.4190   14.5908 H   0  0  0  0  0
   21.9646    9.5282   12.5997 H   0  0  0  0  0
   22.1508    7.7909   12.8295 H   0  0  0  0  0
   24.7504    7.7286   12.3888 H   0  0  0  0  0
   23.9426   11.8101   16.0755 H   0  0  0  0  0
   22.7732    9.5791   17.3866 H   0  0  0  0  0
   23.8932   10.7824   18.0546 H   0  0  0  0  0
   25.7708    7.6542   18.4900 H   0  0  0  0  0
   23.2392    8.3593   19.5576 H   0  0  0  0  0
   24.4219    9.5568   20.1177 H   0  0  0  0  0
   26.2161    6.5093   21.5627 H   0  0  0  0  0
   28.1039    7.8729   21.2547 H   0  0  0  0  0
   26.3826   10.3413   20.7515 H   0  0  0  0  0
   27.1168    9.3952   19.4474 H   0  0  0  0  0
   28.5556   10.5443   21.5934 H   0  0  0  0  0
   27.0370    8.2853   24.7408 H   0  0  0  0  0
   28.4558    6.5778   24.9286 H   0  0  0  0  0
   28.7349    6.0494   21.9530 H   0  0  0  0  0
   27.3560    5.4709   22.8996 H   0  0  0  0  0
   28.9174    4.3299   24.4596 H   0  0  0  0  0
   30.2868    4.8568   23.4798 H   0  0  0  0  0
   29.4461    3.5978   21.5392 H   0  0  0  0  0
   27.9676    3.1657   22.3699 H   0  0  0  0  0
   27.4441    2.4039   24.3150 H   0  0  0  0  0
   27.8763    1.2032   25.3868 H   0  0  0  0  0
   30.6781    0.2557   23.9000 H   0  0  0  0  0
   29.2432   -0.4597   24.3537 H   0  0  0  0  0
   31.2799    8.8418   24.4922 H   0  0  0  0  0
   31.2714    8.6325   26.6751 H   0  0  0  0  0
   28.4391    7.4590   26.6963 H   0  0  0  0  0
   28.8512    9.1440   26.8866 H   0  0  0  0  0
   29.0378    5.6691   28.7515 H   0  0  0  0  0
   29.5270    6.0882   31.1696 H   0  0  0  0  0
   30.2075    8.2078   32.8735 H   0  0  0  0  0
   30.6367   10.6572   32.8412 H   0  0  0  0  0
   30.5004   11.9288   30.7294 H   0  0  0  0  0
   29.9388   10.7904   28.6038 H   0  0  0  0  0
   32.6591    5.5769   26.7108 H   0  0  0  0  0
   15.9064    9.3313   12.5806 H   0  0  0  0  0
   16.3686    9.8953   10.3932 H   0  0  0  0  0
   15.0147    7.7192   10.8802 H   0  0  0  0  0
   13.6843    8.3359    8.1982 H   0  0  0  0  0
   12.8798    8.4077    9.7780 H   0  0  0  0  0
   13.5084    6.8721    9.1722 H   0  0  0  0  0
   16.1786    7.7873    8.0769 H   0  0  0  0  0
   16.0521    6.4351    9.1906 H   0  0  0  0  0
   17.1526    7.7629    9.5633 H   0  0  0  0  0
   14.0276   10.9764    9.2029 H   0  0  0  0  0
   17.3810   12.2529    7.3990 H   0  0  0  0  0
   18.1770    9.9878    9.2843 H   0  0  0  0  0
   18.1218   11.6719    9.8488 H   0  0  0  0  0
   19.1931   11.1930    8.5310 H   0  0  0  0  0
   16.1503    9.6346    7.2900 H   0  0  0  0  0
   18.1069   10.6210    3.9056 H   0  0  0  0  0
   17.5845   13.2152    5.4077 H   0  0  0  0  0
   16.2834   12.4393    4.5079 H   0  0  0  0  0
   17.7937   12.3789    2.4666 H   0  0  0  0  0
   18.9950   13.2968    3.3711 H   0  0  0  0  0
   17.4674   15.1824    3.6283 H   0  0  0  0  0
   16.1300   14.2477    2.9030 H   0  0  0  0  0
   15.8883   16.4743    2.4682 H   0  0  0  0  0
   15.7796   17.2352    0.9878 H   0  0  0  0  0
   18.2987   15.7442   -0.5715 H   0  0  0  0  0
   17.8425   17.2867   -0.1645 H   0  0  0  0  0
   19.2415   11.5746    6.4603 H   0  0  0  0  0
   21.6479    9.2163    4.2582 H   0  0  0  0  0
   18.6733    8.5399    4.0686 H   0  0  0  0  0
   20.0173    7.5260    4.5208 H   0  0  0  0  0
   21.1216    7.7730    2.0015 H   0  0  0  0  0
   20.1183   11.4570    3.2916 H   0  0  0  0  0
   20.5830   12.1989    1.0651 H   0  0  0  0  0
   23.4518   12.5960    2.1368 H   0  0  0  0  0
   22.0097   13.1366    2.9544 H   0  0  0  0  0
   20.5603   14.9755    1.9269 H   0  0  0  0  0
   20.6770   17.1132    0.7237 H   0  0  0  0  0
   22.6434   17.6581   -0.6875 H   0  0  0  0  0
   24.5093   16.0381   -0.8877 H   0  0  0  0  0
   24.4167   13.8802    0.3159 H   0  0  0  0  0
   23.0938   10.9323    0.0985 H   0  0  0  0  0
   20.2341   11.5401   -2.6970 H   0  0  0  0  0
   19.0879   10.7751    0.0498 H   0  0  0  0  0
   19.4846    9.6055   -1.1989 H   0  0  0  0  0
   17.4288   11.8725   -1.5268 H   0  0  0  0  0
   17.0488   10.2135   -1.1273 H   0  0  0  0  0
   17.1320    8.7150   -2.6158 H   0  0  0  0  0
   19.3184   13.1667   -0.4798 H   0  0  0  0  0
   21.3305   15.2458   -3.3006 H   0  0  0  0  0
   22.1143   12.3575   -3.6119 H   0  0  0  0  0
   22.7135   13.3209   -2.2487 H   0  0  0  0  0
   23.6431   14.9928   -3.7917 H   0  0  0  0  0
   22.9962   14.1251   -5.1811 H   0  0  0  0  0
   24.3977   12.1620   -4.6834 H   0  0  0  0  0
   24.9749   12.8693   -3.1924 H   0  0  0  0  0
   26.1075   14.4467   -2.5098 H   0  0  0  0  0
   27.3158   15.5116   -2.9621 H   0  0  0  0  0
   27.4487   14.7058   -6.1654 H   0  0  0  0  0
   28.5067   14.7479   -4.8831 H   0  0  0  0  0
   20.0130   12.9485   -4.6795 H   0  0  0  0  0
   20.2474   16.6007   -4.3106 H   0  0  0  0  0
   18.5100   16.3774   -4.0553 H   0  0  0  0  0
   19.9362   17.6510   -6.2447 H   0  0  0  0  0
   16.7515   15.7380   -6.2416 H   0  0  0  0  0
   16.1017   18.5288   -5.1073 H   0  0  0  0  0
   16.5704   17.0964   -4.1775 H   0  0  0  0  0
   14.3585   17.4494   -4.1059 H   0  0  0  0  0
   14.7003   17.0114   -7.0561 H   0  0  0  0  0
   17.6118   17.0719   -9.3227 H   0  0  0  0  0
   16.7197   14.1437   -9.5555 H   0  0  0  0  0
   17.4653   14.7750   -8.1140 H   0  0  0  0  0
   18.7943   14.6084  -10.8693 H   0  0  0  0  0
   19.9937   15.5363   -8.2113 H   0  0  0  0  0
   19.7390   16.5399   -9.6506 H   0  0  0  0  0
   20.8988   15.2169   -9.6951 H   0  0  0  0  0
   19.2984   12.9890   -8.3297 H   0  0  0  0  0
   20.1734   12.8503   -9.8620 H   0  0  0  0  0
   18.4617   12.4149   -9.7824 H   0  0  0  0  0
   17.2824   15.7733  -11.5498 H   0  0  0  0  0
   14.5672   18.0731  -10.8675 H   0  0  0  0  0
   16.8048   20.1859  -10.9317 H   0  0  0  0  0
   16.6707   19.0340   -9.6241 H   0  0  0  0  0
   14.2643   19.8191   -9.2724 H   0  0  0  0  0
   14.5835   21.1191  -10.4091 H   0  0  0  0  0
   16.4120   21.9829   -8.9927 H   0  0  0  0  0
   16.2693   20.6431   -7.8732 H   0  0  0  0  0
   14.5771   19.5406   -7.0612 H   0  0  0  0  0
   13.1893   19.7861   -6.1548 H   0  0  0  0  0
   12.9417   23.0765   -6.7231 H   0  0  0  0  0
   12.1332   21.7055   -6.2452 H   0  0  0  0  0
   15.7363   19.5028  -13.1543 H   0  0  0  0  0
   11.8012   19.1118  -13.4111 H   0  0  0  0  0
   12.5532   16.8779  -14.1496 H   0  0  0  0  0
   12.7062   16.1708  -11.1799 H   0  0  0  0  0
   14.0550   16.1812  -12.3392 H   0  0  0  0  0
   12.7400   15.0327  -12.5271 H   0  0  0  0  0
   10.3278   16.8709  -12.0450 H   0  0  0  0  0
   10.5269   15.7206  -13.3754 H   0  0  0  0  0
   10.1647   17.4142  -13.7254 H   0  0  0  0  0
   12.6564   18.4156  -10.6541 H   0  0  0  0  0
    9.6454   21.0583  -11.4005 H   0  0  0  0  0
   10.2574   20.2159  -12.8064 H   0  0  0  0  0
   11.9218   22.3548  -11.5959 H   0  0  0  0  0
   11.6318   24.5662  -12.3618 H   0  0  0  0  0
   12.7025   23.5242  -15.0520 H   0  0  0  0  0
   13.4211   23.1697  -13.4956 H   0  0  0  0  0
   14.0041   25.3505  -11.9744 H   0  0  0  0  0
   15.2765   27.4577  -12.1195 H   0  0  0  0  0
   14.8990   27.4131  -16.4033 H   0  0  0  0  0
   13.6238   25.3198  -16.2827 H   0  0  0  0  0
   15.9152   29.0419  -15.2038 H   0  0  0  0  0
   11.2964   25.7622  -14.7011 H   0  0  0  0  0
    7.8207   25.1933  -13.5070 H   0  0  0  0  0
    9.7959   24.6872  -11.2537 H   0  0  0  0  0
    8.6366   23.5619  -12.0035 H   0  0  0  0  0
    6.8001   24.5305  -10.8524 H   0  0  0  0  0
    8.0662   24.5515   -9.6057 H   0  0  0  0  0
    6.8639   26.8537  -10.1935 H   0  0  0  0  0
    8.6474   26.8754  -10.1620 H   0  0  0  0  0
    8.0678   28.6685  -14.3951 H   0  0  0  0  0
    5.8957   26.5185  -14.5224 H   0  0  0  0  0
    7.5238   26.4632  -15.2265 H   0  0  0  0  0
    6.3108   27.5179  -15.9230 H   0  0  0  0  0
    5.1634   28.9881  -13.8840 H   0  0  0  0  0
    7.2197   32.4574  -13.6603 H   0  0  0  0  0
    9.2416   30.2265  -13.8565 H   0  0  0  0  0
    8.4675   30.6849  -12.3203 H   0  0  0  0  0
    9.4066   31.8541  -13.2566 H   0  0  0  0  0
    7.8675   30.7275  -15.9906 H   0  0  0  0  0
    6.5821   34.4858  -16.8908 H   0  0  0  0  0
    5.6837   33.7358  -14.0750 H   0  0  0  0  0
    4.7526   33.3436  -15.5120 H   0  0  0  0  0
    4.6747   35.7780  -16.1010 H   0  0  0  0  0
    5.6412   36.1638  -14.6820 H   0  0  0  0  0
    3.8837   35.2140  -13.1923 H   0  0  0  0  0
    2.8910   34.7906  -14.5694 H   0  0  0  0  0
    2.2021   35.7493  -16.3386 H   0  0  0  0  0
    1.5853   37.1955  -16.8890 H   0  0  0  0  0
    2.0843   38.9557  -14.1248 H   0  0  0  0  0
    0.7684   38.5333  -15.0565 H   0  0  0  0  0
    8.7115   34.6035  -15.9692 H   0  0  0  0  0
    8.2181   34.1339  -14.4929 H   0  0  0  0  0
  1  2  1  0  0  0
  1213  1  0  0  0
  1214  1  0  0  0
  1215  1  0  0  0
  2  3  1  0  0  0
  2216  1  0  0  0
  2217  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3218  1  0  0  0
  4219  1  0  0  0
  4220  1  0  0  0
  4221  1  0  0  0
  5 72  1  0  0  0
  5  6  1  0  0  0
  5222  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8223  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9224  1  0  0  0
 10 11  1  0  0  0
 10225  1  0  0  0
 10226  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12227  1  0  0  0
 13 14  2  0  0  0
 13228  1  0  0  0
 14 15  1  0  0  0
 14229  1  0  0  0
 15 16  2  0  0  0
 15230  1  0  0  0
 16231  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19232  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20233  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21234  1  0  0  0
 22235  1  0  0  0
 22236  1  0  0  0
 22237  1  0  0  0
 23238  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26239  1  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 27240  1  0  0  0
 28 29  1  0  0  0
 28241  1  0  0  0
 28242  1  0  0  0
 29243  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32244  1  0  0  0
 33 34  1  0  0  0
 33245  1  0  0  0
 33246  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36247  1  0  0  0
 37 38  1  0  0  0
 37248  1  0  0  0
 37249  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40250  1  0  0  0
 41 44  1  0  0  0
 41 42  1  0  0  0
 41251  1  0  0  0
 42 43  1  0  0  0
 42252  1  0  0  0
 42253  1  0  0  0
 43254  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46255  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47256  1  0  0  0
 48 49  1  0  0  0
 48257  1  0  0  0
 48258  1  0  0  0
 49 50  1  0  0  0
 49259  1  0  0  0
 49260  1  0  0  0
 50 51  1  0  0  0
 50261  1  0  0  0
 50262  1  0  0  0
 51 52  2  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 53263  1  0  0  0
 53264  1  0  0  0
 54265  1  0  0  0
 54266  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57267  1  0  0  0
 58 69  1  0  0  0
 58 59  1  0  0  0
 58268  1  0  0  0
 59 60  1  0  0  0
 59269  1  0  0  0
 59270  1  0  0  0
 60 68  1  0  0  0
 60 61  2  0  0  0
 61 62  1  0  0  0
 61271  1  0  0  0
 62 63  1  0  0  0
 62272  1  0  0  0
 63 68  1  0  0  0
 63 64  2  0  0  0
 64 65  1  0  0  0
 64273  1  0  0  0
 65 66  2  0  0  0
 65274  1  0  0  0
 66 67  1  0  0  0
 66275  1  0  0  0
 67 68  2  0  0  0
 67276  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71277  1  0  0  0
 72 73  1  0  0  0
 72278  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 79  1  0  0  0
 75 76  1  0  0  0
 75279  1  0  0  0
 76 78  1  0  0  0
 76 77  1  0  0  0
 76280  1  0  0  0
 77281  1  0  0  0
 77282  1  0  0  0
 77283  1  0  0  0
 78284  1  0  0  0
 78285  1  0  0  0
 78286  1  0  0  0
 79 80  1  0  0  0
 79287  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 84  1  0  0  0
 82 83  1  0  0  0
 82288  1  0  0  0
 83289  1  0  0  0
 83290  1  0  0  0
 83291  1  0  0  0
 84 85  1  0  0  0
 84292  1  0  0  0
 85 87  1  0  0  0
 85 86  2  0  0  0
 87 95  1  0  0  0
 87 88  1  0  0  0
 87293  1  0  0  0
 88 89  1  0  0  0
 88294  1  0  0  0
 88295  1  0  0  0
 89 90  1  0  0  0
 89296  1  0  0  0
 89297  1  0  0  0
 90 91  1  0  0  0
 90298  1  0  0  0
 90299  1  0  0  0
 91 92  2  0  0  0
 92 94  1  0  0  0
 92 93  1  0  0  0
 93300  1  0  0  0
 93301  1  0  0  0
 94302  1  0  0  0
 94303  1  0  0  0
 95 96  1  0  0  0
 95304  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
 98101  1  0  0  0
 98 99  1  0  0  0
 98305  1  0  0  0
 99100  1  0  0  0
 99306  1  0  0  0
 99307  1  0  0  0
100308  1  0  0  0
101102  1  0  0  0
101309  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104112  1  0  0  0
104105  1  0  0  0
104310  1  0  0  0
105106  1  0  0  0
105311  1  0  0  0
105312  1  0  0  0
106107  2  0  0  0
106111  1  0  0  0
107108  1  0  0  0
107313  1  0  0  0
108109  2  0  0  0
108314  1  0  0  0
109110  1  0  0  0
109315  1  0  0  0
110111  2  0  0  0
110316  1  0  0  0
111317  1  0  0  0
112113  1  0  0  0
112318  1  0  0  0
113115  1  0  0  0
113114  2  0  0  0
115121  1  0  0  0
115116  1  0  0  0
115319  1  0  0  0
116117  1  0  0  0
116320  1  0  0  0
116321  1  0  0  0
117118  1  0  0  0
117322  1  0  0  0
117323  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120324  1  0  0  0
121122  1  0  0  0
121325  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124132  1  0  0  0
124125  1  0  0  0
124326  1  0  0  0
125126  1  0  0  0
125327  1  0  0  0
125328  1  0  0  0
126127  1  0  0  0
126329  1  0  0  0
126330  1  0  0  0
127128  1  0  0  0
127331  1  0  0  0
127332  1  0  0  0
128129  2  0  0  0
129131  1  0  0  0
129130  1  0  0  0
130333  1  0  0  0
130334  1  0  0  0
131335  1  0  0  0
131336  1  0  0  0
132133  1  0  0  0
132337  1  0  0  0
133135  1  0  0  0
133134  2  0  0  0
135136  1  0  0  0
135338  1  0  0  0
135339  1  0  0  0
136137  1  0  0  0
136340  1  0  0  0
137139  1  0  0  0
137138  2  0  0  0
139142  1  0  0  0
139140  1  0  0  0
139341  1  0  0  0
140141  1  0  0  0
140342  1  0  0  0
140343  1  0  0  0
141344  1  0  0  0
142143  1  0  0  0
142345  1  0  0  0
143145  1  0  0  0
143144  2  0  0  0
145150  1  0  0  0
145146  1  0  0  0
145346  1  0  0  0
146147  1  0  0  0
146347  1  0  0  0
146348  1  0  0  0
147149  1  0  0  0
147148  1  0  0  0
147349  1  0  0  0
148350  1  0  0  0
148351  1  0  0  0
148352  1  0  0  0
149353  1  0  0  0
149354  1  0  0  0
149355  1  0  0  0
150151  1  0  0  0
150356  1  0  0  0
151153  1  0  0  0
151152  2  0  0  0
153161  1  0  0  0
153154  1  0  0  0
153357  1  0  0  0
154155  1  0  0  0
154358  1  0  0  0
154359  1  0  0  0
155156  1  0  0  0
155360  1  0  0  0
155361  1  0  0  0
156157  1  0  0  0
156362  1  0  0  0
156363  1  0  0  0
157158  2  0  0  0
158160  1  0  0  0
158159  1  0  0  0
159364  1  0  0  0
159365  1  0  0  0
160366  1  0  0  0
160367  1  0  0  0
161162  1  0  0  0
161368  1  0  0  0
162164  1  0  0  0
162163  2  0  0  0
164168  1  0  0  0
164165  1  0  0  0
164369  1  0  0  0
165167  1  0  0  0
165166  1  0  0  0
165370  1  0  0  0
166371  1  0  0  0
166372  1  0  0  0
166373  1  0  0  0
167374  1  0  0  0
167375  1  0  0  0
167376  1  0  0  0
168169  1  0  0  0
168377  1  0  0  0
169171  1  0  0  0
169170  2  0  0  0
171172  1  0  0  0
171378  1  0  0  0
171379  1  0  0  0
172173  1  0  0  0
172380  1  0  0  0
173175  1  0  0  0
173174  2  0  0  0
175184  1  0  0  0
175176  1  0  0  0
175381  1  0  0  0
176177  1  0  0  0
176382  1  0  0  0
176383  1  0  0  0
177178  2  0  0  0
177182  1  0  0  0
178179  1  0  0  0
178384  1  0  0  0
179180  2  0  0  0
179385  1  0  0  0
180181  1  0  0  0
180183  1  0  0  0
181182  2  0  0  0
181386  1  0  0  0
182387  1  0  0  0
183388  1  0  0  0
184185  1  0  0  0
184389  1  0  0  0
185187  1  0  0  0
185186  2  0  0  0
187191  1  0  0  0
187188  1  0  0  0
187390  1  0  0  0
188189  1  0  0  0
188391  1  0  0  0
188392  1  0  0  0
189190  1  0  0  0
189393  1  0  0  0
189394  1  0  0  0
190191  1  0  0  0
190395  1  0  0  0
190396  1  0  0  0
191192  1  0  0  0
192194  1  0  0  0
192193  2  0  0  0
194196  1  0  0  0
194195  1  0  0  0
194397  1  0  0  0
195398  1  0  0  0
195399  1  0  0  0
195400  1  0  0  0
196197  1  0  0  0
196401  1  0  0  0
197199  1  0  0  0
197198  2  0  0  0
199201  1  0  0  0
199200  1  0  0  0
199402  1  0  0  0
200403  1  0  0  0
200404  1  0  0  0
200405  1  0  0  0
201202  1  0  0  0
201406  1  0  0  0
202204  1  0  0  0
202203  2  0  0  0
204212  1  0  0  0
204205  1  0  0  0
204407  1  0  0  0
205206  1  0  0  0
205408  1  0  0  0
205409  1  0  0  0
206207  1  0  0  0
206410  1  0  0  0
206411  1  0  0  0
207208  1  0  0  0
207412  1  0  0  0
207413  1  0  0  0
208209  2  0  0  0
209211  1  0  0  0
209210  1  0  0  0
210414  1  0  0  0
210415  1  0  0  0
211416  1  0  0  0
211417  1  0  0  0
212418  1  0  0  0
212419  1  0  0  0
M  END

>  <Chemical Name>
BDBM50382996

>  <PubChem CID>
91929853

>  <Formula>
C133H207N43O34S2

>  <Molecular Weight>
3016.506000

>  <IUPAC Name>


>  <XlogP>
-9.6

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
42

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CS)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(C(C)C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)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](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)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](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)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/C133H207N43O34S2/c1-13-69(8)104(125(206)167-90(54-75-30-18-15-19-31-75)119(200)175-105(73(12)179)126(207)171-94(64-211)111(192)152-58-97(181)151-59-98(182)159-93(63-178)120(201)160-84(37-25-49-148-132(141)142)115(196)168-91(128(209)210)56-77-57-150-81-34-21-20-32-79(77)81)174-124(205)103(68(6)7)173-107(188)71(10)156-112(193)83(36-24-48-147-131(139)140)161-121(202)95(65-212)170-118(199)89(53-74-28-16-14-17-29-74)165-116(197)86(44-45-101(185)186)162-113(194)82(35-23-47-146-130(137)138)158-99(183)60-154-110(191)92(62-177)169-117(198)87(52-66(2)3)164-114(195)85(38-26-50-149-133(143)144)163-123(204)102(67(4)5)172-100(184)61-153-109(190)88(55-76-40-42-78(180)43-41-76)166-122(203)96-39-27-51-176(96)127(208)72(11)157-106(187)70(9)155-108(189)80(134)33-22-46-145-129(135)136/h14-21,28-32,34,40-43,57,66-73,80,82-96,102-105,150,177-180,211-212H,13,22-27,33,35-39,44-56,58-65,134H2,1-12H3,(H,151,181)(H,152,192)(H,153,190)(H,154,191)(H,155,189)(H,156,193)(H,157,187)(H,158,183)(H,159,182)(H,160,201)(H,161,202)(H,162,194)(H,163,204)(H,164,195)(H,165,197)(H,166,203)(H,167,206)(H,168,196)(H,169,198)(H,170,199)(H,171,207)(H,172,184)(H,173,188)(H,174,205)(H,175,200)(H,185,186)(H,209,210)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t69-,70-,71-,72-,73+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,102-,103-,104-,105-/m0/s1

>  <InChI Key>
GXANPWQNTKOXCL-RDSBLSFSSA-N

