
 H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys-Trp-Asp-Asn-Gln-OH

308312  0  0  0  0  0  0  0  0999 V2000
    4.6585    4.3780   -5.3040 C   0  0  0  0  0
    4.6983    3.6124   -3.9871 C   0  0  0  0  0
    5.8055    2.5314   -3.9146 C   0  0  0  0  0
    7.1947    3.1720   -4.0722 C   0  0  0  0  0
    5.6874    1.7225   -2.5871 C   0  0  0  0  0
    4.4377    0.8022   -2.5546 C   0  0  0  0  0
    3.3494    1.2635   -2.1803 O   0  0  0  0  0
    4.3683   -0.4657   -3.0329 N   0  0  0  0  0
    5.2483   -1.3672   -3.7916 C   0  0  0  0  0
    5.6915   -0.7589   -5.1275 C   0  0  0  0  0
    5.9825   -1.8246   -6.1884 C   0  0  0  0  0
    6.5025   -1.1846   -7.4752 C   0  0  0  0  0
    6.5726   -2.1948   -8.5236 N   0  0  0  0  0
    5.6582   -2.2650   -9.4114 C   0  0  0  0  0
    4.5247   -1.5465   -9.5659 N   0  0  0  0  0
    5.7559   -3.1788  -10.4011 N   0  0  0  0  0
    6.4196   -1.8944   -2.9343 C   0  0  0  0  0
    7.5739   -1.4989   -3.1406 O   0  0  0  0  0
    6.1401   -2.7540   -1.8941 N   0  0  0  0  0
    7.1942   -3.2072   -1.0081 C   0  0  0  0  0
    6.5292   -4.1422   -0.0158 C   0  0  0  0  0
    5.0774   -3.6855   -0.0465 C   0  0  0  0  0
    4.8463   -3.3614   -1.5191 C   0  0  0  0  0
    4.5975   -4.6122   -2.4056 C   0  0  0  0  0
    5.4471   -5.0021   -3.2166 O   0  0  0  0  0
    3.4211   -5.2941   -2.4151 N   0  0  0  0  0
    2.2720   -5.3389   -1.4993 C   0  0  0  0  0
    2.5854   -6.0502   -0.1717 C   0  0  0  0  0
    1.6548   -7.2492    0.0621 C   0  0  0  0  0
    1.9913   -7.9748    1.3662 C   0  0  0  0  0
    1.0960   -9.1973    1.5614 C   0  0  0  0  0
    1.4437   -9.8828    2.7999 N   0  0  0  0  0
    1.6414   -3.9470   -1.3399 C   0  0  0  0  0
    1.9933   -3.1802   -0.4393 O   0  0  0  0  0
    0.7842   -3.4414   -2.2733 N   0  0  0  0  0
   -0.0801   -4.1236   -3.2514 C   0  0  0  0  0
    0.6705   -4.9343   -4.3232 C   0  0  0  0  0
   -0.1595   -5.1463   -5.6099 C   0  0  0  0  0
   -0.1636   -3.8987   -6.4968 C   0  0  0  0  0
    0.3979   -6.3280   -6.4088 C   0  0  0  0  0
   -1.0947   -4.9618   -2.4433 C   0  0  0  0  0
   -0.8449   -6.1230   -2.1046 O   0  0  0  0  0
   -2.2340   -4.4123   -1.9346 N   0  0  0  0  0
   -2.9776   -3.2086   -2.3304 C   0  0  0  0  0
   -2.2254   -1.8948   -2.0800 C   0  0  0  0  0
   -3.1904   -0.7141   -1.9083 C   0  0  0  0  0
   -2.4283    0.5965   -1.6958 C   0  0  0  0  0
   -3.3840    1.7566   -1.4204 C   0  0  0  0  0
   -2.6415    3.0030   -1.2889 N   0  0  0  0  0
   -3.4236   -3.4257   -3.7865 C   0  0  0  0  0
   -2.8550   -2.8682   -4.7284 O   0  0  0  0  0
   -4.3558   -4.3766   -4.1068 N   0  0  0  0  0
   -5.6271   -4.6727   -3.4123 C   0  0  0  0  0
   -5.5414   -5.2127   -1.9807 C   0  0  0  0  0
   -6.8026   -5.9187   -1.5836 C   0  0  0  0  0
   -7.8876   -5.3465   -0.9499 C   0  0  0  0  0
   -8.8592   -6.3007   -0.8171 N   0  0  0  0  0
   -8.4213   -7.4992   -1.3290 C   0  0  0  0  0
   -9.0727   -8.7356   -1.4059 C   0  0  0  0  0
   -8.3823   -9.7950   -2.0007 C   0  0  0  0  0
   -7.0928   -9.6216   -2.4974 C   0  0  0  0  0
   -6.4562   -8.3777   -2.4128 C   0  0  0  0  0
   -7.1311   -7.2925   -1.8165 C   0  0  0  0  0
   -6.4293   -3.3696   -3.5255 C   0  0  0  0  0
   -6.3159   -2.4736   -2.6808 O   0  0  0  0  0
   -7.0119   -3.0185   -4.7149 N   0  0  0  0  0
   -7.9345   -3.7914   -5.5795 C   0  0  0  0  0
   -7.5489   -5.2182   -5.9380 C   0  0  0  0  0
   -8.3094   -5.6220   -7.1657 C   0  0  0  0  0
   -9.4306   -6.1005   -7.1927 O   0  0  0  0  0
   -7.6441   -5.3277   -8.2974 O   0  0  0  0  0
   -9.2889   -3.7461   -4.8585 C   0  0  0  0  0
   -9.5407   -4.5128   -3.9251 O   0  0  0  0  0
  -10.1844   -2.7440   -5.0840 N   0  0  0  0  0
  -10.3298   -1.7504   -6.1655 C   0  0  0  0  0
   -9.1401   -0.8148   -6.3672 C   0  0  0  0  0
   -9.6250    0.4291   -7.0752 C   0  0  0  0  0
  -10.1563    0.4072   -8.1795 O   0  0  0  0  0
   -9.4542    1.5977   -6.4002 N   0  0  0  0  0
  -10.7187   -2.4865   -7.4575 C   0  0  0  0  0
   -9.8683   -3.0922   -8.1170 O   0  0  0  0  0
  -12.0172   -2.5904   -7.8494 N   0  0  0  0  0
  -13.2654   -2.0176   -7.3288 C   0  0  0  0  0
  -13.6033   -2.4348   -5.8930 C   0  0  0  0  0
  -15.0514   -2.1071   -5.5255 C   0  0  0  0  0
  -15.3190   -2.4686   -4.0858 C   0  0  0  0  0
  -15.8358   -3.5226   -3.7443 O   0  0  0  0  0
  -14.8874   -1.5599   -3.1665 N   0  0  0  0  0
  -13.2933   -0.4976   -7.5120 C   0  0  0  0  0
  -12.9468    0.3327   -6.6850 O   0  0  0  0  0
  -13.7107   -0.1296   -8.7385 O   0  0  0  0  0
    6.9297    1.0457   -2.2279 N   0  0  0  0  0
    7.2976    0.8906   -0.9085 C   0  0  0  0  0
    6.5684    1.1894    0.0356 O   0  0  0  0  0
    8.7460    0.3957   -0.6901 C   0  0  0  0  0
    9.7664    1.5198   -0.9193 C   0  0  0  0  0
    9.4747    2.7930   -0.1147 C   0  0  0  0  0
   10.6409    3.7773   -0.1822 C   0  0  0  0  0
   10.2488    5.0646    0.3818 N   0  0  0  0  0
   10.2367    5.2367    1.6477 C   0  0  0  0  0
   10.5328    4.3849    2.6517 N   0  0  0  0  0
    9.8501    6.4274    2.1534 N   0  0  0  0  0
    8.8423   -0.1482    0.6651 N   0  0  0  0  0
    9.5876   -1.1104    1.2493 C   0  0  0  0  0
    9.3966   -1.2805    2.4634 O   0  0  0  0  0
   10.7063   -1.9366    0.5629 C   0  0  0  0  0
   10.7986   -1.9928   -0.9625 C   0  0  0  0  0
   11.7750   -3.0742   -1.4436 C   0  0  0  0  0
   11.8032   -3.1622   -2.9685 C   0  0  0  0  0
   12.7892   -4.1568   -3.3708 N   0  0  0  0  0
   12.4502   -5.3775   -3.5295 C   0  0  0  0  0
   11.2528   -5.9858   -3.3834 N   0  0  0  0  0
   13.3853   -6.2866   -3.8794 N   0  0  0  0  0
   11.9866   -1.5199    1.1346 N   0  0  0  0  0
   12.6146   -1.7976    2.3022 C   0  0  0  0  0
   13.7005   -1.2140    2.4460 O   0  0  0  0  0
   12.0191   -2.6493    3.4737 C   0  0  0  0  0
   11.3481   -3.9751    3.0807 C   0  0  0  0  0
   11.0580   -4.9539    4.2431 C   0  0  0  0  0
   10.1705   -4.3261    5.3203 C   0  0  0  0  0
   10.3861   -6.2174    3.6956 C   0  0  0  0  0
   13.1601   -2.9481    4.3618 N   0  0  0  0  0
   13.8331   -2.2004    5.2677 C   0  0  0  0  0
   14.9218   -2.6680    5.6402 O   0  0  0  0  0
   13.2956   -0.9495    5.9915 C   0  0  0  0  0
   12.1552   -0.1200    5.4039 C   0  0  0  0  0
   12.0983    1.2622    6.0264 C   0  0  0  0  0
   12.9007    2.2972    5.5241 C   0  0  0  0  0
   12.8960    3.5527    6.1330 C   0  0  0  0  0
   12.0908    3.7850    7.2466 C   0  0  0  0  0
   11.2882    2.7637    7.7514 C   0  0  0  0  0
   11.2913    1.5071    7.1453 C   0  0  0  0  0
   12.9912   -1.3812    7.3679 N   0  0  0  0  0
   13.7892   -1.2344    8.4700 C   0  0  0  0  0
   13.5360   -1.8910    9.4805 O   0  0  0  0  0
   14.9803   -0.2719    8.3824 C   0  0  0  0  0
   15.5429    0.0822    9.6747 N   0  0  0  0  0
   16.4390   -0.6166   10.4280 C   0  0  0  0  0
   16.8850   -0.0867   11.4470 O   0  0  0  0  0
   16.8141   -2.0433   10.0051 C   0  0  0  0  0
   18.0479   -2.4808   10.6440 N   0  0  0  0  0
   18.2643   -3.1402   11.8148 C   0  0  0  0  0
   19.4363   -3.2312   12.1968 O   0  0  0  0  0
   17.1324   -3.8345   12.6016 C   0  0  0  0  0
   16.0719   -2.8495   13.1171 C   0  0  0  0  0
   15.3561   -3.3457   14.3555 C   0  0  0  0  0
   15.8053   -2.9760   15.6316 C   0  0  0  0  0
   15.1518   -3.4437   16.7727 C   0  0  0  0  0
   14.0528   -4.2834   16.6410 C   0  0  0  0  0
   13.5950   -4.6666   15.3846 C   0  0  0  0  0
   14.2492   -4.1984   14.2431 C   0  0  0  0  0
   13.4435   -4.7192   17.7811 O   0  0  0  0  0
   16.5847   -4.9649   11.8118 N   0  0  0  0  0
    3.7737    5.0223   -5.3342 H   0  0  0  0  0
    4.6079    3.6935   -6.1564 H   0  0  0  0  0
    5.5329    5.0236   -5.4244 H   0  0  0  0  0
    3.7179    3.1427   -3.8567 H   0  0  0  0  0
    4.8194    4.3275   -3.1641 H   0  0  0  0  0
    5.6580    1.8634   -4.7652 H   0  0  0  0  0
    7.4070    3.8632   -3.2495 H   0  0  0  0  0
    7.2794    3.7242   -5.0125 H   0  0  0  0  0
    7.9847    2.4142   -4.0970 H   0  0  0  0  0
    5.5144    2.4520   -1.7825 H   0  0  0  0  0
    3.4203   -0.8030   -2.9111 H   0  0  0  0  0
    4.6141   -2.2315   -4.0244 H   0  0  0  0  0
    6.5815   -0.1346   -4.9973 H   0  0  0  0  0
    4.8935   -0.1138   -5.5166 H   0  0  0  0  0
    5.0643   -2.3879   -6.3971 H   0  0  0  0  0
    6.7190   -2.5468   -5.8162 H   0  0  0  0  0
    7.5135   -0.7960   -7.3044 H   0  0  0  0  0
    5.8968   -0.3173   -7.7606 H   0  0  0  0  0
    4.2295   -1.0407   -8.7420 H   0  0  0  0  0
    3.7658   -2.1033   -9.9412 H   0  0  0  0  0
    6.6735   -3.6142  -10.3690 H   0  0  0  0  0
    5.5922   -2.7728  -11.3143 H   0  0  0  0  0
    7.6027   -2.3322   -0.5009 H   0  0  0  0  0
    7.9876   -3.6994   -1.5781 H   0  0  0  0  0
    6.6065   -5.1803   -0.3594 H   0  0  0  0  0
    6.9751   -4.0811    0.9811 H   0  0  0  0  0
    4.4223   -4.4352    0.3798 H   0  0  0  0  0
    4.9716   -2.7718    0.5530 H   0  0  0  0  0
    4.0425   -2.6455   -1.6788 H   0  0  0  0  0
    3.4825   -6.0797   -3.0534 H   0  0  0  0  0
    1.5546   -5.9676   -2.0190 H   0  0  0  0  0
    2.4727   -5.3701    0.6798 H   0  0  0  0  0
    3.6171   -6.4220   -0.1707 H   0  0  0  0  0
    1.7432   -7.9497   -0.7775 H   0  0  0  0  0
    0.6141   -6.9057    0.0948 H   0  0  0  0  0
    1.8707   -7.2835    2.2097 H   0  0  0  0  0
    3.0437   -8.2855    1.3511 H   0  0  0  0  0
    0.0430   -8.8970    1.5933 H   0  0  0  0  0
    1.2199   -9.8917    0.7235 H   0  0  0  0  0
    1.2883   -9.2608    3.5924 H   0  0  0  0  0
    0.8167  -10.6753    2.9343 H   0  0  0  0  0
    0.4881   -2.5087   -2.0088 H   0  0  0  0  0
   -0.6008   -3.3177   -3.7612 H   0  0  0  0  0
    0.9378   -5.9222   -3.9391 H   0  0  0  0  0
    1.6106   -4.4303   -4.5813 H   0  0  0  0  0
   -1.1943   -5.3874   -5.3369 H   0  0  0  0  0
    0.8460   -3.6591   -6.8478 H   0  0  0  0  0
   -0.5474   -3.0226   -5.9687 H   0  0  0  0  0
   -0.7961   -4.0562   -7.3774 H   0  0  0  0  0
    1.4383   -6.1536   -6.7035 H   0  0  0  0  0
   -0.1899   -6.4953   -7.3177 H   0  0  0  0  0
    0.3623   -7.2492   -5.8174 H   0  0  0  0  0
   -2.7439   -5.0894   -1.3806 H   0  0  0  0  0
   -3.8578   -3.1867   -1.6906 H   0  0  0  0  0
   -1.5374   -1.6570   -2.8959 H   0  0  0  0  0
   -1.6266   -1.9862   -1.1652 H   0  0  0  0  0
   -3.8458   -0.9002   -1.0486 H   0  0  0  0  0
   -3.8320   -0.6246   -2.7929 H   0  0  0  0  0
   -1.8244    0.8124   -2.5863 H   0  0  0  0  0
   -1.7327    0.4850   -0.8543 H   0  0  0  0  0
   -3.9459    1.5690   -0.4987 H   0  0  0  0  0
   -4.1059    1.8560   -2.2378 H   0  0  0  0  0
   -1.9352    2.9136   -0.5584 H   0  0  0  0  0
   -3.2694    3.7474   -0.9894 H   0  0  0  0  0
   -4.4506   -4.3924   -5.1169 H   0  0  0  0  0
   -6.0818   -5.4520   -4.0162 H   0  0  0  0  0
   -5.3631   -4.4235   -1.2454 H   0  0  0  0  0
   -4.7083   -5.9202   -1.9012 H   0  0  0  0  0
   -8.0641   -4.3341   -0.6098 H   0  0  0  0  0
   -9.7756   -6.1489   -0.4193 H   0  0  0  0  0
  -10.0798   -8.8715   -1.0252 H   0  0  0  0  0
   -8.8627  -10.7678   -2.0784 H   0  0  0  0  0
   -6.5756  -10.4600   -2.9571 H   0  0  0  0  0
   -5.4508   -8.2586   -2.8046 H   0  0  0  0  0
   -7.3036   -2.0537   -4.6203 H   0  0  0  0  0
   -7.9854   -3.2161   -6.5011 H   0  0  0  0  0
   -7.7837   -5.9472   -5.1551 H   0  0  0  0  0
   -6.4798   -5.3040   -6.1639 H   0  0  0  0  0
   -8.3038   -5.4822   -9.0079 H   0  0  0  0  0
  -11.0083   -2.8954   -4.5117 H   0  0  0  0  0
  -11.1609   -1.1286   -5.8391 H   0  0  0  0  0
   -8.3440   -1.2378   -6.9864 H   0  0  0  0  0
   -8.7032   -0.5401   -5.4013 H   0  0  0  0  0
   -9.1249    1.6580   -5.4468 H   0  0  0  0  0
   -9.8102    2.4412   -6.8325 H   0  0  0  0  0
  -12.0994   -3.1029   -8.7214 H   0  0  0  0  0
  -14.0521   -2.4282   -7.9758 H   0  0  0  0  0
  -12.9478   -1.9430   -5.1700 H   0  0  0  0  0
  -13.4353   -3.5130   -5.7733 H   0  0  0  0  0
  -15.7524   -2.6606   -6.1596 H   0  0  0  0  0
  -15.2662   -1.0414   -5.6614 H   0  0  0  0  0
  -14.6358   -0.6127   -3.4131 H   0  0  0  0  0
  -15.1057   -1.7559   -2.1966 H   0  0  0  0  0
  -13.5534    0.8376   -8.7808 H   0  0  0  0  0
    7.4117    0.4745   -2.9186 H   0  0  0  0  0
    8.9261   -0.4029   -1.4011 H   0  0  0  0  0
    9.7858    1.7783   -1.9855 H   0  0  0  0  0
   10.7686    1.1571   -0.6612 H   0  0  0  0  0
    9.2703    2.5410    0.9318 H   0  0  0  0  0
    8.5701    3.2762   -0.5044 H   0  0  0  0  0
   10.9172    3.9461   -1.2296 H   0  0  0  0  0
   11.5345    3.3711    0.3058 H   0  0  0  0  0
   11.0373    3.5517    2.3833 H   0  0  0  0  0
   10.9622    4.8376    3.4502 H   0  0  0  0  0
    9.4692    7.0032    1.4084 H   0  0  0  0  0
    9.1722    6.3212    2.8981 H   0  0  0  0  0
    8.1754    0.2687    1.3143 H   0  0  0  0  0
   10.5133   -2.9645    0.8660 H   0  0  0  0  0
   11.1196   -1.0283   -1.3686 H   0  0  0  0  0
    9.8193   -2.2301   -1.3818 H   0  0  0  0  0
   11.4847   -4.0457   -1.0247 H   0  0  0  0  0
   12.7860   -2.8624   -1.0749 H   0  0  0  0  0
   12.1091   -2.1956   -3.3856 H   0  0  0  0  0
   10.8058   -3.3611   -3.3752 H   0  0  0  0  0
   10.4569   -5.3616   -3.3886 H   0  0  0  0  0
   11.1207   -6.7282   -4.0615 H   0  0  0  0  0
   14.3073   -5.8618   -3.8379 H   0  0  0  0  0
   13.3510   -7.1191   -3.3044 H   0  0  0  0  0
   12.5333   -0.8682    0.5830 H   0  0  0  0  0
   11.3037   -2.0302    4.0086 H   0  0  0  0  0
   11.9620   -4.4839    2.3262 H   0  0  0  0  0
   10.3818   -3.7644    2.6177 H   0  0  0  0  0
   12.0026   -5.2612    4.7073 H   0  0  0  0  0
    9.2287   -3.9619    4.8956 H   0  0  0  0  0
   10.6696   -3.4850    5.8105 H   0  0  0  0  0
    9.9284   -5.0581    6.0984 H   0  0  0  0  0
    9.4219   -5.9860    3.2297 H   0  0  0  0  0
   10.2085   -6.9423    4.4972 H   0  0  0  0  0
   11.0190   -6.7000    2.9434 H   0  0  0  0  0
   13.7810   -3.6716    4.0148 H   0  0  0  0  0
   14.1756   -0.2956    6.0146 H   0  0  0  0  0
   11.1884   -0.6126    5.5623 H   0  0  0  0  0
   12.2773    0.0126    4.3254 H   0  0  0  0  0
   13.5445    2.1272    4.6632 H   0  0  0  0  0
   13.5280    4.3480    5.7457 H   0  0  0  0  0
   12.0914    4.7609    7.7257 H   0  0  0  0  0
   10.6632    2.9431    8.6229 H   0  0  0  0  0
   10.6684    0.7175    7.5609 H   0  0  0  0  0
   12.2844   -2.0974    7.4886 H   0  0  0  0  0
   14.6484    0.6697    7.9357 H   0  0  0  0  0
   15.7575   -0.7184    7.7573 H   0  0  0  0  0
   15.2863    0.9755   10.0772 H   0  0  0  0  0
   17.0100   -2.0731    8.9309 H   0  0  0  0  0
   15.9902   -2.7139   10.2406 H   0  0  0  0  0
   18.8961   -2.0282   10.3248 H   0  0  0  0  0
   17.6263   -4.2855   13.4736 H   0  0  0  0  0
   15.3204   -2.6278   12.3509 H   0  0  0  0  0
   16.5417   -1.8868   13.3545 H   0  0  0  0  0
   16.6671   -2.3219   15.7441 H   0  0  0  0  0
   15.5013   -3.1553   17.7594 H   0  0  0  0  0
   12.7414   -5.3261   15.2705 H   0  0  0  0  0
   13.8989   -4.5066   13.2600 H   0  0  0  0  0
   12.7099   -5.3022   17.5275 H   0  0  0  0  0
   16.2383   -4.6276   10.9181 H   0  0  0  0  0
   17.3588   -5.5935   11.5925 H   0  0  0  0  0
  1  2  1  0  0  0
  1154  1  0  0  0
  1155  1  0  0  0
  1156  1  0  0  0
  2  3  1  0  0  0
  2157  1  0  0  0
  2158  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3159  1  0  0  0
  4160  1  0  0  0
  4161  1  0  0  0
  4162  1  0  0  0
  5 92  1  0  0  0
  5  6  1  0  0  0
  5163  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8164  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9165  1  0  0  0
 10 11  1  0  0  0
 10166  1  0  0  0
 10167  1  0  0  0
 11 12  1  0  0  0
 11168  1  0  0  0
 11169  1  0  0  0
 12 13  1  0  0  0
 12170  1  0  0  0
 12171  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15172  1  0  0  0
 15173  1  0  0  0
 16174  1  0  0  0
 16175  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20176  1  0  0  0
 20177  1  0  0  0
 21 22  1  0  0  0
 21178  1  0  0  0
 21179  1  0  0  0
 22 23  1  0  0  0
 22180  1  0  0  0
 22181  1  0  0  0
 23 24  1  0  0  0
 23182  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26183  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27184  1  0  0  0
 28 29  1  0  0  0
 28185  1  0  0  0
 28186  1  0  0  0
 29 30  1  0  0  0
 29187  1  0  0  0
 29188  1  0  0  0
 30 31  1  0  0  0
 30189  1  0  0  0
 30190  1  0  0  0
 31 32  1  0  0  0
 31191  1  0  0  0
 31192  1  0  0  0
 32193  1  0  0  0
 32194  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35195  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 36196  1  0  0  0
 37 38  1  0  0  0
 37197  1  0  0  0
 37198  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 38199  1  0  0  0
 39200  1  0  0  0
 39201  1  0  0  0
 39202  1  0  0  0
 40203  1  0  0  0
 40204  1  0  0  0
 40205  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43206  1  0  0  0
 44 50  1  0  0  0
 44 45  1  0  0  0
 44207  1  0  0  0
 45 46  1  0  0  0
 45208  1  0  0  0
 45209  1  0  0  0
 46 47  1  0  0  0
 46210  1  0  0  0
 46211  1  0  0  0
 47 48  1  0  0  0
 47212  1  0  0  0
 47213  1  0  0  0
 48 49  1  0  0  0
 48214  1  0  0  0
 48215  1  0  0  0
 49216  1  0  0  0
 49217  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 53  1  0  0  0
 52218  1  0  0  0
 53 64  1  0  0  0
 53 54  1  0  0  0
 53219  1  0  0  0
 54 55  1  0  0  0
 54220  1  0  0  0
 54221  1  0  0  0
 55 63  1  0  0  0
 55 56  2  0  0  0
 56 57  1  0  0  0
 56222  1  0  0  0
 57 58  1  0  0  0
 57223  1  0  0  0
 58 63  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59224  1  0  0  0
 60 61  2  0  0  0
 60225  1  0  0  0
 61 62  1  0  0  0
 61226  1  0  0  0
 62 63  2  0  0  0
 62227  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66228  1  0  0  0
 67 72  1  0  0  0
 67 68  1  0  0  0
 67229  1  0  0  0
 68 69  1  0  0  0
 68230  1  0  0  0
 68231  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71232  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 75  1  0  0  0
 74233  1  0  0  0
 75 80  1  0  0  0
 75 76  1  0  0  0
 75234  1  0  0  0
 76 77  1  0  0  0
 76235  1  0  0  0
 76236  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79237  1  0  0  0
 79238  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82239  1  0  0  0
 83 89  1  0  0  0
 83 84  1  0  0  0
 83240  1  0  0  0
 84 85  1  0  0  0
 84241  1  0  0  0
 84242  1  0  0  0
 85 86  1  0  0  0
 85243  1  0  0  0
 85244  1  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88245  1  0  0  0
 88246  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91247  1  0  0  0
 92 93  1  0  0  0
 92248  1  0  0  0
 93 95  1  0  0  0
 93 94  2  0  0  0
 95103  1  0  0  0
 95 96  1  0  0  0
 95249  1  0  0  0
 96 97  1  0  0  0
 96250  1  0  0  0
 96251  1  0  0  0
 97 98  1  0  0  0
 97252  1  0  0  0
 97253  1  0  0  0
 98 99  1  0  0  0
 98254  1  0  0  0
 98255  1  0  0  0
 99100  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
101256  1  0  0  0
101257  1  0  0  0
102258  1  0  0  0
102259  1  0  0  0
103104  1  0  0  0
103260  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106114  1  0  0  0
106107  1  0  0  0
106261  1  0  0  0
107108  1  0  0  0
107262  1  0  0  0
107263  1  0  0  0
108109  1  0  0  0
108264  1  0  0  0
108265  1  0  0  0
109110  1  0  0  0
109266  1  0  0  0
109267  1  0  0  0
110111  2  0  0  0
111113  1  0  0  0
111112  1  0  0  0
112268  1  0  0  0
112269  1  0  0  0
113270  1  0  0  0
113271  1  0  0  0
114115  1  0  0  0
114272  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117122  1  0  0  0
117118  1  0  0  0
117273  1  0  0  0
118119  1  0  0  0
118274  1  0  0  0
118275  1  0  0  0
119121  1  0  0  0
119120  1  0  0  0
119276  1  0  0  0
120277  1  0  0  0
120278  1  0  0  0
120279  1  0  0  0
121280  1  0  0  0
121281  1  0  0  0
121282  1  0  0  0
122123  1  0  0  0
122283  1  0  0  0
123125  1  0  0  0
123124  2  0  0  0
125133  1  0  0  0
125126  1  0  0  0
125284  1  0  0  0
126127  1  0  0  0
126285  1  0  0  0
126286  1  0  0  0
127128  2  0  0  0
127132  1  0  0  0
128129  1  0  0  0
128287  1  0  0  0
129130  2  0  0  0
129288  1  0  0  0
130131  1  0  0  0
130289  1  0  0  0
131132  2  0  0  0
131290  1  0  0  0
132291  1  0  0  0
133134  1  0  0  0
133292  1  0  0  0
134136  1  0  0  0
134135  2  0  0  0
136137  1  0  0  0
136293  1  0  0  0
136294  1  0  0  0
137138  1  0  0  0
137295  1  0  0  0
138140  1  0  0  0
138139  2  0  0  0
140141  1  0  0  0
140296  1  0  0  0
140297  1  0  0  0
141142  1  0  0  0
141298  1  0  0  0
142144  1  0  0  0
142143  2  0  0  0
144153  1  0  0  0
144145  1  0  0  0
144299  1  0  0  0
145146  1  0  0  0
145300  1  0  0  0
145301  1  0  0  0
146147  2  0  0  0
146151  1  0  0  0
147148  1  0  0  0
147302  1  0  0  0
148149  2  0  0  0
148303  1  0  0  0
149150  1  0  0  0
149152  1  0  0  0
150151  2  0  0  0
150304  1  0  0  0
151305  1  0  0  0
152306  1  0  0  0
153307  1  0  0  0
153308  1  0  0  0
M  END

>  <Chemical Name>
H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys-Trp-Asp-Asn-Gln-OH

>  <PubChem CID>
44298303

>  <Formula>
C99H155N31O23

>  <Molecular Weight>
2147.523000

>  <IUPAC Name>
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-8.9

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
29

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C99H155N31O23/c1-7-55(6)81(129-86(142)66(28-18-40-112-98(107)108)118-83(139)65(27-17-39-111-97(105)106)120-88(144)70(44-54(4)5)125-89(145)71(46-56-21-9-8-10-22-56)117-79(135)52-115-78(134)51-116-82(138)61(102)45-57-31-33-59(131)34-32-57)94(150)122-67(29-19-41-113-99(109)110)95(151)130-42-20-30-75(130)93(149)121-64(26-14-16-38-101)85(141)124-69(43-53(2)3)87(143)119-63(25-13-15-37-100)84(140)126-72(47-58-50-114-62-24-12-11-23-60(58)62)90(146)128-74(49-80(136)137)92(148)127-73(48-77(104)133)91(147)123-68(96(152)153)35-36-76(103)132/h8-12,21-24,31-34,50,53-55,61,63-75,81,114,131H,7,13-20,25-30,35-49,51-52,100-102H2,1-6H3,(H2,103,132)(H2,104,133)(H,115,134)(H,116,138)(H,117,135)(H,118,139)(H,119,143)(H,120,144)(H,121,149)(H,122,150)(H,123,147)(H,124,141)(H,125,145)(H,126,140)(H,127,148)(H,128,146)(H,129,142)(H,136,137)(H,152,153)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t55-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1

>  <InChI Key>
JMNJYGMAUMANNW-FIXZTSJVSA-N

