
 D07WQG

256257  0  0  0  0  0  0  0  0999 V2000
   13.4890    0.8233   -8.7404 C   0  0  0  0  0
   14.5120    1.1664   -7.6527 C   0  0  0  0  0
   14.9125   -0.1103   -6.9142 C   0  0  0  0  0
   15.7131    1.9098   -8.2875 C   0  0  0  0  0
   16.7274    2.4932   -7.2824 C   0  0  0  0  0
   17.7800    1.4464   -6.8466 C   0  0  0  0  0
   17.7569    1.0159   -5.6843 O   0  0  0  0  0
   18.7032    0.8549   -7.6467 N   0  0  0  0  0
   19.4178    1.2411   -8.8729 C   0  0  0  0  0
   18.5542    1.4798  -10.1020 C   0  0  0  0  0
   20.3162    2.4380   -8.5409 C   0  0  0  0  0
   19.9135    3.5878   -8.7428 O   0  0  0  0  0
   21.4908    2.3169   -7.8625 N   0  0  0  0  0
   22.4506    1.2042   -7.7375 C   0  0  0  0  0
   21.9013   -0.0835   -7.1374 C   0  0  0  0  0
   23.0535   -0.9411   -6.6853 C   0  0  0  0  0
   23.8789   -1.4129   -7.4541 O   0  0  0  0  0
   23.1183   -1.1378   -5.3549 O   0  0  0  0  0
   23.0841    0.9850   -9.1218 C   0  0  0  0  0
   22.4185    0.5116  -10.0492 O   0  0  0  0  0
   24.3573    1.3919   -9.3909 N   0  0  0  0  0
   25.3314    2.1438   -8.5818 C   0  0  0  0  0
   24.8422    3.5426   -8.1846 C   0  0  0  0  0
   25.9848    4.4360   -7.7042 C   0  0  0  0  0
   25.4543    5.7747   -7.2855 C   0  0  0  0  0
   25.3881    6.7731   -7.9824 O   0  0  0  0  0
   24.9795    5.7804   -6.0273 O   0  0  0  0  0
   25.8029    1.2906   -7.3884 C   0  0  0  0  0
   25.6261    1.6010   -6.2145 O   0  0  0  0  0
   26.4526    0.1375   -7.7237 N   0  0  0  0  0
   17.3342    3.7395   -7.7572 N   0  0  0  0  0
   17.0095    5.0470   -7.5724 C   0  0  0  0  0
   17.7097    5.8938   -8.1383 O   0  0  0  0  0
   15.8479    5.5252   -6.6753 C   0  0  0  0  0
   14.4867    4.9791   -7.1090 C   0  0  0  0  0
   13.3301    5.8867   -6.6730 C   0  0  0  0  0
   11.9890    5.3301   -7.1583 C   0  0  0  0  0
   10.8307    6.2494   -6.7763 C   0  0  0  0  0
    9.5760    5.7036   -7.2799 N   0  0  0  0  0
   16.1368    5.2439   -5.2704 N   0  0  0  0  0
   16.8088    5.9927   -4.3541 C   0  0  0  0  0
   17.2833    5.3920   -3.3839 O   0  0  0  0  0
   17.0078    7.5198   -4.4807 C   0  0  0  0  0
   18.0125    7.9064   -5.5696 C   0  0  0  0  0
   18.6522    9.2656   -5.2717 C   0  0  0  0  0
   19.5934    9.7057   -6.3900 C   0  0  0  0  0
   20.1900   10.9866   -6.0281 N   0  0  0  0  0
   21.2977   11.0230   -5.3936 C   0  0  0  0  0
   22.0968   10.0240   -4.9591 N   0  0  0  0  0
   21.8281   12.2132   -5.0391 N   0  0  0  0  0
   15.7323    8.2131   -4.6621 N   0  0  0  0  0
   14.8991    8.7809   -3.7542 C   0  0  0  0  0
   13.7473    9.0219   -4.1328 O   0  0  0  0  0
   15.3040    9.0732   -2.2946 C   0  0  0  0  0
   15.2861    7.7995   -1.4583 C   0  0  0  0  0
   16.5815    9.7727   -2.1530 N   0  0  0  0  0
   16.8902   11.0972   -2.1296 C   0  0  0  0  0
   18.0764   11.3912   -1.9428 O   0  0  0  0  0
   15.8464   12.2156   -2.2926 C   0  0  0  0  0
   15.1922   12.2033   -3.6761 C   0  0  0  0  0
   14.7079   13.5126   -3.9830 O   0  0  0  0  0
   14.8668   12.1717   -1.2047 N   0  0  0  0  0
   15.0027   12.6440    0.0636 C   0  0  0  0  0
   14.1716   12.2898    0.9049 O   0  0  0  0  0
   16.0966   13.6858    0.4076 C   0  0  0  0  0
   15.5618   15.0522   -0.0620 C   0  0  0  0  0
   16.5723   16.1837    0.0956 C   0  0  0  0  0
   16.0711   17.5013   -0.4983 C   0  0  0  0  0
   17.1152   18.6052   -0.3212 C   0  0  0  0  0
   16.6396   19.8526   -0.9079 N   0  0  0  0  0
   16.2672   13.6328    1.8710 N   0  0  0  0  0
   17.2472   12.8996    2.4923 C   0  0  0  0  0
   16.9163   12.0176    3.2867 O   0  0  0  0  0
   18.7444   13.1824    2.2201 C   0  0  0  0  0
   19.3736   12.1443    1.2831 C   0  0  0  0  0
   20.9032   12.1750    1.4027 C   0  0  0  0  0
   21.5963   11.2799    0.3812 C   0  0  0  0  0
   23.0447   11.3954    0.5693 N   0  0  0  0  0
   23.6677   10.4910    1.2304 C   0  0  0  0  0
   23.1891    9.4026    1.8756 N   0  0  0  0  0
   25.0049   10.5526    1.3985 N   0  0  0  0  0
   18.9869   14.5318    1.7227 N   0  0  0  0  0
   19.2251   15.6872    2.3917 C   0  0  0  0  0
   19.3278   16.7176    1.7160 O   0  0  0  0  0
   19.4956   15.7417    3.9085 C   0  0  0  0  0
   18.3629   15.2077    4.7729 C   0  0  0  0  0
   20.7866   15.1242    4.2173 N   0  0  0  0  0
   22.0324   15.6406    3.9587 C   0  0  0  0  0
   23.0281   15.0116    4.3138 O   0  0  0  0  0
   22.1172   16.9431    3.1515 C   0  0  0  0  0
   23.4141   17.5952    3.0826 N   0  0  0  0  0
   24.3144   17.3648    2.0833 C   0  0  0  0  0
   24.7199   18.3511    1.4584 O   0  0  0  0  0
   24.8869   15.9540    1.8072 C   0  0  0  0  0
   23.9623   14.9970    1.0368 C   0  0  0  0  0
   23.5801   15.4800   -0.3556 C   0  0  0  0  0
   24.6217   13.7265    0.9108 O   0  0  0  0  0
   26.1506   16.2115    1.0721 N   0  0  0  0  0
   27.3987   16.0046    1.5830 C   0  0  0  0  0
   28.1933   16.9482    1.5914 O   0  0  0  0  0
   27.8128   14.6364    2.1478 C   0  0  0  0  0
   27.4105   14.4396    3.6172 C   0  0  0  0  0
   28.2684   13.3984    4.3040 C   0  0  0  0  0
   29.5047   13.7533    4.8608 C   0  0  0  0  0
   30.3270   12.7791    5.4285 C   0  0  0  0  0
   29.9215   11.4456    5.4462 C   0  0  0  0  0
   28.6907   11.0839    4.9017 C   0  0  0  0  0
   27.8659   12.0553    4.3335 C   0  0  0  0  0
   27.3339   13.5480    1.2883 N   0  0  0  0  0
   28.0333   12.4786    0.8035 C   0  0  0  0  0
   27.4444   11.6216    0.1387 O   0  0  0  0  0
   29.5497   12.4242    1.0426 C   0  0  0  0  0
   30.0806   11.0724    1.0482 N   0  0  0  0  0
   30.5520   10.3268    0.0126 C   0  0  0  0  0
   31.0463    9.2287    0.2724 O   0  0  0  0  0
   30.3995   10.8411   -1.4241 C   0  0  0  0  0
   31.4472   10.3047   -2.2769 N   0  0  0  0  0
   31.4936    9.1796   -3.0401 C   0  0  0  0  0
   32.5984    8.8643   -3.4985 O   0  0  0  0  0
   30.2529    8.3169   -3.3443 C   0  0  0  0  0
   29.7077    7.6138   -2.0909 C   0  0  0  0  0
   28.8539    6.4079   -2.4151 C   0  0  0  0  0
   29.4531    5.1555   -2.6106 C   0  0  0  0  0
   28.6753    4.0417   -2.9280 C   0  0  0  0  0
   27.2943    4.1694   -3.0594 C   0  0  0  0  0
   26.6885    5.4098   -2.8643 C   0  0  0  0  0
   27.4634    6.5250   -2.5421 C   0  0  0  0  0
   29.2364    9.0933   -4.0953 N   0  0  0  0  0
   13.1441    1.7290   -9.2503 H   0  0  0  0  0
   12.6103    0.3330   -8.3076 H   0  0  0  0  0
   13.9176    0.1504   -9.4908 H   0  0  0  0  0
   14.0147    1.8265   -6.9339 H   0  0  0  0  0
   15.5503   -0.7491   -7.5339 H   0  0  0  0  0
   14.0287   -0.6917   -6.6292 H   0  0  0  0  0
   15.4440    0.1212   -5.9885 H   0  0  0  0  0
   15.3179    2.7246   -8.9071 H   0  0  0  0  0
   16.2027    1.2171   -8.9758 H   0  0  0  0  0
   16.1819    2.7496   -6.3715 H   0  0  0  0  0
   19.1836    0.1541   -7.0994 H   0  0  0  0  0
   20.0515    0.3891   -9.1217 H   0  0  0  0  0
   17.9072    2.3541  -10.0139 H   0  0  0  0  0
   17.9289    0.6062  -10.3133 H   0  0  0  0  0
   19.1893    1.6527  -10.9785 H   0  0  0  0  0
   21.8889    3.2408   -7.7313 H   0  0  0  0  0
   23.1999    1.5813   -7.0415 H   0  0  0  0  0
   21.3219   -0.6867   -7.8411 H   0  0  0  0  0
   21.2509    0.1409   -6.2856 H   0  0  0  0  0
   22.4376   -0.6912   -4.8151 H   0  0  0  0  0
   24.6073    1.2329  -10.3609 H   0  0  0  0  0
   26.2026    2.2652   -9.2366 H   0  0  0  0  0
   24.0878    3.4921   -7.3948 H   0  0  0  0  0
   24.3524    4.0186   -9.0440 H   0  0  0  0  0
   26.7215    4.5933   -8.4999 H   0  0  0  0  0
   26.5265    3.9987   -6.8586 H   0  0  0  0  0
   24.7072    6.7096   -5.8823 H   0  0  0  0  0
   26.2101   -0.3214   -8.5941 H   0  0  0  0  0
   26.6264   -0.4974   -6.9513 H   0  0  0  0  0
   18.1816    3.6798   -8.3232 H   0  0  0  0  0
   15.8224    6.6074   -6.8142 H   0  0  0  0  0
   14.3197    3.9875   -6.6832 H   0  0  0  0  0
   14.4604    4.8788   -8.2008 H   0  0  0  0  0
   13.4772    6.8932   -7.0830 H   0  0  0  0  0
   13.3186    5.9784   -5.5804 H   0  0  0  0  0
   11.8317    4.3323   -6.7292 H   0  0  0  0  0
   12.0188    5.2094   -8.2489 H   0  0  0  0  0
   10.9836    7.2454   -7.2052 H   0  0  0  0  0
   10.7724    6.3583   -5.6880 H   0  0  0  0  0
    9.3897    4.8030   -6.8405 H   0  0  0  0  0
    8.8080    6.3161   -7.0065 H   0  0  0  0  0
   16.1646    4.2680   -4.9997 H   0  0  0  0  0
   17.4245    7.8148   -3.5165 H   0  0  0  0  0
   17.5250    7.9611   -6.5479 H   0  0  0  0  0
   18.8016    7.1479   -5.6394 H   0  0  0  0  0
   19.2014    9.2095   -4.3235 H   0  0  0  0  0
   17.8738   10.0271   -5.1379 H   0  0  0  0  0
   19.0222    9.8464   -7.3151 H   0  0  0  0  0
   20.3379    8.9345   -6.6137 H   0  0  0  0  0
   21.9253    9.1306   -5.3968 H   0  0  0  0  0
   23.0769   10.2789   -5.0174 H   0  0  0  0  0
   21.1595   12.9551   -5.2228 H   0  0  0  0  0
   22.1211   12.2308   -4.0694 H   0  0  0  0  0
   15.2620    8.0807   -5.5477 H   0  0  0  0  0
   14.5243    9.7270   -1.9021 H   0  0  0  0  0
   16.1182    7.1344   -1.7009 H   0  0  0  0  0
   14.3554    7.2425   -1.6089 H   0  0  0  0  0
   15.3701    8.0425   -0.3932 H   0  0  0  0  0
   17.4071    9.2019   -2.0082 H   0  0  0  0  0
   16.3949   13.1594   -2.1940 H   0  0  0  0  0
   14.3385   11.5238   -3.7140 H   0  0  0  0  0
   15.9111   11.9217   -4.4522 H   0  0  0  0  0
   14.2730   13.4603   -4.8533 H   0  0  0  0  0
   14.0548   11.5763   -1.3068 H   0  0  0  0  0
   17.0346   13.4149   -0.0791 H   0  0  0  0  0
   14.6492   15.3057    0.4941 H   0  0  0  0  0
   15.2672   14.9898   -1.1169 H   0  0  0  0  0
   17.5072   15.9076   -0.4039 H   0  0  0  0  0
   16.7780   16.3325    1.1600 H   0  0  0  0  0
   15.1328   17.7924   -0.0102 H   0  0  0  0  0
   15.8530   17.3617   -1.5646 H   0  0  0  0  0
   18.0581   18.3167   -0.7991 H   0  0  0  0  0
   17.3167   18.7654    0.7434 H   0  0  0  0  0
   16.4964   19.7269   -1.9093 H   0  0  0  0  0
   17.3651   20.5628   -0.8138 H   0  0  0  0  0
   15.3755   13.3744    2.2961 H   0  0  0  0  0
   19.2353   13.0969    3.1936 H   0  0  0  0  0
   19.0833   12.3451    0.2472 H   0  0  0  0  0
   19.0115   11.1388    1.5294 H   0  0  0  0  0
   21.1935   11.8718    2.4167 H   0  0  0  0  0
   21.2677   13.2006    1.2709 H   0  0  0  0  0
   21.3590   11.6257   -0.6318 H   0  0  0  0  0
   21.2310   10.2492    0.4406 H   0  0  0  0  0
   22.1977    9.4174    2.0705 H   0  0  0  0  0
   23.7198    9.1886    2.7123 H   0  0  0  0  0
   25.4527   11.2498    0.8006 H   0  0  0  0  0
   25.4701    9.6652    1.2490 H   0  0  0  0  0
   18.8468   14.6820    0.7319 H   0  0  0  0  0
   19.5812   16.8075    4.1528 H   0  0  0  0  0
   18.3588   14.1183    4.8483 H   0  0  0  0  0
   17.3889   15.5325    4.3926 H   0  0  0  0  0
   18.4672   15.5828    5.7976 H   0  0  0  0  0
   20.8047   14.2490    4.7301 H   0  0  0  0  0
   21.4513   17.6794    3.6099 H   0  0  0  0  0
   21.7925   16.7473    2.1272 H   0  0  0  0  0
   23.3247   18.6018    3.1729 H   0  0  0  0  0
   25.1422   15.5252    2.7755 H   0  0  0  0  0
   23.0493   14.8210    1.6075 H   0  0  0  0  0
   24.4585   15.5716   -1.0029 H   0  0  0  0  0
   23.0622   16.4427   -0.3204 H   0  0  0  0  0
   22.9176   14.7517   -0.8369 H   0  0  0  0  0
   23.9358   13.0493    0.6966 H   0  0  0  0  0
   26.1292   17.1440    0.6582 H   0  0  0  0  0
   28.9058   14.6580    2.0783 H   0  0  0  0  0
   26.3642   14.1260    3.7034 H   0  0  0  0  0
   27.4920   15.3855    4.1678 H   0  0  0  0  0
   29.8395   14.7887    4.8481 H   0  0  0  0  0
   31.2856   13.0607    5.8573 H   0  0  0  0  0
   30.5634   10.6886    5.8901 H   0  0  0  0  0
   28.3723   10.0447    4.9201 H   0  0  0  0  0
   26.9111   11.7573    3.9021 H   0  0  0  0  0
   26.3349   13.5545    1.0603 H   0  0  0  0  0
   29.8125   12.8260    2.0180 H   0  0  0  0  0
   30.0449   13.0250    0.2755 H   0  0  0  0  0
   30.1619   10.6123    1.9480 H   0  0  0  0  0
   30.5124   11.9256   -1.4628 H   0  0  0  0  0
   29.4095   10.5706   -1.7867 H   0  0  0  0  0
   32.3764   10.6829   -2.1406 H   0  0  0  0  0
   30.6154    7.5493   -4.0424 H   0  0  0  0  0
   29.1186    8.3017   -1.4743 H   0  0  0  0  0
   30.5400    7.2868   -1.4541 H   0  0  0  0  0
   30.5310    5.0412   -2.5129 H   0  0  0  0  0
   29.1480    3.0736   -3.0730 H   0  0  0  0  0
   26.6901    3.3017   -3.3133 H   0  0  0  0  0
   25.6107    5.5043   -2.9634 H   0  0  0  0  0
   26.9760    7.4845   -2.3866 H   0  0  0  0  0
   28.6920    9.6631   -3.4549 H   0  0  0  0  0
   28.5779    8.4262   -4.4983 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
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21149  1  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22150  1  0  0  0
 23 24  1  0  0  0
 23151  1  0  0  0
 23152  1  0  0  0
 24 25  1  0  0  0
 24153  1  0  0  0
 24154  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27155  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30156  1  0  0  0
 30157  1  0  0  0
 31 32  1  0  0  0
 31158  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
 34159  1  0  0  0
 35 36  1  0  0  0
 35160  1  0  0  0
 35161  1  0  0  0
 36 37  1  0  0  0
 36162  1  0  0  0
 36163  1  0  0  0
 37 38  1  0  0  0
 37164  1  0  0  0
 37165  1  0  0  0
 38 39  1  0  0  0
 38166  1  0  0  0
 38167  1  0  0  0
 39168  1  0  0  0
 39169  1  0  0  0
 40 41  1  0  0  0
 40170  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
 43171  1  0  0  0
 44 45  1  0  0  0
 44172  1  0  0  0
 44173  1  0  0  0
 45 46  1  0  0  0
 45174  1  0  0  0
 45175  1  0  0  0
 46 47  1  0  0  0
 46176  1  0  0  0
 46177  1  0  0  0
 47 48  2  0  0  0
 48 50  1  0  0  0
 48 49  1  0  0  0
 49178  1  0  0  0
 49179  1  0  0  0
 50180  1  0  0  0
 50181  1  0  0  0
 51 52  1  0  0  0
 51182  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
 54183  1  0  0  0
 55184  1  0  0  0
 55185  1  0  0  0
 55186  1  0  0  0
 56 57  1  0  0  0
 56187  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
 59188  1  0  0  0
 60 61  1  0  0  0
 60189  1  0  0  0
 60190  1  0  0  0
 61191  1  0  0  0
 62 63  1  0  0  0
 62192  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
 65193  1  0  0  0
 66 67  1  0  0  0
 66194  1  0  0  0
 66195  1  0  0  0
 67 68  1  0  0  0
 67196  1  0  0  0
 67197  1  0  0  0
 68 69  1  0  0  0
 68198  1  0  0  0
 68199  1  0  0  0
 69 70  1  0  0  0
 69200  1  0  0  0
 69201  1  0  0  0
 70202  1  0  0  0
 70203  1  0  0  0
 71 72  1  0  0  0
 71204  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
 74205  1  0  0  0
 75 76  1  0  0  0
 75206  1  0  0  0
 75207  1  0  0  0
 76 77  1  0  0  0
 76208  1  0  0  0
 76209  1  0  0  0
 77 78  1  0  0  0
 77210  1  0  0  0
 77211  1  0  0  0
 78 79  2  0  0  0
 79 81  1  0  0  0
 79 80  1  0  0  0
 80212  1  0  0  0
 80213  1  0  0  0
 81214  1  0  0  0
 81215  1  0  0  0
 82 83  1  0  0  0
 82216  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
 85217  1  0  0  0
 86218  1  0  0  0
 86219  1  0  0  0
 86220  1  0  0  0
 87 88  1  0  0  0
 87221  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 90 91  1  0  0  0
 90222  1  0  0  0
 90223  1  0  0  0
 91 92  1  0  0  0
 91224  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
 94225  1  0  0  0
 95 97  1  0  0  0
 95 96  1  0  0  0
 95226  1  0  0  0
 96227  1  0  0  0
 96228  1  0  0  0
 96229  1  0  0  0
 97230  1  0  0  0
 98 99  1  0  0  0
 98231  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101109  1  0  0  0
101102  1  0  0  0
101232  1  0  0  0
102103  1  0  0  0
102233  1  0  0  0
102234  1  0  0  0
103104  2  0  0  0
103108  1  0  0  0
104105  1  0  0  0
104235  1  0  0  0
105106  2  0  0  0
105236  1  0  0  0
106107  1  0  0  0
106237  1  0  0  0
107108  2  0  0  0
107238  1  0  0  0
108239  1  0  0  0
109110  1  0  0  0
109240  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112113  1  0  0  0
112241  1  0  0  0
112242  1  0  0  0
113114  1  0  0  0
113243  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116244  1  0  0  0
116245  1  0  0  0
117118  1  0  0  0
117246  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120128  1  0  0  0
120121  1  0  0  0
120247  1  0  0  0
121122  1  0  0  0
121248  1  0  0  0
121249  1  0  0  0
122123  2  0  0  0
122127  1  0  0  0
123124  1  0  0  0
123250  1  0  0  0
124125  2  0  0  0
124251  1  0  0  0
125126  1  0  0  0
125252  1  0  0  0
126127  2  0  0  0
126253  1  0  0  0
127254  1  0  0  0
128255  1  0  0  0
128256  1  0  0  0
M  END

>  <Chemical Name>
D07WQG

>  <PubChem CID>
44351779

>  <Formula>
C79H128N26O23

>  <Molecular Weight>
1810.052000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N)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)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N)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/C79H128N26O23/c1-41(2)33-54(73(124)94-44(5)67(118)102-56(36-62(113)114)74(125)97-49(64(83)115)27-28-61(111)112)103-71(122)50(23-13-15-29-80)100-70(121)53(26-18-32-89-79(86)87)99-66(117)43(4)95-76(127)57(40-106)104-72(123)51(24-14-16-30-81)101-69(120)52(25-17-31-88-78(84)85)98-65(116)42(3)93-59(109)39-92-77(128)63(45(6)107)105-75(126)55(35-47-21-11-8-12-22-47)96-60(110)38-90-58(108)37-91-68(119)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,106-107H,13-18,23-40,80-82H2,1-6H3,(H2,83,115)(H,90,108)(H,91,119)(H,92,128)(H,93,109)(H,94,124)(H,95,127)(H,96,110)(H,97,125)(H,98,116)(H,99,117)(H,100,121)(H,101,120)(H,102,118)(H,103,122)(H,104,123)(H,105,126)(H,111,112)(H,113,114)(H4,84,85,88)(H4,86,87,89)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

>  <InChI Key>
PUPSFQBPHILNGY-SMFNREODSA-N

