
 BDBM50382995

413417  0  0  0  0  0  0  0  0999 V2000
    5.3782    7.0922    8.2654 C   0  0  0  0  0
    6.1659    5.9250    7.6840 C   0  0  0  0  0
    6.6976    6.1716    6.2534 C   0  0  0  0  0
    7.6164    7.4047    6.2176 C   0  0  0  0  0
    7.4532    4.9354    5.6886 C   0  0  0  0  0
    6.7705    3.5828    5.9868 C   0  0  0  0  0
    7.1117    2.9399    6.9906 O   0  0  0  0  0
    5.7027    3.0703    5.3348 N   0  0  0  0  0
    4.8734    3.4050    4.1736 C   0  0  0  0  0
    4.2815    4.8178    4.1737 C   0  0  0  0  0
    3.0434    4.9019    3.2704 C   0  0  0  0  0
    2.3479    6.2569    3.3692 C   0  0  0  0  0
    1.2533    6.3121    2.4059 N   0  0  0  0  0
    0.0942    5.8804    2.7254 C   0  0  0  0  0
   -0.3465    5.3174    3.8714 N   0  0  0  0  0
   -0.9184    5.9578    1.8353 N   0  0  0  0  0
    5.5841    3.0308    2.8575 C   0  0  0  0  0
    6.0840    3.8869    2.1139 O   0  0  0  0  0
    5.7277    1.7258    2.4656 N   0  0  0  0  0
    4.8317    0.5765    2.7001 C   0  0  0  0  0
    4.7255    0.0964    4.1369 C   0  0  0  0  0
    3.4788    0.9515    2.0769 C   0  0  0  0  0
    2.6666    1.6667    2.6704 O   0  0  0  0  0
    3.2989    0.8053    0.7248 N   0  0  0  0  0
    3.1173   -0.5011    0.0419 C   0  0  0  0  0
    4.3443   -1.4190    0.0790 C   0  0  0  0  0
    4.3069   -2.7657   -1.1479 S   0  0  0  0  0
    1.8912   -1.2032    0.6532 C   0  0  0  0  0
    1.8906   -1.4877    1.8577 O   0  0  0  0  0
    0.7861   -1.5442   -0.0548 N   0  0  0  0  0
    0.2711   -1.2646   -1.4068 C   0  0  0  0  0
   -0.4025    0.1219   -1.6148 C   0  0  0  0  0
    0.4845    1.3204   -1.3042 C   0  0  0  0  0
   -1.0160    0.2226   -3.0324 C   0  0  0  0  0
   -1.9774    1.3909   -3.2116 C   0  0  0  0  0
    1.2108   -1.7250   -2.5417 C   0  0  0  0  0
    2.1486   -1.0245   -2.9347 O   0  0  0  0  0
    1.0924   -2.9550   -3.1139 N   0  0  0  0  0
    0.1628   -4.0787   -2.8896 C   0  0  0  0  0
    0.2824   -4.6845   -1.4811 C   0  0  0  0  0
   -0.2327   -6.1056   -1.4317 C   0  0  0  0  0
    0.5971   -7.1730   -1.8015 C   0  0  0  0  0
    0.1110   -8.4811   -1.7952 C   0  0  0  0  0
   -1.2071   -8.7349   -1.4216 C   0  0  0  0  0
   -2.0406   -7.6809   -1.0533 C   0  0  0  0  0
   -1.5569   -6.3720   -1.0585 C   0  0  0  0  0
   -1.2765   -3.6581   -3.2454 C   0  0  0  0  0
   -2.1024   -3.3629   -2.3749 O   0  0  0  0  0
   -1.6804   -3.4664   -4.5280 N   0  0  0  0  0
   -1.1435   -3.9053   -5.8290 C   0  0  0  0  0
    0.2125   -3.2833   -6.2491 C   0  0  0  0  0
    1.3886   -4.2307   -6.4453 C   0  0  0  0  0
    0.0244   -2.6018   -7.5044 O   0  0  0  0  0
   -1.2627   -5.4402   -5.9152 C   0  0  0  0  0
   -0.4569   -6.1843   -5.3500 O   0  0  0  0  0
   -2.3302   -6.0380   -6.5180 N   0  0  0  0  0
   -3.5614   -5.4766   -7.1097 C   0  0  0  0  0
   -4.4488   -4.7532   -6.0872 C   0  0  0  0  0
   -6.2009   -4.6939   -6.5898 S   0  0  0  0  0
   -3.2093   -4.5985   -8.3293 C   0  0  0  0  0
   -3.5647   -3.4227   -8.4224 O   0  0  0  0  0
   -2.4578   -5.1336   -9.3443 N   0  0  0  0  0
   -2.5204   -6.5294   -9.7558 C   0  0  0  0  0
   -3.8009   -6.6655  -10.5781 C   0  0  0  0  0
   -4.9082   -6.6241  -10.0359 O   0  0  0  0  0
   -3.7466   -6.6434  -11.9414 N   0  0  0  0  0
   -2.6420   -7.1173  -12.7634 C   0  0  0  0  0
   -2.7553   -8.6366  -12.7877 C   0  0  0  0  0
   -2.3997   -9.3025  -11.8095 O   0  0  0  0  0
   -3.4089   -9.2822  -13.7926 N   0  0  0  0  0
   -3.6764   -8.8716  -15.1804 C   0  0  0  0  0
   -4.4542   -7.5655  -15.4010 C   0  0  0  0  0
   -5.6118   -7.7757  -16.2161 O   0  0  0  0  0
   -2.3208   -8.8609  -15.9036 C   0  0  0  0  0
   -1.4636   -8.0170  -15.6175 O   0  0  0  0  0
   -1.9583   -9.8443  -16.7774 N   0  0  0  0  0
   -2.7483  -10.8823  -17.4679 C   0  0  0  0  0
   -3.5308  -11.8072  -16.5220 C   0  0  0  0  0
   -3.6288  -13.2408  -17.0477 C   0  0  0  0  0
   -4.3302  -14.1500  -16.0392 C   0  0  0  0  0
   -4.4669  -15.4906  -16.5933 N   0  0  0  0  0
   -3.5142  -16.3331  -16.4812 C   0  0  0  0  0
   -2.2960  -16.2137  -15.9096 N   0  0  0  0  0
   -3.6520  -17.5682  -17.0084 N   0  0  0  0  0
   -3.6337  -10.1335  -18.4813 C   0  0  0  0  0
   -4.5964   -9.4584  -18.0941 O   0  0  0  0  0
   -3.3126  -10.0343  -19.7987 N   0  0  0  0  0
   -2.2746  -10.6576  -20.6415 C   0  0  0  0  0
   -0.8255  -10.3900  -20.2143 C   0  0  0  0  0
    0.1753  -10.8693  -21.2222 C   0  0  0  0  0
    0.7440  -12.1286  -21.2613 C   0  0  0  0  0
    1.5934  -12.1852  -22.3323 N   0  0  0  0  0
    1.5989  -10.9815  -22.9959 C   0  0  0  0  0
    2.3125  -10.5869  -24.1334 C   0  0  0  0  0
    2.1278   -9.2802  -24.5922 C   0  0  0  0  0
    1.2629   -8.4065  -23.9382 C   0  0  0  0  0
    0.5537   -8.8186  -22.8036 C   0  0  0  0  0
    0.7224  -10.1320  -22.3195 C   0  0  0  0  0
   -2.5643  -12.1466  -20.8008 C   0  0  0  0  0
   -2.4251  -13.0041  -19.9433 O   0  0  0  0  0
   -3.1259  -12.4519  -21.9877 O   0  0  0  0  0
    7.7926    5.1010    4.2753 N   0  0  0  0  0
    8.9745    4.6120    3.7609 C   0  0  0  0  0
    9.7697    3.9444    4.4196 O   0  0  0  0  0
    9.2810    5.0232    2.3064 C   0  0  0  0  0
    9.7950    6.4703    2.2816 C   0  0  0  0  0
    8.4481    7.6499    1.9309 S   0  0  0  0  0
   10.2930    4.0908    1.7869 N   0  0  0  0  0
   10.4455    3.4972    0.5714 C   0  0  0  0  0
   11.3297    2.6444    0.4545 O   0  0  0  0  0
    9.4612    3.7445   -0.6000 C   0  0  0  0  0
    8.1779    2.9452   -0.3229 C   0  0  0  0  0
    7.0530    3.1063   -1.3393 C   0  0  0  0  0
    6.4897    4.4995   -1.4490 C   0  0  0  0  0
    6.4163    5.1031   -2.5110 O   0  0  0  0  0
    6.0563    5.0332   -0.2904 O   0  0  0  0  0
    9.2370    5.1699   -0.8113 N   0  0  0  0  0
    9.9519    6.0462   -1.5747 C   0  0  0  0  0
    9.9047    7.2354   -1.2456 O   0  0  0  0  0
   10.8453    5.5918   -2.7520 C   0  0  0  0  0
   12.1933    5.0642   -2.2439 C   0  0  0  0  0
   13.1970    4.8362   -3.3785 C   0  0  0  0  0
   14.5055    4.2464   -2.8549 C   0  0  0  0  0
   15.3390    3.8575   -3.9853 N   0  0  0  0  0
   16.2786    4.6181   -4.3935 C   0  0  0  0  0
   16.6689    5.8377   -3.9659 N   0  0  0  0  0
   17.0621    4.2191   -5.4182 N   0  0  0  0  0
   10.1535    4.6133   -3.5901 N   0  0  0  0  0
    9.1522    4.8503   -4.4893 C   0  0  0  0  0
    8.6930    3.8934   -5.1195 O   0  0  0  0  0
    8.6136    6.2790   -4.6541 C   0  0  0  0  0
    7.6030    6.2752   -5.7024 N   0  0  0  0  0
    7.8329    6.8466   -6.9323 C   0  0  0  0  0
    8.7829    7.5960   -7.1535 O   0  0  0  0  0
    6.7747    6.5177   -8.0082 C   0  0  0  0  0
    5.4661    7.2450   -7.6444 C   0  0  0  0  0
    4.0536    6.7628   -8.6934 S   0  0  0  0  0
    7.3282    6.9432   -9.3118 N   0  0  0  0  0
    6.8503    6.5971  -10.5413 C   0  0  0  0  0
    6.5148    7.5256  -11.2866 O   0  0  0  0  0
    7.0040    5.1439  -11.0820 C   0  0  0  0  0
    6.8079    4.0051  -10.0722 C   0  0  0  0  0
    6.9221    2.5757  -10.6533 C   0  0  0  0  0
    8.2799    2.3138  -11.3068 C   0  0  0  0  0
    6.6753    1.5490   -9.5440 C   0  0  0  0  0
    6.0879    4.9674  -12.2132 N   0  0  0  0  0
    6.1305    5.3271  -13.5172 C   0  0  0  0  0
    5.1842    4.8968  -14.1958 O   0  0  0  0  0
    7.1589    6.3105  -14.1608 C   0  0  0  0  0
    8.5995    6.3026  -13.6443 C   0  0  0  0  0
    9.5080    7.2695  -14.4184 C   0  0  0  0  0
   10.8882    7.3733  -13.7722 C   0  0  0  0  0
   11.7090    8.3223  -14.5146 N   0  0  0  0  0
   11.6743    9.5666  -14.2296 C   0  0  0  0  0
   10.9539   10.2378  -13.3045 N   0  0  0  0  0
   12.4371   10.4333  -14.9296 N   0  0  0  0  0
    7.1837    5.9694  -15.5957 N   0  0  0  0  0
    6.3767    6.3044  -16.6281 C   0  0  0  0  0
    6.4585    5.5608  -17.6198 O   0  0  0  0  0
    5.5822    7.6255  -16.7769 C   0  0  0  0  0
    4.8689    8.2587  -15.5612 C   0  0  0  0  0
    5.5850    9.4773  -14.9625 C   0  0  0  0  0
    3.4446    8.6925  -15.9501 C   0  0  0  0  0
    6.4439    8.5640  -17.5100 N   0  0  0  0  0
    6.6211    8.6589  -18.8640 C   0  0  0  0  0
    7.5479    9.3518  -19.2841 O   0  0  0  0  0
    5.6557    7.9100  -19.7928 C   0  0  0  0  0
    5.8030    8.1502  -21.2247 N   0  0  0  0  0
    6.7239    7.6537  -22.0997 C   0  0  0  0  0
    6.3713    7.5893  -23.2824 O   0  0  0  0  0
    8.1496    7.2437  -21.6536 C   0  0  0  0  0
    8.0890    5.8556  -20.9805 C   0  0  0  0  0
    9.4384    5.2528  -20.6525 C   0  0  0  0  0
   10.3119    5.8862  -19.7574 C   0  0  0  0  0
   11.5646    5.3327  -19.4864 C   0  0  0  0  0
   11.9432    4.1457  -20.1017 C   0  0  0  0  0
   11.0853    3.4937  -20.9801 C   0  0  0  0  0
    9.8326    4.0465  -21.2521 C   0  0  0  0  0
   13.1783    3.6446  -19.8147 O   0  0  0  0  0
    9.0718    7.2128  -22.8160 N   0  0  0  0  0
    9.5745    8.2364  -23.5660 C   0  0  0  0  0
   10.5897    7.9996  -24.2285 O   0  0  0  0  0
    8.8507    9.5969  -23.6490 C   0  0  0  0  0
    8.9484   10.3507  -22.3152 C   0  0  0  0  0
    9.0402   11.8128  -22.7130 C   0  0  0  0  0
    9.8674   11.7604  -23.9786 C   0  0  0  0  0
    9.4586   10.5247  -24.6284 N   0  0  0  0  0
    9.5212   10.4432  -26.0044 C   0  0  0  0  0
    9.9691   11.4078  -26.6434 O   0  0  0  0  0
    9.1457    9.1364  -26.7740 C   0  0  0  0  0
    7.7486    8.6052  -26.4772 C   0  0  0  0  0
    9.1865    9.4433  -28.2181 N   0  0  0  0  0
   10.2108    9.6376  -29.0835 C   0  0  0  0  0
    9.8869   10.1623  -30.1610 O   0  0  0  0  0
   11.6535    9.1019  -28.9188 C   0  0  0  0  0
   12.1913    8.7459  -27.5468 C   0  0  0  0  0
   11.7823    7.9461  -29.8127 N   0  0  0  0  0
   12.2083    7.8733  -31.1054 C   0  0  0  0  0
   11.9007    6.8551  -31.7360 O   0  0  0  0  0
   13.1258    8.9405  -31.7494 C   0  0  0  0  0
   12.4450   10.2844  -32.0276 C   0  0  0  0  0
   13.2229   11.1394  -33.0359 C   0  0  0  0  0
   12.5346   12.4832  -33.2717 C   0  0  0  0  0
   13.3111   13.2770  -34.2207 N   0  0  0  0  0
   13.0879   13.1840  -35.4738 C   0  0  0  0  0
   12.2061   12.4248  -36.1595 N   0  0  0  0  0
   13.8280   13.9137  -36.3369 N   0  0  0  0  0
   14.3817    9.0767  -30.9813 N   0  0  0  0  0
    4.9243    6.7983    9.2176 H   0  0  0  0  0
    4.5745    7.3997    7.5889 H   0  0  0  0  0
    6.0203    7.9550    8.4629 H   0  0  0  0  0
    5.4939    5.0594    7.6815 H   0  0  0  0  0
    6.9976    5.6833    8.3567 H   0  0  0  0  0
    5.8426    6.4034    5.6149 H   0  0  0  0  0
    8.4555    7.2922    6.9122 H   0  0  0  0  0
    7.0710    8.3148    6.4853 H   0  0  0  0  0
    8.0260    7.5696    5.2168 H   0  0  0  0  0
    8.4111    4.8762    6.2262 H   0  0  0  0  0
    5.4573    2.1943    5.7821 H   0  0  0  0  0
    4.0178    2.7412    4.2870 H   0  0  0  0  0
    5.0095    5.5539    3.8246 H   0  0  0  0  0
    3.9888    5.0889    5.1952 H   0  0  0  0  0
    2.3314    4.1171    3.5495 H   0  0  0  0  0
    3.3286    4.7102    2.2286 H   0  0  0  0  0
    3.0572    7.0546    3.1210 H   0  0  0  0  0
    2.0096    6.4566    4.3929 H   0  0  0  0  0
    0.3875    4.9894    4.4848 H   0  0  0  0  0
   -1.0198    4.5793    3.6977 H   0  0  0  0  0
   -0.6316    6.5246    1.0426 H   0  0  0  0  0
   -1.7651    6.3289    2.2489 H   0  0  0  0  0
    6.2331    1.6611    1.5935 H   0  0  0  0  0
    5.2918   -0.2307    2.1313 H   0  0  0  0  0
    4.0654    0.7088    4.7540 H   0  0  0  0  0
    5.7103    0.0528    4.6126 H   0  0  0  0  0
    4.2979   -0.9129    4.1551 H   0  0  0  0  0
    2.5298    1.4217    0.4908 H   0  0  0  0  0
    2.9183   -0.2074   -0.9835 H   0  0  0  0  0
    4.4560   -1.8950    1.0578 H   0  0  0  0  0
    5.2500   -0.8364   -0.1203 H   0  0  0  0  0
    4.0653   -1.9909   -2.2216 H   0  0  0  0  0
    0.0999   -1.9583    0.5687 H   0  0  0  0  0
   -0.5774   -1.9430   -1.4418 H   0  0  0  0  0
   -1.2361    0.1693   -0.8986 H   0  0  0  0  0
    1.4094    1.3123   -1.8857 H   0  0  0  0  0
    0.7173    1.3355   -0.2390 H   0  0  0  0  0
   -0.0241    2.2674   -1.5067 H   0  0  0  0  0
   -1.5743   -0.6949   -3.2489 H   0  0  0  0  0
   -0.2243    0.2997   -3.7868 H   0  0  0  0  0
   -2.7542    1.3839   -2.4407 H   0  0  0  0  0
   -2.4699    1.3216   -4.1872 H   0  0  0  0  0
   -1.4589    2.3528   -3.1766 H   0  0  0  0  0
    1.8620   -3.1460   -3.7437 H   0  0  0  0  0
    0.4757   -4.8362   -3.6087 H   0  0  0  0  0
   -0.2487   -4.0888   -0.7311 H   0  0  0  0  0
    1.3332   -4.6880   -1.1625 H   0  0  0  0  0
    1.6262   -6.9940   -2.1048 H   0  0  0  0  0
    0.7601   -9.3023   -2.0877 H   0  0  0  0  0
   -1.5853   -9.7536   -1.4201 H   0  0  0  0  0
   -3.0700   -7.8772   -0.7650 H   0  0  0  0  0
   -2.2257   -5.5609   -0.7757 H   0  0  0  0  0
   -2.6300   -3.1145   -4.5471 H   0  0  0  0  0
   -1.8730   -3.4854   -6.5211 H   0  0  0  0  0
    0.4867   -2.4941   -5.5450 H   0  0  0  0  0
    1.1818   -4.9591   -7.2371 H   0  0  0  0  0
    1.6574   -4.7612   -5.5302 H   0  0  0  0  0
    2.2721   -3.6712   -6.7744 H   0  0  0  0  0
    0.8232   -2.0737   -7.6808 H   0  0  0  0  0
   -2.3087   -7.0455   -6.4049 H   0  0  0  0  0
   -4.1095   -6.3517   -7.4775 H   0  0  0  0  0
   -4.1309   -3.7205   -5.9291 H   0  0  0  0  0
   -4.4089   -5.2658   -5.1202 H   0  0  0  0  0
   -6.0112   -3.9722   -7.7086 H   0  0  0  0  0
   -2.3262   -4.4591  -10.0901 H   0  0  0  0  0
   -2.5730   -7.2099   -8.9039 H   0  0  0  0  0
   -1.6155   -6.7527  -10.3175 H   0  0  0  0  0
   -4.6780   -6.7299  -12.3338 H   0  0  0  0  0
   -1.6730   -6.8333  -12.3501 H   0  0  0  0  0
   -2.7256   -6.6642  -13.7482 H   0  0  0  0  0
   -3.4189  -10.2815  -13.6251 H   0  0  0  0  0
   -4.3026   -9.6693  -15.5589 H   0  0  0  0  0
   -3.8508   -6.7913  -15.8846 H   0  0  0  0  0
   -4.8417   -7.1677  -14.4623 H   0  0  0  0  0
   -5.3381   -8.2543  -17.0301 H   0  0  0  0  0
   -1.0235   -9.6837  -17.1360 H   0  0  0  0  0
   -2.0102  -11.4900  -17.9851 H   0  0  0  0  0
   -4.5567  -11.4546  -16.3760 H   0  0  0  0  0
   -3.0407  -11.8334  -15.5410 H   0  0  0  0  0
   -2.6252  -13.6289  -17.2565 H   0  0  0  0  0
   -4.1841  -13.2494  -17.9930 H   0  0  0  0  0
   -5.3368  -13.7649  -15.8377 H   0  0  0  0  0
   -3.8123  -14.1496  -15.0732 H   0  0  0  0  0
   -2.1929  -15.4215  -15.2907 H   0  0  0  0  0
   -2.0024  -17.0705  -15.4541 H   0  0  0  0  0
   -4.5009  -17.6067  -17.5649 H   0  0  0  0  0
   -2.8505  -17.8405  -17.5635 H   0  0  0  0  0
   -4.0059   -9.4943  -20.3062 H   0  0  0  0  0
   -2.4155  -10.1969  -21.6292 H   0  0  0  0  0
   -0.5843  -10.8716  -19.2634 H   0  0  0  0  0
   -0.6885   -9.3142  -20.0465 H   0  0  0  0  0
    0.6135  -12.9917  -20.6201 H   0  0  0  0  0
    2.1432  -12.9898  -22.6014 H   0  0  0  0  0
    2.9890  -11.2646  -24.6442 H   0  0  0  0  0
    2.6704   -8.9412  -25.4720 H   0  0  0  0  0
    1.1382   -7.3926  -24.3108 H   0  0  0  0  0
   -0.1136   -8.1233  -22.3037 H   0  0  0  0  0
   -3.3187  -13.4119  -21.9331 H   0  0  0  0  0
    7.1359    5.5603    3.6539 H   0  0  0  0  0
    8.3711    4.9021    1.7224 H   0  0  0  0  0
   10.5573    6.6085    1.5081 H   0  0  0  0  0
   10.2487    6.7498    3.2387 H   0  0  0  0  0
    8.8044    7.9196    0.6589 H   0  0  0  0  0
   10.9515    3.7453    2.4846 H   0  0  0  0  0
    9.9334    3.3262   -1.4898 H   0  0  0  0  0
    7.8057    3.1669    0.6743 H   0  0  0  0  0
    8.4448    1.8799   -0.2859 H   0  0  0  0  0
    6.2233    2.4341   -1.0917 H   0  0  0  0  0
    7.4167    2.8100   -2.3304 H   0  0  0  0  0
    6.0572    4.4637    0.5162 H   0  0  0  0  0
    8.6669    5.6718   -0.1417 H   0  0  0  0  0
   11.0193    6.4811   -3.3692 H   0  0  0  0  0
   12.0576    4.1213   -1.7064 H   0  0  0  0  0
   12.6172    5.7756   -1.5239 H   0  0  0  0  0
   13.3976    5.7822   -3.8959 H   0  0  0  0  0
   12.7709    4.1544   -4.1246 H   0  0  0  0  0
   14.2955    3.3423   -2.2713 H   0  0  0  0  0
   15.0030    4.9393   -2.1672 H   0  0  0  0  0
   15.9860    6.3235   -3.4006 H   0  0  0  0  0
   16.9932    6.4240   -4.7265 H   0  0  0  0  0
   16.8662    3.2464   -5.6369 H   0  0  0  0  0
   18.0473    4.3432   -5.2196 H   0  0  0  0  0
   10.4764    3.6525   -3.5941 H   0  0  0  0  0
    9.4309    6.9576   -4.9086 H   0  0  0  0  0
    8.1294    6.6001   -3.7303 H   0  0  0  0  0
    6.9167    5.5324   -5.6136 H   0  0  0  0  0
    6.6145    5.4407   -7.9957 H   0  0  0  0  0
    5.5926    8.3309   -7.7190 H   0  0  0  0  0
    5.1793    7.0233   -6.6111 H   0  0  0  0  0
    4.4204    7.4624   -9.7814 H   0  0  0  0  0
    7.5145    7.9416   -9.2869 H   0  0  0  0  0
    8.0262    5.0691  -11.4545 H   0  0  0  0  0
    5.8210    4.1058   -9.6038 H   0  0  0  0  0
    7.5608    4.1013   -9.2811 H   0  0  0  0  0
    6.1439    2.4281  -11.4118 H   0  0  0  0  0
    8.3582    1.2717  -11.6350 H   0  0  0  0  0
    9.1008    2.5108  -10.6094 H   0  0  0  0  0
    8.4243    2.9412  -12.1916 H   0  0  0  0  0
    7.4294    1.6280   -8.7535 H   0  0  0  0  0
    6.7082    0.5296   -9.9432 H   0  0  0  0  0
    5.6898    1.6966   -9.0898 H   0  0  0  0  0
    5.2365    4.4507  -12.0221 H   0  0  0  0  0
    6.7500    7.3069  -14.0296 H   0  0  0  0  0
    9.0159    5.2887  -13.6822 H   0  0  0  0  0
    8.6208    6.6301  -12.6044 H   0  0  0  0  0
    9.0401    8.2610  -14.4510 H   0  0  0  0  0
    9.6225    6.9408  -15.4584 H   0  0  0  0  0
   11.3820    6.3952  -13.8098 H   0  0  0  0  0
   10.8158    7.6297  -12.7092 H   0  0  0  0  0
   10.5405    9.6611  -12.5845 H   0  0  0  0  0
   11.4774   11.0042  -12.8964 H   0  0  0  0  0
   12.8580    9.9567  -15.7221 H   0  0  0  0  0
   11.9177   11.2455  -15.2388 H   0  0  0  0  0
    7.5823    5.0566  -15.7892 H   0  0  0  0  0
    4.7803    7.3254  -17.4639 H   0  0  0  0  0
    4.7401    7.5026  -14.7821 H   0  0  0  0  0
    6.6417    9.2833  -14.7619 H   0  0  0  0  0
    5.1152    9.7653  -14.0155 H   0  0  0  0  0
    5.5285   10.3437  -15.6312 H   0  0  0  0  0
    3.4604    9.4349  -16.7555 H   0  0  0  0  0
    2.9231    9.1314  -15.0926 H   0  0  0  0  0
    2.8549    7.8340  -16.2894 H   0  0  0  0  0
    7.2041    8.9965  -16.9965 H   0  0  0  0  0
    4.6424    8.2456  -19.5445 H   0  0  0  0  0
    5.7108    6.8358  -19.6248 H   0  0  0  0  0
    4.9395    8.3589  -21.7128 H   0  0  0  0  0
    8.5539    7.9878  -20.9682 H   0  0  0  0  0
    7.5282    5.1664  -21.6260 H   0  0  0  0  0
    7.5297    5.9023  -20.0441 H   0  0  0  0  0
   10.0295    6.8146  -19.2654 H   0  0  0  0  0
   12.2442    5.8283  -18.7985 H   0  0  0  0  0
   11.3698    2.5624  -21.4592 H   0  0  0  0  0
    9.1671    3.5296  -21.9407 H   0  0  0  0  0
   13.3190    2.8459  -20.3488 H   0  0  0  0  0
    9.7050    6.4213  -22.8543 H   0  0  0  0  0
    7.8083    9.4699  -23.9405 H   0  0  0  0  0
    9.8442   10.0577  -21.7543 H   0  0  0  0  0
    8.0779   10.1791  -21.6794 H   0  0  0  0  0
    8.0377   12.1995  -22.9335 H   0  0  0  0  0
    9.4877   12.4407  -21.9381 H   0  0  0  0  0
    9.7059   12.6405  -24.6081 H   0  0  0  0  0
   10.9363   11.6759  -23.7526 H   0  0  0  0  0
    9.8794    8.3633  -26.5691 H   0  0  0  0  0
    7.0229    9.4184  -26.3722 H   0  0  0  0  0
    7.7323    8.0081  -25.5646 H   0  0  0  0  0
    7.3977    7.9439  -27.2783 H   0  0  0  0  0
    8.3856    9.9660  -28.5541 H   0  0  0  0  0
   12.2875    9.9131  -29.2795 H   0  0  0  0  0
   11.7702    7.8093  -27.1698 H   0  0  0  0  0
   12.0193    9.5432  -26.8207 H   0  0  0  0  0
   13.2751    8.5858  -27.6023 H   0  0  0  0  0
   11.1690    7.1679  -29.6013 H   0  0  0  0  0
   13.4121    8.5150  -32.7211 H   0  0  0  0  0
   12.3239   10.8659  -31.1096 H   0  0  0  0  0
   11.4363   10.1027  -32.4190 H   0  0  0  0  0
   13.3129   10.5967  -33.9847 H   0  0  0  0  0
   14.2435   11.3162  -32.6754 H   0  0  0  0  0
   12.4889   13.0404  -32.3285 H   0  0  0  0  0
   11.4943   12.3492  -33.5880 H   0  0  0  0  0
   11.4808   12.0052  -35.5931 H   0  0  0  0  0
   11.8100   12.9198  -36.9496 H   0  0  0  0  0
   14.1856   13.3474  -37.0961 H   0  0  0  0  0
   14.5933   14.3494  -35.8303 H   0  0  0  0  0
   14.1740    9.3837  -30.0352 H   0  0  0  0  0
   14.7989    8.1498  -30.8902 H   0  0  0  0  0
  1  2  1  0  0  0
  1209  1  0  0  0
  1210  1  0  0  0
  1211  1  0  0  0
  2  3  1  0  0  0
  2212  1  0  0  0
  2213  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3214  1  0  0  0
  4215  1  0  0  0
  4216  1  0  0  0
  4217  1  0  0  0
  5102  1  0  0  0
  5  6  1  0  0  0
  5218  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8219  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9220  1  0  0  0
 10 11  1  0  0  0
 10221  1  0  0  0
 10222  1  0  0  0
 11 12  1  0  0  0
 11223  1  0  0  0
 11224  1  0  0  0
 12 13  1  0  0  0
 12225  1  0  0  0
 12226  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15227  1  0  0  0
 15228  1  0  0  0
 16229  1  0  0  0
 16230  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19231  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20232  1  0  0  0
 21233  1  0  0  0
 21234  1  0  0  0
 21235  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24236  1  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 25237  1  0  0  0
 26 27  1  0  0  0
 26238  1  0  0  0
 26239  1  0  0  0
 27240  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30241  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31242  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32243  1  0  0  0
 33244  1  0  0  0
 33245  1  0  0  0
 33246  1  0  0  0
 34 35  1  0  0  0
 34247  1  0  0  0
 34248  1  0  0  0
 35249  1  0  0  0
 35250  1  0  0  0
 35251  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38252  1  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39253  1  0  0  0
 40 41  1  0  0  0
 40254  1  0  0  0
 40255  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42256  1  0  0  0
 43 44  2  0  0  0
 43257  1  0  0  0
 44 45  1  0  0  0
 44258  1  0  0  0
 45 46  2  0  0  0
 45259  1  0  0  0
 46260  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49261  1  0  0  0
 50 54  1  0  0  0
 50 51  1  0  0  0
 50262  1  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 51263  1  0  0  0
 52264  1  0  0  0
 52265  1  0  0  0
 52266  1  0  0  0
 53267  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 56268  1  0  0  0
 57 60  1  0  0  0
 57 58  1  0  0  0
 57269  1  0  0  0
 58 59  1  0  0  0
 58270  1  0  0  0
 58271  1  0  0  0
 59272  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62273  1  0  0  0
 63 64  1  0  0  0
 63274  1  0  0  0
 63275  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66276  1  0  0  0
 67 68  1  0  0  0
 67277  1  0  0  0
 67278  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70 71  1  0  0  0
 70279  1  0  0  0
 71 74  1  0  0  0
 71 72  1  0  0  0
 71280  1  0  0  0
 72 73  1  0  0  0
 72281  1  0  0  0
 72282  1  0  0  0
 73283  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76284  1  0  0  0
 77 85  1  0  0  0
 77 78  1  0  0  0
 77285  1  0  0  0
 78 79  1  0  0  0
 78286  1  0  0  0
 78287  1  0  0  0
 79 80  1  0  0  0
 79288  1  0  0  0
 79289  1  0  0  0
 80 81  1  0  0  0
 80290  1  0  0  0
 80291  1  0  0  0
 81 82  2  0  0  0
 82 84  1  0  0  0
 82 83  1  0  0  0
 83292  1  0  0  0
 83293  1  0  0  0
 84294  1  0  0  0
 84295  1  0  0  0
 85 87  1  0  0  0
 85 86  2  0  0  0
 87 88  1  0  0  0
 87296  1  0  0  0
 88 99  1  0  0  0
 88 89  1  0  0  0
 88297  1  0  0  0
 89 90  1  0  0  0
 89298  1  0  0  0
 89299  1  0  0  0
 90 98  1  0  0  0
 90 91  2  0  0  0
 91 92  1  0  0  0
 91300  1  0  0  0
 92 93  1  0  0  0
 92301  1  0  0  0
 93 98  1  0  0  0
 93 94  2  0  0  0
 94 95  1  0  0  0
 94302  1  0  0  0
 95 96  2  0  0  0
 95303  1  0  0  0
 96 97  1  0  0  0
 96304  1  0  0  0
 97 98  2  0  0  0
 97305  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101306  1  0  0  0
102103  1  0  0  0
102307  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105108  1  0  0  0
105106  1  0  0  0
105308  1  0  0  0
106107  1  0  0  0
106309  1  0  0  0
106310  1  0  0  0
107311  1  0  0  0
108109  1  0  0  0
108312  1  0  0  0
109111  1  0  0  0
109110  2  0  0  0
111117  1  0  0  0
111112  1  0  0  0
111313  1  0  0  0
112113  1  0  0  0
112314  1  0  0  0
112315  1  0  0  0
113114  1  0  0  0
113316  1  0  0  0
113317  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116318  1  0  0  0
117118  1  0  0  0
117319  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120128  1  0  0  0
120121  1  0  0  0
120320  1  0  0  0
121122  1  0  0  0
121321  1  0  0  0
121322  1  0  0  0
122123  1  0  0  0
122323  1  0  0  0
122324  1  0  0  0
123124  1  0  0  0
123325  1  0  0  0
123326  1  0  0  0
124125  2  0  0  0
125127  1  0  0  0
125126  1  0  0  0
126327  1  0  0  0
126328  1  0  0  0
127329  1  0  0  0
127330  1  0  0  0
128129  1  0  0  0
128331  1  0  0  0
129131  1  0  0  0
129130  2  0  0  0
131132  1  0  0  0
131332  1  0  0  0
131333  1  0  0  0
132133  1  0  0  0
132334  1  0  0  0
133135  1  0  0  0
133134  2  0  0  0
135138  1  0  0  0
135136  1  0  0  0
135335  1  0  0  0
136137  1  0  0  0
136336  1  0  0  0
136337  1  0  0  0
137338  1  0  0  0
138139  1  0  0  0
138339  1  0  0  0
139141  1  0  0  0
139140  2  0  0  0
141146  1  0  0  0
141142  1  0  0  0
141340  1  0  0  0
142143  1  0  0  0
142341  1  0  0  0
142342  1  0  0  0
143145  1  0  0  0
143144  1  0  0  0
143343  1  0  0  0
144344  1  0  0  0
144345  1  0  0  0
144346  1  0  0  0
145347  1  0  0  0
145348  1  0  0  0
145349  1  0  0  0
146147  1  0  0  0
146350  1  0  0  0
147149  1  0  0  0
147148  2  0  0  0
149157  1  0  0  0
149150  1  0  0  0
149351  1  0  0  0
150151  1  0  0  0
150352  1  0  0  0
150353  1  0  0  0
151152  1  0  0  0
151354  1  0  0  0
151355  1  0  0  0
152153  1  0  0  0
152356  1  0  0  0
152357  1  0  0  0
153154  2  0  0  0
154156  1  0  0  0
154155  1  0  0  0
155358  1  0  0  0
155359  1  0  0  0
156360  1  0  0  0
156361  1  0  0  0
157158  1  0  0  0
157362  1  0  0  0
158160  1  0  0  0
158159  2  0  0  0
160164  1  0  0  0
160161  1  0  0  0
160363  1  0  0  0
161163  1  0  0  0
161162  1  0  0  0
161364  1  0  0  0
162365  1  0  0  0
162366  1  0  0  0
162367  1  0  0  0
163368  1  0  0  0
163369  1  0  0  0
163370  1  0  0  0
164165  1  0  0  0
164371  1  0  0  0
165167  1  0  0  0
165166  2  0  0  0
167168  1  0  0  0
167372  1  0  0  0
167373  1  0  0  0
168169  1  0  0  0
168374  1  0  0  0
169171  1  0  0  0
169170  2  0  0  0
171180  1  0  0  0
171172  1  0  0  0
171375  1  0  0  0
172173  1  0  0  0
172376  1  0  0  0
172377  1  0  0  0
173174  2  0  0  0
173178  1  0  0  0
174175  1  0  0  0
174378  1  0  0  0
175176  2  0  0  0
175379  1  0  0  0
176177  1  0  0  0
176179  1  0  0  0
177178  2  0  0  0
177380  1  0  0  0
178381  1  0  0  0
179382  1  0  0  0
180181  1  0  0  0
180383  1  0  0  0
181183  1  0  0  0
181182  2  0  0  0
183187  1  0  0  0
183184  1  0  0  0
183384  1  0  0  0
184185  1  0  0  0
184385  1  0  0  0
184386  1  0  0  0
185186  1  0  0  0
185387  1  0  0  0
185388  1  0  0  0
186187  1  0  0  0
186389  1  0  0  0
186390  1  0  0  0
187188  1  0  0  0
188190  1  0  0  0
188189  2  0  0  0
190192  1  0  0  0
190191  1  0  0  0
190391  1  0  0  0
191392  1  0  0  0
191393  1  0  0  0
191394  1  0  0  0
192193  1  0  0  0
192395  1  0  0  0
193195  1  0  0  0
193194  2  0  0  0
195197  1  0  0  0
195196  1  0  0  0
195396  1  0  0  0
196397  1  0  0  0
196398  1  0  0  0
196399  1  0  0  0
197198  1  0  0  0
197400  1  0  0  0
198200  1  0  0  0
198199  2  0  0  0
200208  1  0  0  0
200201  1  0  0  0
200401  1  0  0  0
201202  1  0  0  0
201402  1  0  0  0
201403  1  0  0  0
202203  1  0  0  0
202404  1  0  0  0
202405  1  0  0  0
203204  1  0  0  0
203406  1  0  0  0
203407  1  0  0  0
204205  2  0  0  0
205207  1  0  0  0
205206  1  0  0  0
206408  1  0  0  0
206409  1  0  0  0
207410  1  0  0  0
207411  1  0  0  0
208412  1  0  0  0
208413  1  0  0  0
M  END

>  <Chemical Name>
BDBM50382995

>  <PubChem CID>
91929852

>  <Formula>
C128H205N43O33S4

>  <Molecular Weight>
3002.556000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

>  <XlogP>
-9.9

>  <Hydrogen Bond Donors>
46

>  <Hydrogen Bond Acceptors>
43

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)CC)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(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=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](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)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](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32-22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(65(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121(201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)155-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19-18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108(188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(192)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)167-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-47-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(130)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-14,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H,149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,156,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,163,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/m0/s1

>  <InChI Key>
UMWATRUECUZHIU-RQVBDAOGSA-N

