
 D0I8SJ

269275  0  0  0  0  0  0  0  0999 V2000
    4.8214   -7.0225  -22.7276 C   0  0  0  0  0
    3.5877   -6.2422  -23.2053 C   0  0  0  0  0
    2.7262   -7.1706  -24.0692 C   0  0  0  0  0
    2.8046   -5.6544  -21.9993 C   0  0  0  0  0
    3.6667   -4.6680  -21.1817 C   0  0  0  0  0
    4.0839   -4.9889  -20.0645 O   0  0  0  0  0
    4.1076   -3.4838  -21.6822 N   0  0  0  0  0
    3.8117   -2.7745  -22.9154 C   0  0  0  0  0
    2.7963   -1.6788  -22.6609 C   0  0  0  0  0
    1.6258   -1.8443  -22.3601 O   0  0  0  0  0
    3.3308   -0.4434  -22.7047 O   0  0  0  0  0
    1.5271   -5.0512  -22.3777 N   0  0  0  0  0
    0.2740   -5.1921  -21.8659 C   0  0  0  0  0
   -0.6203   -4.5624  -22.4450 O   0  0  0  0  0
   -0.1135   -6.1550  -20.7147 C   0  0  0  0  0
    0.1484   -7.6228  -21.0715 C   0  0  0  0  0
    0.6192   -8.2545  -19.7689 C   0  0  0  0  0
    1.3142   -7.1194  -19.0363 C   0  0  0  0  0
    0.5562   -5.9382  -19.4246 N   0  0  0  0  0
    0.2230   -5.0609  -18.4077 C   0  0  0  0  0
    0.9662   -4.9348  -17.4248 O   0  0  0  0  0
   -1.1665   -4.3762  -18.3406 C   0  0  0  0  0
   -1.4761   -3.3252  -19.4058 C   0  0  0  0  0
   -2.6620   -2.4516  -18.9617 C   0  0  0  0  0
   -3.0777   -1.4370  -20.0270 C   0  0  0  0  0
   -4.3252   -0.6709  -19.5811 C   0  0  0  0  0
   -4.7342    0.2839  -20.6022 N   0  0  0  0  0
   -2.1980   -5.4189  -18.2900 N   0  0  0  0  0
   -2.5110   -6.2571  -17.2644 C   0  0  0  0  0
   -3.2708   -7.1980  -17.5035 O   0  0  0  0  0
   -2.0544   -5.9534  -15.8363 C   0  0  0  0  0
   -3.1858   -5.3669  -15.1320 N   0  0  0  0  0
   -4.1645   -5.9640  -14.3965 C   0  0  0  0  0
   -5.2180   -5.3349  -14.2536 O   0  0  0  0  0
   -3.9874   -7.3414  -13.7271 C   0  0  0  0  0
   -3.9626   -8.4967  -14.7347 C   0  0  0  0  0
   -4.4310   -9.7812  -14.1169 C   0  0  0  0  0
   -3.6391  -10.7855  -13.5965 C   0  0  0  0  0
   -4.4606  -11.7625  -13.1002 N   0  0  0  0  0
   -5.7789  -11.4232  -13.2944 C   0  0  0  0  0
   -6.9465  -12.1091  -12.9398 C   0  0  0  0  0
   -8.1697  -11.5089  -13.2498 C   0  0  0  0  0
   -8.2191  -10.2710  -13.8856 C   0  0  0  0  0
   -7.0410   -9.5984  -14.2315 C   0  0  0  0  0
   -5.7938  -10.1839  -13.9311 C   0  0  0  0  0
   -2.8084   -7.3014  -12.8520 N   0  0  0  0  0
   -2.7354   -6.9751  -11.5329 C   0  0  0  0  0
   -1.6466   -6.5635  -11.1171 O   0  0  0  0  0
   -3.9314   -7.0903  -10.5642 C   0  0  0  0  0
   -4.9667   -5.9714  -10.7675 C   0  0  0  0  0
   -5.9814   -5.9338   -9.6236 C   0  0  0  0  0
   -7.0902   -4.9013   -9.8416 C   0  0  0  0  0
   -8.2778   -5.3067   -9.0786 N   0  0  0  0  0
   -8.3194   -5.0693   -7.8199 C   0  0  0  0  0
   -7.4294   -4.4344   -7.0292 N   0  0  0  0  0
   -9.3517   -5.5139   -7.0718 N   0  0  0  0  0
   -4.5303   -8.4284  -10.6056 N   0  0  0  0  0
   -4.2508   -9.5591   -9.9032 C   0  0  0  0  0
   -4.8640  -10.5875  -10.2105 O   0  0  0  0  0
   -3.1518   -9.6567   -8.8277 C   0  0  0  0  0
   -1.7772   -9.7931   -9.4998 C   0  0  0  0  0
   -0.7361  -10.3320   -8.5443 C   0  0  0  0  0
   -0.6674  -11.7059   -8.2734 C   0  0  0  0  0
    0.2668  -12.1998   -7.3622 C   0  0  0  0  0
    1.1375  -11.3269   -6.7128 C   0  0  0  0  0
    1.0775   -9.9598   -6.9760 C   0  0  0  0  0
    0.1459   -9.4630   -7.8883 C   0  0  0  0  0
   -3.1806   -8.5831   -7.8351 N   0  0  0  0  0
   -3.9490   -8.4853   -6.7143 C   0  0  0  0  0
   -3.8100   -7.4862   -6.0034 O   0  0  0  0  0
   -4.9096   -9.6280   -6.3251 C   0  0  0  0  0
   -4.1170  -10.6870   -5.5471 C   0  0  0  0  0
   -4.7123  -12.0555   -5.6096 C   0  0  0  0  0
   -4.1632  -13.2384   -5.1595 C   0  0  0  0  0
   -5.0929  -14.2015   -5.4363 N   0  0  0  0  0
   -6.1498  -13.5874   -6.0418 C   0  0  0  0  0
   -5.9473  -12.2942   -6.1704 N   0  0  0  0  0
   -5.9554   -9.0082   -5.4983 N   0  0  0  0  0
   -7.2418   -8.7046   -5.8036 C   0  0  0  0  0
   -7.7764   -7.7916   -5.1596 O   0  0  0  0  0
   -8.0944   -9.5098   -6.8082 C   0  0  0  0  0
   -7.5821   -9.5863   -8.2501 C   0  0  0  0  0
   -8.7058   -9.6432   -9.2904 C   0  0  0  0  0
   -9.4038   -8.3161   -9.3723 C   0  0  0  0  0
  -10.2212   -7.9100   -8.5585 O   0  0  0  0  0
   -8.9099   -7.5430  -10.3508 O   0  0  0  0  0
   -8.3905  -10.8402   -6.2957 N   0  0  0  0  0
   -9.5008  -11.3430   -5.6940 C   0  0  0  0  0
   -9.4370  -12.4850   -5.2237 O   0  0  0  0  0
  -10.7916  -10.5135   -5.4859 C   0  0  0  0  0
  -10.5762   -9.4639   -4.3731 C   0  0  0  0  0
  -11.7163   -9.4995   -3.3528 C   0  0  0  0  0
  -11.5367   -8.2485   -2.0415 S   0  0  0  0  0
  -10.1302   -8.9456   -1.1403 C   0  0  0  0  0
  -11.3673   -9.9424   -6.7203 N   0  0  0  0  0
  -12.6740   -9.5255   -6.7131 C   0  0  0  0  0
  -12.9196   -8.3435   -6.4784 O   0  0  0  0  0
  -13.7455  -10.5117   -7.2124 C   0  0  0  0  0
  -13.7878  -11.8153   -6.4187 C   0  0  0  0  0
  -14.8549  -12.6447   -6.8792 O   0  0  0  0  0
  -15.0557   -9.8367   -7.1249 N   0  0  0  0  0
  -15.6380   -8.9979   -8.0287 C   0  0  0  0  0
  -16.4681   -8.1943   -7.5931 O   0  0  0  0  0
  -15.3005   -9.0179   -9.5349 C   0  0  0  0  0
  -13.9694   -8.2788   -9.7742 C   0  0  0  0  0
  -13.9125   -7.5705  -11.1100 C   0  0  0  0  0
  -13.8845   -6.1680  -11.1533 C   0  0  0  0  0
  -13.8216   -5.4972  -12.3751 C   0  0  0  0  0
  -13.7868   -6.2236  -13.5574 C   0  0  0  0  0
  -13.8121   -7.6142  -13.5387 C   0  0  0  0  0
  -13.8721   -8.2871  -12.3148 C   0  0  0  0  0
  -13.7236   -5.5276  -14.7278 O   0  0  0  0  0
  -15.2879  -10.3900  -10.0592 N   0  0  0  0  0
  -16.2806  -11.2393  -10.4289 C   0  0  0  0  0
  -15.9076  -12.3488  -10.8305 O   0  0  0  0  0
  -17.7682  -10.8549  -10.5250 C   0  0  0  0  0
  -18.3342  -10.0397   -9.3545 C   0  0  0  0  0
  -19.7476  -10.2189   -9.2579 O   0  0  0  0  0
  -18.0079  -10.2356  -11.8418 N   0  0  0  0  0
  -19.2921   -9.9973  -12.2583 C   0  0  0  0  0
  -19.6370   -8.8128  -12.3078 O   0  0  0  0  0
  -20.1478  -11.1333  -12.9020 C   0  0  0  0  0
  -20.0562  -12.5411  -12.3351 C   0  0  0  0  0
  -21.0435  -12.5533  -11.1721 C   0  0  0  0  0
  -22.0546  -11.4595  -11.5020 C   0  0  0  0  0
  -21.5676  -10.8234  -12.7157 N   0  0  0  0  0
  -22.3898   -9.9490  -13.3968 C   0  0  0  0  0
  -23.4682   -9.6049  -12.8924 O   0  0  0  0  0
  -22.1379   -9.6213  -14.8910 C   0  0  0  0  0
  -20.7906   -9.0489  -15.2873 C   0  0  0  0  0
  -20.9229   -8.2181  -16.5282 C   0  0  0  0  0
  -20.6219   -8.5655  -17.6606 O   0  0  0  0  0
  -21.4060   -6.9867  -16.2866 O   0  0  0  0  0
  -22.4570  -10.8651  -15.6113 N   0  0  0  0  0
  -23.6509  -11.2033  -16.1856 C   0  0  0  0  0
  -23.9030  -12.4046  -16.3187 O   0  0  0  0  0
  -24.6541  -10.1324  -16.6618 C   0  0  0  0  0
  -25.4786   -9.5849  -15.4976 C   0  0  0  0  0
  -26.9353   -9.5508  -15.8804 C   0  0  0  0  0
  -27.4199   -8.6850  -16.6012 O   0  0  0  0  0
  -27.6892  -10.5905  -15.4273 N   0  0  0  0  0
  -23.9588   -9.0598  -17.4113 N   0  0  0  0  0
    5.5279   -6.3716  -22.2034 H   0  0  0  0  0
    5.3548   -7.4653  -23.5758 H   0  0  0  0  0
    4.5380   -7.8343  -22.0484 H   0  0  0  0  0
    3.9441   -5.4397  -23.8571 H   0  0  0  0  0
    2.3907   -8.0455  -23.5040 H   0  0  0  0  0
    3.2998   -7.5359  -24.9284 H   0  0  0  0  0
    1.8466   -6.6529  -24.4634 H   0  0  0  0  0
    2.5867   -6.4837  -21.3323 H   0  0  0  0  0
    4.6497   -2.9721  -20.9942 H   0  0  0  0  0
    3.4192   -3.4306  -23.6913 H   0  0  0  0  0
    4.7479   -2.3402  -23.2799 H   0  0  0  0  0
    2.5911    0.1496  -22.4508 H   0  0  0  0  0
    1.5341   -4.3204  -23.0787 H   0  0  0  0  0
   -1.1879   -6.0355  -20.5672 H   0  0  0  0  0
    0.9029   -7.7430  -21.8492 H   0  0  0  0  0
   -0.7590   -8.1099  -21.4451 H   0  0  0  0  0
   -0.2528   -8.5874  -19.1923 H   0  0  0  0  0
    1.2714   -9.1179  -19.9255 H   0  0  0  0  0
    1.3039   -7.2869  -17.9542 H   0  0  0  0  0
    2.3525   -7.0005  -19.3506 H   0  0  0  0  0
   -1.1844   -3.8612  -17.3722 H   0  0  0  0  0
   -1.7370   -3.7989  -20.3542 H   0  0  0  0  0
   -0.5971   -2.6943  -19.5808 H   0  0  0  0  0
   -2.4003   -1.9210  -18.0376 H   0  0  0  0  0
   -3.5212   -3.0925  -18.7277 H   0  0  0  0  0
   -3.2824   -1.9578  -20.9706 H   0  0  0  0  0
   -2.2515   -0.7397  -20.2115 H   0  0  0  0  0
   -4.1304   -0.1398  -18.6427 H   0  0  0  0  0
   -5.1492   -1.3701  -19.4004 H   0  0  0  0  0
   -4.0021    0.9791  -20.7387 H   0  0  0  0  0
   -5.5568    0.7926  -20.2797 H   0  0  0  0  0
   -2.6205   -5.7118  -19.1628 H   0  0  0  0  0
   -1.2343   -5.2383  -15.7974 H   0  0  0  0  0
   -1.7164   -6.8794  -15.3732 H   0  0  0  0  0
   -3.5088   -4.4767  -15.4953 H   0  0  0  0  0
   -4.8703   -7.4669  -13.0993 H   0  0  0  0  0
   -2.9573   -8.6513  -15.1407 H   0  0  0  0  0
   -4.6192   -8.2688  -15.5827 H   0  0  0  0  0
   -2.5644  -10.8828  -13.5225 H   0  0  0  0  0
   -4.1549  -12.6004  -12.6262 H   0  0  0  0  0
   -6.9084  -13.0684  -12.4345 H   0  0  0  0  0
   -9.0950  -12.0165  -12.9879 H   0  0  0  0  0
   -9.1806   -9.8185  -14.1155 H   0  0  0  0  0
   -7.0968   -8.6330  -14.7266 H   0  0  0  0  0
   -1.9206   -7.1277  -13.3040 H   0  0  0  0  0
   -3.5033   -6.9461   -9.5722 H   0  0  0  0  0
   -5.5161   -6.1079  -11.7011 H   0  0  0  0  0
   -4.4578   -5.0025  -10.8386 H   0  0  0  0  0
   -5.4693   -5.7353   -8.6748 H   0  0  0  0  0
   -6.4340   -6.9237   -9.5292 H   0  0  0  0  0
   -7.3808   -4.8804  -10.8983 H   0  0  0  0  0
   -6.7542   -3.8872   -9.5990 H   0  0  0  0  0
   -6.7705   -3.8321   -7.5018 H   0  0  0  0  0
   -7.8670   -3.9637   -6.2452 H   0  0  0  0  0
   -9.9527   -6.1595   -7.5849 H   0  0  0  0  0
   -9.0492   -5.9484   -6.2020 H   0  0  0  0  0
   -5.2231   -8.6083  -11.3271 H   0  0  0  0  0
   -3.3689  -10.5861   -8.2882 H   0  0  0  0  0
   -1.4371   -8.8303   -9.8924 H   0  0  0  0  0
   -1.8367  -10.4638  -10.3671 H   0  0  0  0  0
   -1.3418  -12.4008   -8.7694 H   0  0  0  0  0
    0.3172  -13.2664   -7.1594 H   0  0  0  0  0
    1.8659  -11.7114   -6.0036 H   0  0  0  0  0
    1.7578   -9.2787   -6.4707 H   0  0  0  0  0
    0.1152   -8.3925   -8.0811 H   0  0  0  0  0
   -2.5464   -7.8006   -7.9516 H   0  0  0  0  0
   -5.3419  -10.0342   -7.2324 H   0  0  0  0  0
   -4.0258  -10.3920   -4.4935 H   0  0  0  0  0
   -3.0921  -10.7573   -5.9333 H   0  0  0  0  0
   -3.2248  -13.4673   -4.6738 H   0  0  0  0  0
   -5.0236  -15.1878   -5.2248 H   0  0  0  0  0
   -7.0363  -14.1260   -6.3536 H   0  0  0  0  0
   -5.5886   -8.3358   -4.8283 H   0  0  0  0  0
   -9.0166   -8.9426   -6.8070 H   0  0  0  0  0
   -6.9815  -10.4919   -8.3892 H   0  0  0  0  0
   -6.9388   -8.7271   -8.4562 H   0  0  0  0  0
   -9.4427  -10.4189   -9.0583 H   0  0  0  0  0
   -8.2925   -9.8875  -10.2758 H   0  0  0  0  0
   -9.0677   -6.6045  -10.0617 H   0  0  0  0  0
   -7.5832  -11.4664   -6.2253 H   0  0  0  0  0
  -11.5252  -11.2427   -5.1244 H   0  0  0  0  0
  -10.4914   -8.4590   -4.8039 H   0  0  0  0  0
   -9.6336   -9.6717   -3.8540 H   0  0  0  0  0
  -11.7933  -10.4878   -2.8864 H   0  0  0  0  0
  -12.6720   -9.3050   -3.8491 H   0  0  0  0  0
   -9.9884   -8.3827   -0.2137 H   0  0  0  0  0
   -9.2142   -8.8676   -1.7303 H   0  0  0  0  0
  -10.3189   -9.9910   -0.8824 H   0  0  0  0  0
  -10.8457   -9.1063   -6.9725 H   0  0  0  0  0
  -13.5255  -10.7330   -8.2564 H   0  0  0  0  0
  -13.9411  -11.6300   -5.3502 H   0  0  0  0  0
  -12.8609  -12.3829   -6.5398 H   0  0  0  0  0
  -15.6552  -12.0889   -6.9097 H   0  0  0  0  0
  -15.3145   -9.5386   -6.1879 H   0  0  0  0  0
  -16.1113   -8.4883  -10.0464 H   0  0  0  0  0
  -13.1132   -8.9621   -9.7173 H   0  0  0  0  0
  -13.8107   -7.5353   -8.9825 H   0  0  0  0  0
  -13.9035   -5.5826  -10.2356 H   0  0  0  0  0
  -13.7953   -4.4114  -12.4020 H   0  0  0  0  0
  -13.7808   -8.1876  -14.4597 H   0  0  0  0  0
  -13.8792   -9.3743  -12.3153 H   0  0  0  0  0
  -13.6944   -6.1589  -15.4647 H   0  0  0  0  0
  -14.3881  -10.8503  -10.1329 H   0  0  0  0  0
  -18.3018  -11.8062  -10.5059 H   0  0  0  0  0
  -18.1555   -8.9703   -9.4885 H   0  0  0  0  0
  -17.9101  -10.3771   -8.4058 H   0  0  0  0  0
  -20.0897   -9.4801   -8.7202 H   0  0  0  0  0
  -17.5237   -9.3446  -11.8710 H   0  0  0  0  0
  -19.8909  -11.1602  -13.9606 H   0  0  0  0  0
  -19.0523  -12.8725  -12.0683 H   0  0  0  0  0
  -20.4190  -13.2494  -13.0930 H   0  0  0  0  0
  -21.5263  -13.5309  -11.0689 H   0  0  0  0  0
  -20.5466  -12.3486  -10.2217 H   0  0  0  0  0
  -23.0546  -11.8708  -11.6767 H   0  0  0  0  0
  -22.1194  -10.7121  -10.7044 H   0  0  0  0  0
  -22.8964   -8.8699  -15.1219 H   0  0  0  0  0
  -20.0435   -9.8182  -15.5027 H   0  0  0  0  0
  -20.3803   -8.3956  -14.5153 H   0  0  0  0  0
  -21.5011   -6.5857  -17.1754 H   0  0  0  0  0
  -21.9502  -11.6920  -15.3209 H   0  0  0  0  0
  -25.3038  -10.6421  -17.3859 H   0  0  0  0  0
  -25.1862   -8.5676  -15.2117 H   0  0  0  0  0
  -25.3653  -10.2050  -14.6010 H   0  0  0  0  0
  -27.3424  -11.2814  -14.7755 H   0  0  0  0  0
  -28.6766  -10.5852  -15.6475 H   0  0  0  0  0
  -23.4541   -9.4835  -18.1928 H   0  0  0  0  0
  -24.6711   -8.4569  -17.8292 H   0  0  0  0  0
  1  2  1  0  0  0
  1143  1  0  0  0
  1144  1  0  0  0
  1145  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2146  1  0  0  0
  3147  1  0  0  0
  3148  1  0  0  0
  3149  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4150  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7151  1  0  0  0
  8  9  1  0  0  0
  8152  1  0  0  0
  8153  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11154  1  0  0  0
 12 13  1  0  0  0
 12155  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15156  1  0  0  0
 16 17  1  0  0  0
 16157  1  0  0  0
 16158  1  0  0  0
 17 18  1  0  0  0
 17159  1  0  0  0
 17160  1  0  0  0
 18 19  1  0  0  0
 18161  1  0  0  0
 18162  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 28  1  0  0  0
 22 23  1  0  0  0
 22163  1  0  0  0
 23 24  1  0  0  0
 23164  1  0  0  0
 23165  1  0  0  0
 24 25  1  0  0  0
 24166  1  0  0  0
 24167  1  0  0  0
 25 26  1  0  0  0
 25168  1  0  0  0
 25169  1  0  0  0
 26 27  1  0  0  0
 26170  1  0  0  0
 26171  1  0  0  0
 27172  1  0  0  0
 27173  1  0  0  0
 28 29  1  0  0  0
 28174  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31175  1  0  0  0
 31176  1  0  0  0
 32 33  1  0  0  0
 32177  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 46  1  0  0  0
 35 36  1  0  0  0
 35178  1  0  0  0
 36 37  1  0  0  0
 36179  1  0  0  0
 36180  1  0  0  0
 37 45  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38181  1  0  0  0
 39 40  1  0  0  0
 39182  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41183  1  0  0  0
 42 43  2  0  0  0
 42184  1  0  0  0
 43 44  1  0  0  0
 43185  1  0  0  0
 44 45  2  0  0  0
 44186  1  0  0  0
 46 47  1  0  0  0
 46187  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 57  1  0  0  0
 49 50  1  0  0  0
 49188  1  0  0  0
 50 51  1  0  0  0
 50189  1  0  0  0
 50190  1  0  0  0
 51 52  1  0  0  0
 51191  1  0  0  0
 51192  1  0  0  0
 52 53  1  0  0  0
 52193  1  0  0  0
 52194  1  0  0  0
 53 54  2  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
 55195  1  0  0  0
 55196  1  0  0  0
 56197  1  0  0  0
 56198  1  0  0  0
 57 58  1  0  0  0
 57199  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 68  1  0  0  0
 60 61  1  0  0  0
 60200  1  0  0  0
 61 62  1  0  0  0
 61201  1  0  0  0
 61202  1  0  0  0
 62 63  2  0  0  0
 62 67  1  0  0  0
 63 64  1  0  0  0
 63203  1  0  0  0
 64 65  2  0  0  0
 64204  1  0  0  0
 65 66  1  0  0  0
 65205  1  0  0  0
 66 67  2  0  0  0
 66206  1  0  0  0
 67207  1  0  0  0
 68 69  1  0  0  0
 68208  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71 78  1  0  0  0
 71 72  1  0  0  0
 71209  1  0  0  0
 72 73  1  0  0  0
 72210  1  0  0  0
 72211  1  0  0  0
 73 74  2  0  0  0
 73 77  1  0  0  0
 74 75  1  0  0  0
 74212  1  0  0  0
 75 76  1  0  0  0
 75213  1  0  0  0
 76 77  2  0  0  0
 76214  1  0  0  0
 78 79  1  0  0  0
 78215  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81 87  1  0  0  0
 81 82  1  0  0  0
 81216  1  0  0  0
 82 83  1  0  0  0
 82217  1  0  0  0
 82218  1  0  0  0
 83 84  1  0  0  0
 83219  1  0  0  0
 83220  1  0  0  0
 84 86  1  0  0  0
 84 85  2  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 95  1  0  0  0
 90 91  1  0  0  0
 90223  1  0  0  0
 91 92  1  0  0  0
 91224  1  0  0  0
 91225  1  0  0  0
 92 93  1  0  0  0
 92226  1  0  0  0
 92227  1  0  0  0
 93 94  1  0  0  0
 94228  1  0  0  0
 94229  1  0  0  0
 94230  1  0  0  0
 95 96  1  0  0  0
 95231  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
 98232  1  0  0  0
 99100  1  0  0  0
 99233  1  0  0  0
 99234  1  0  0  0
100235  1  0  0  0
101102  1  0  0  0
101236  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104113  1  0  0  0
104105  1  0  0  0
104237  1  0  0  0
105106  1  0  0  0
105238  1  0  0  0
105239  1  0  0  0
106107  2  0  0  0
106111  1  0  0  0
107108  1  0  0  0
107240  1  0  0  0
108109  2  0  0  0
108241  1  0  0  0
109110  1  0  0  0
109112  1  0  0  0
110111  2  0  0  0
110242  1  0  0  0
111243  1  0  0  0
112244  1  0  0  0
113114  1  0  0  0
113245  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116119  1  0  0  0
116117  1  0  0  0
116246  1  0  0  0
117118  1  0  0  0
117247  1  0  0  0
117248  1  0  0  0
118249  1  0  0  0
119120  1  0  0  0
119250  1  0  0  0
120122  1  0  0  0
120121  2  0  0  0
122126  1  0  0  0
122123  1  0  0  0
122251  1  0  0  0
123124  1  0  0  0
123252  1  0  0  0
123253  1  0  0  0
124125  1  0  0  0
124254  1  0  0  0
124255  1  0  0  0
125126  1  0  0  0
125256  1  0  0  0
125257  1  0  0  0
126127  1  0  0  0
127129  1  0  0  0
127128  2  0  0  0
129134  1  0  0  0
129130  1  0  0  0
129258  1  0  0  0
130131  1  0  0  0
130259  1  0  0  0
130260  1  0  0  0
131133  1  0  0  0
131132  2  0  0  0
133261  1  0  0  0
134135  1  0  0  0
134262  1  0  0  0
135137  1  0  0  0
135136  2  0  0  0
137142  1  0  0  0
137138  1  0  0  0
137263  1  0  0  0
138139  1  0  0  0
138264  1  0  0  0
138265  1  0  0  0
139141  1  0  0  0
139140  2  0  0  0
141266  1  0  0  0
141267  1  0  0  0
142268  1  0  0  0
142269  1  0  0  0
M  END

>  <Chemical Name>
D0I8SJ

>  <PubChem CID>
44400194

>  <Formula>
C90H127N25O26S

>  <Molecular Weight>
2007.215000

>  <IUPAC Name>
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-10.1

>  <Hydrogen Bond Donors>
27

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C7CCCN7C(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1

>  <InChI Key>
BUVGQEXSQXRZQG-LBQSHGEUSA-N

