NP-MRD: Showing NP-Card for Anacyclamide A20P (NP0008900)

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Record Information

Version

1.0

Created at

2020-12-09 06:23:32 UTC

Updated at

2021-07-15 17:01:45 UTC

NP-MRD ID

NP0008900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anacyclamide A20P

Provided By

NPAtlas

Description

Anacyclamide A20P belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Anacyclamide A20P is found in Anabaena sp. 90. It was first documented in 2010 (PMID: 20008171). Based on a literature review very few articles have been published on Anacyclamide A20P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

281286  0  0  0  0            999 V2000
    4.6381   13.7991   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   12.3083   -0.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7220   11.6094   -0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3692   12.0415   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   10.0835   -0.9152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8524    9.7383    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    9.4342    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    9.9434    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    8.5653    0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7230    8.0474    1.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    7.4639    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    7.0676    2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    7.2492    0.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5489    6.7358    0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    6.9620   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    5.9156   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    8.3066   -0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3568    9.1572    0.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0213    8.4810    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    9.3484    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    8.1730   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    7.3949   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    6.5386   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130    7.2676   -0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2770    8.5869    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4663    8.6011    1.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7661    8.2425    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041    9.9760    1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729    6.2179    0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    4.8458    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    4.2816    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015    3.8657    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0717    4.4960    0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3869    3.9175    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7509    2.5950    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7984    4.0190   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236    2.6649    0.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    1.5077    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    1.1706    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288    0.4953   -0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5906    0.5759   -0.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0846   -0.1874   -1.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6125   -0.1048   -2.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3030   -0.7680   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7506   -0.6961   -1.1247 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6814   -0.7638    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572   -1.9905   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -2.3275   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -3.0953   -1.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2444   -3.3070   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2535   -4.2276   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4126   -4.7712   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374   -5.5519   -2.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0990   -5.5139   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2404   -6.1239   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   -5.8907    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8101   -5.0877    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6695   -4.4866    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434   -4.7114   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500   -4.2407   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505   -5.6010   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -5.9694   -2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   -6.7841   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8019   -7.2273   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9121   -8.4378    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -8.8429    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -9.1751    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607   -6.7353    0.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -6.6399    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -5.7337    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -7.4954    0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5470   -8.9601    0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7347   -9.5370    1.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5638   -9.4779    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754  -11.0011    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -7.2512    1.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -7.9029    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -8.0214    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -8.4857   -0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871   -9.8767   -0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787  -10.3505    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737  -11.1996    1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -9.8971   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9408  -10.6376   -1.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9141  -12.1253   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154  -10.3052   -2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573  -10.2045    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598  -10.3331    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268  -11.3472    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -9.4054    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0396   -9.3670    0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -8.2713    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -7.9713    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -7.3710   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6442   -7.4268   -0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0158   -8.8646   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3596   -9.2414   -0.9105 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -9.7463   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -6.0929    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -4.9642    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -4.5641    1.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -4.1673    0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9222   -3.2319    1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -2.8072    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114   -2.8390    2.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222   -2.2990    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7252   -3.4383   -0.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6005   -4.3149    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221   -5.4325    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -5.9879    1.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785   -5.3017    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5788   -5.4839    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5519   -4.6196    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2160   -3.5611    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9294   -3.3804   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -4.2544    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1386   -1.4259    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -0.0363    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    0.5800    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299    0.8332   -0.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0756    0.2947   -1.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4607    0.5283   -1.2230 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3672    1.9217   -0.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9617    2.0715   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    3.1538    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432    3.7199    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    3.7331   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3848    4.6321   -1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1875    5.6624   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    4.3411    0.7803 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    5.6538    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388    6.0027    2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    6.7762    0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8203    7.7907    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    6.3388   -0.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    7.0472   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    7.1667   -2.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    7.7304   -0.6057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1204    6.9057   -1.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0925    6.8237   -2.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    9.0845   -1.1110 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    9.8171   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   10.3347   -2.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   14.3723   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   14.1551    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   14.0554   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   12.0581    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   12.0505   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   11.9598   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   12.2251    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   11.2806   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   13.0021   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    9.6614   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    9.6961    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    9.0877   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    7.6649    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    8.1262    2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    6.3952   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    8.1687   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    6.0634    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    8.7817   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   10.1461    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    9.2400    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    8.2005    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    7.6373    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   10.0520    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    8.9430   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8158    6.9983   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5992    9.3146   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4068    9.1254    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3240    7.9027    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4230    9.1552    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2936    7.4752    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5887    7.8212   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1782   10.7787    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212   10.0073    2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852   10.2144    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    6.6263    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6985    3.7068   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120293D          

281286  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C92H138N24O27/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128)/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-/m0/s1

> <INCHI_KEY>
FWBODVUADDDRLQ-MLSYFBHISA-N

> <FORMULA>
C92H138N24O27

> <MOLECULAR_WEIGHT>
2012.257

> <EXACT_MASS>
2011.01632528

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
281

> <JCHEM_AVERAGE_POLARIZABILITY>
212.72594616404982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
28

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62aS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis[(1H-indol-3-yl)methyl]-54-methyl-21,33,36-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaoxo-dohexacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

> <JCHEM_LOGP>
-12.537038442023094

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.193939889830459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9066933167633717

> <JCHEM_PKA_STRONGEST_BASIC>
10.160558607275435

> <JCHEM_POLAR_SURFACE_AREA>
792.1200000000001

> <JCHEM_REFRACTIVITY>
503.41360000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62aS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-54-methyl-21,33,36-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaoxo-dotetracontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

281286  0  0  0  0  0  0  0  0999 V2000
    4.6381   13.7991   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   12.3083   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   11.6094   -0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3692   12.0415   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   10.0835   -0.9152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8524    9.7383    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    9.4342    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    9.9434    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    8.5653    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    8.0474    1.6685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    7.4639    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    7.0676    2.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    7.2492    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489    6.7358    0.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    6.9620   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977    5.9156   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    8.3066   -0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3568    9.1572    0.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0213    8.4810    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    9.3484    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    8.1730   -1.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    7.3949   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    6.5386   -2.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9130    7.2676   -0.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2770    8.5869    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663    8.6011    1.1709 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7661    8.2425    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041    9.9760    1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729    6.2179    0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    4.8458    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    4.2816    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8015    3.8657    0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0717    4.4960    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3869    3.9175    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7509    2.5950    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7984    4.0190   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5236    2.6649    0.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    1.5077    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    1.1706    1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288    0.4953   -0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5906    0.5759   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846   -0.1874   -1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6125   -0.1048   -2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3030   -0.7680   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7506   -0.6961   -1.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6814   -0.7638    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572   -1.9905   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -2.3275   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -3.0953   -1.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2444   -3.3070   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2535   -4.2276   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4126   -4.7712   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374   -5.5519   -2.0657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0990   -5.5139   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2404   -6.1239   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5640   -5.8907    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8101   -5.0877    1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6695   -4.4866    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3434   -4.7114   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1500   -4.2407   -1.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505   -5.6010   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441   -5.9694   -2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640   -6.7841   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8019   -7.2273   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121   -8.4378    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -8.8429    0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -9.1751    0.9260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6607   -6.7353    0.7082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -6.6399    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -5.7337    1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -7.4954    0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5470   -8.9601    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -9.5370    1.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5638   -9.4779    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754  -11.0011    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -7.2512    1.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -7.9029    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -8.0214    1.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -8.4857   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -9.8767   -0.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787  -10.3505    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737  -11.1996    1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -9.8971   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9408  -10.6376   -1.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9141  -12.1253   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154  -10.3052   -2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573  -10.2045    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598  -10.3331    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268  -11.3472    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -9.4054    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -9.3670    0.9649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -8.2713    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -7.9713    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -7.3710   -0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6442   -7.4268   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -8.8646   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3596   -9.2414   -0.9105 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264   -9.7463   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -6.0929    0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -4.9642    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -4.5641    1.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -4.1673    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -3.2319    1.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -2.8072    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8114   -2.8390    2.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222   -2.2990    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7252   -3.4383   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6005   -4.3149    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221   -5.4325    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -5.9879    1.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785   -5.3017    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5788   -5.4839    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5519   -4.6196    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2160   -3.5611    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9294   -3.3804   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -4.2544    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1386   -1.4259    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1982   -0.0363    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2312    0.5800    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299    0.8332   -0.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0756    0.2947   -1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607    0.5283   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3672    1.9217   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617    2.0715   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2764    3.1538    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432    3.7199    1.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    3.7331   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3848    4.6321   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    5.6624   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    4.3411    0.7803 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    5.6538    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4388    6.0027    2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.638  13.799  -0.410  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.818  12.308  -0.212  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.722  11.609  -1.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.369  12.041  -0.497  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.917  10.084  -0.915  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.852   9.738   0.464  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.631   9.434   1.120  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.402   9.943   2.273  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.563   8.565   0.597  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.723   8.047   1.669  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.535   7.464   1.510  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.191   7.068   2.538  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.222   7.249   0.191  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.549   6.736   0.402  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.723   6.962  -0.310  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.298   5.916  -0.778  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.355   8.307  -0.565  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.357   9.157   0.655  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.021   8.481   1.850  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.025   9.348   1.137  0.00  0.00           O+0
HETATM   21  N   UNK     0      -5.604   8.173  -1.264  0.00  0.00           N+0
HETATM   22  C   UNK     0      -6.717   7.395  -1.254  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.824   6.539  -2.251  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.913   7.268  -0.351  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.277   8.587   0.260  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.466   8.601   1.171  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.766   8.242   0.536  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.604   9.976   1.835  0.00  0.00           C+0
HETATM   29  N   UNK     0      -7.773   6.218   0.629  0.00  0.00           N+0
HETATM   30  C   UNK     0      -7.706   4.846   0.552  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.589   4.282   0.879  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.802   3.866   0.125  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.072   4.496   0.560  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.387   3.918   0.309  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.751   2.595   0.875  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.798   4.019  -1.172  0.00  0.00           C+0
HETATM   37  N   UNK     0      -8.524   2.665   0.921  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.851   1.508   0.599  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.819   1.171   1.312  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.129   0.495  -0.520  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.591   0.576  -0.802  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.085  -0.187  -1.989  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.613  -0.105  -2.154  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.303  -0.768  -1.002  0.00  0.00           C+0
HETATM   45  N   UNK     0     -13.751  -0.696  -1.125  0.00  0.00           N+0
HETATM   46  N   UNK     0      -7.681  -0.764   0.076  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.257  -1.990  -0.358  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.029  -2.328  -0.144  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.013  -3.095  -1.087  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.244  -3.307  -0.283  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.254  -4.228  -0.801  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.413  -4.771  -2.043  0.00  0.00           C+0
HETATM   53  N   UNK     0     -11.537  -5.552  -2.066  0.00  0.00           N+0
HETATM   54  C   UNK     0     -12.099  -5.514  -0.858  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.240  -6.124  -0.348  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.564  -5.891   0.980  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.810  -5.088   1.800  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.669  -4.487   1.262  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.343  -4.711  -0.042  0.00  0.00           C+0
HETATM   60  N   UNK     0      -7.150  -4.241  -1.273  0.00  0.00           N+0
HETATM   61  C   UNK     0      -7.250  -5.601  -1.409  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.244  -5.969  -2.707  0.00  0.00           O+0
HETATM   63  C   UNK     0      -7.364  -6.784  -0.547  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.802  -7.227  -0.305  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.912  -8.438   0.501  0.00  0.00           C+0
HETATM   66  O   UNK     0     -10.074  -8.843   0.834  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.862  -9.175   0.926  0.00  0.00           O+0
HETATM   68  N   UNK     0      -6.661  -6.735   0.708  0.00  0.00           N+0
HETATM   69  C   UNK     0      -5.302  -6.640   0.954  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.890  -5.734   1.774  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.240  -7.495   0.362  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.547  -8.960   0.432  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.735  -9.537   1.789  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.564  -9.478   2.710  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.175 -11.001   1.681  0.00  0.00           C+0
HETATM   76  N   UNK     0      -2.953  -7.251   1.018  0.00  0.00           N+0
HETATM   77  C   UNK     0      -1.745  -7.903   0.726  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.890  -8.021   1.677  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.315  -8.486  -0.559  0.00  0.00           C+0
HETATM   80  N   UNK     0      -0.987  -9.877  -0.324  0.00  0.00           N+0
HETATM   81  C   UNK     0       0.179 -10.351   0.314  0.00  0.00           C+0
HETATM   82  O   UNK     0       0.074 -11.200   1.250  0.00  0.00           O+0
HETATM   83  C   UNK     0       1.552  -9.897  -0.070  0.00  0.00           C+0
HETATM   84  C   UNK     0       1.941 -10.638  -1.346  0.00  0.00           C+0
HETATM   85  C   UNK     0       1.914 -12.125  -1.120  0.00  0.00           C+0
HETATM   86  O   UNK     0       1.015 -10.305  -2.311  0.00  0.00           O+0
HETATM   87  N   UNK     0       2.457 -10.204   0.989  0.00  0.00           N+0
HETATM   88  C   UNK     0       3.860 -10.333   0.893  0.00  0.00           C+0
HETATM   89  O   UNK     0       4.427 -11.347   1.451  0.00  0.00           O+0
HETATM   90  C   UNK     0       4.781  -9.405   0.202  0.00  0.00           C+0
HETATM   91  N   UNK     0       6.040  -9.367   0.965  0.00  0.00           N+0
HETATM   92  C   UNK     0       6.906  -8.271   1.008  0.00  0.00           C+0
HETATM   93  O   UNK     0       7.517  -7.971   2.062  0.00  0.00           O+0
HETATM   94  C   UNK     0       7.175  -7.371  -0.179  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.644  -7.427  -0.409  0.00  0.00           C+0
HETATM   96  C   UNK     0       9.016  -8.865  -0.674  0.00  0.00           C+0
HETATM   97  N   UNK     0      10.360  -9.241  -0.911  0.00  0.00           N+0
HETATM   98  O   UNK     0       8.126  -9.746  -0.690  0.00  0.00           O+0
HETATM   99  N   UNK     0       6.651  -6.093   0.213  0.00  0.00           N+0
HETATM  100  C   UNK     0       7.311  -4.964   0.723  0.00  0.00           C+0
HETATM  101  O   UNK     0       6.962  -4.564   1.899  0.00  0.00           O+0
HETATM  102  C   UNK     0       8.370  -4.167   0.064  0.00  0.00           C+0
HETATM  103  N   UNK     0       8.922  -3.232   1.022  0.00  0.00           N+0
HETATM  104  C   UNK     0      10.247  -2.807   1.123  0.00  0.00           C+0
HETATM  105  O   UNK     0      10.811  -2.839   2.266  0.00  0.00           O+0
HETATM  106  C   UNK     0      11.122  -2.299   0.006  0.00  0.00           C+0
HETATM  107  C   UNK     0      11.725  -3.438  -0.755  0.00  0.00           C+0
HETATM  108  C   UNK     0      12.601  -4.315   0.048  0.00  0.00           C+0
HETATM  109  C   UNK     0      12.122  -5.433   0.738  0.00  0.00           C+0
HETATM  110  N   UNK     0      13.142  -5.988   1.407  0.00  0.00           N+0
HETATM  111  C   UNK     0      14.278  -5.302   1.201  0.00  0.00           C+0
HETATM  112  C   UNK     0      15.579  -5.484   1.647  0.00  0.00           C+0
HETATM  113  C   UNK     0      16.552  -4.620   1.244  0.00  0.00           C+0
HETATM  114  C   UNK     0      16.216  -3.561   0.383  0.00  0.00           C+0
HETATM  115  C   UNK     0      14.929  -3.380  -0.058  0.00  0.00           C+0
HETATM  116  C   UNK     0      13.937  -4.254   0.349  0.00  0.00           C+0
HETATM  117  N   UNK     0      12.139  -1.426   0.581  0.00  0.00           N+0
HETATM  118  C   UNK     0      12.198  -0.036   0.532  0.00  0.00           C+0
HETATM  119  O   UNK     0      12.231   0.580   1.672  0.00  0.00           O+0
HETATM  120  C   UNK     0      12.230   0.833  -0.655  0.00  0.00           C+0
HETATM  121  C   UNK     0      13.076   0.295  -1.789  0.00  0.00           C+0
HETATM  122  C   UNK     0      14.461   0.528  -1.223  0.00  0.00           C+0
HETATM  123  C   UNK     0      14.367   1.922  -0.660  0.00  0.00           C+0
HETATM  124  N   UNK     0      12.962   2.071  -0.323  0.00  0.00           N+0
HETATM  125  C   UNK     0      12.276   3.154   0.247  0.00  0.00           C+0
HETATM  126  O   UNK     0      12.743   3.720   1.289  0.00  0.00           O+0
HETATM  127  C   UNK     0      10.991   3.733  -0.281  0.00  0.00           C+0
HETATM  128  C   UNK     0      11.385   4.632  -1.411  0.00  0.00           C+0
HETATM  129  O   UNK     0      12.188   5.662  -0.914  0.00  0.00           O+0
HETATM  130  N   UNK     0      10.237   4.341   0.780  0.00  0.00           N+0
HETATM  131  C   UNK     0      10.049   5.654   1.147  0.00  0.00           C+0
HETATM  132  O   UNK     0      10.439   6.003   2.334  0.00  0.00           O+0
HETATM  133  C   UNK     0       9.449   6.776   0.378  0.00  0.00           C+0
HETATM  134  C   UNK     0       8.820   7.791   1.314  0.00  0.00           C+0
HETATM  135  N   UNK     0       8.502   6.339  -0.620  0.00  0.00           N+0
HETATM  136  C   UNK     0       7.493   7.047  -1.255  0.00  0.00           C+0
HETATM  137  O   UNK     0       7.507   7.167  -2.527  0.00  0.00           O+0
HETATM  138  C   UNK     0       6.315   7.730  -0.606  0.00  0.00           C+0
HETATM  139  C   UNK     0       5.120   6.906  -1.070  0.00  0.00           C+0
HETATM  140  O   UNK     0       5.093   6.824  -2.441  0.00  0.00           O+0
HETATM  141  N   UNK     0       6.300   9.085  -1.111  0.00  0.00           N+0
HETATM  142  C   UNK     0       5.200   9.817  -1.589  0.00  0.00           C+0
HETATM  143  O   UNK     0       5.297  10.335  -2.764  0.00  0.00           O+0
HETATM  144  H   UNK     0       5.516  14.372  -0.016  0.00  0.00           H+0
HETATM  145  H   UNK     0       3.762  14.155   0.158  0.00  0.00           H+0
HETATM  146  H   UNK     0       4.575  14.055  -1.492  0.00  0.00           H+0
HETATM  147  H   UNK     0       4.678  12.058   0.856  0.00  0.00           H+0
HETATM  148  H   UNK     0       5.817  12.050  -0.595  0.00  0.00           H+0
HETATM  149  H   UNK     0       3.817  11.960  -2.051  0.00  0.00           H+0
HETATM  150  H   UNK     0       2.411  12.225   0.593  0.00  0.00           H+0
HETATM  151  H   UNK     0       1.634  11.281  -0.775  0.00  0.00           H+0
HETATM  152  H   UNK     0       2.060  13.002  -1.010  0.00  0.00           H+0
HETATM  153  H   UNK     0       3.050   9.661  -1.478  0.00  0.00           H+0
HETATM  154  H   UNK     0       4.740   9.696   1.050  0.00  0.00           H+0
HETATM  155  H   UNK     0       0.991   9.088  -0.182  0.00  0.00           H+0
HETATM  156  H   UNK     0       2.005   7.665   0.133  0.00  0.00           H+0
HETATM  157  H   UNK     0       1.101   8.126   2.641  0.00  0.00           H+0
HETATM  158  H   UNK     0      -0.663   6.395  -0.318  0.00  0.00           H+0
HETATM  159  H   UNK     0      -1.137   8.169  -0.377  0.00  0.00           H+0
HETATM  160  H   UNK     0      -2.604   6.063   1.254  0.00  0.00           H+0
HETATM  161  H   UNK     0      -3.556   8.782  -1.226  0.00  0.00           H+0
HETATM  162  H   UNK     0      -4.778  10.146   0.503  0.00  0.00           H+0
HETATM  163  H   UNK     0      -5.667   9.240   2.323  0.00  0.00           H+0
HETATM  164  H   UNK     0      -4.271   8.200   2.637  0.00  0.00           H+0
HETATM  165  H   UNK     0      -5.629   7.637   1.553  0.00  0.00           H+0
HETATM  166  H   UNK     0      -2.592  10.052   0.565  0.00  0.00           H+0
HETATM  167  H   UNK     0      -5.637   8.943  -2.092  0.00  0.00           H+0
HETATM  168  H   UNK     0      -8.816   6.998  -0.974  0.00  0.00           H+0
HETATM  169  H   UNK     0      -8.599   9.315  -0.586  0.00  0.00           H+0
HETATM  170  H   UNK     0      -7.407   9.125   0.675  0.00  0.00           H+0
HETATM  171  H   UNK     0      -9.324   7.903   2.036  0.00  0.00           H+0
HETATM  172  H   UNK     0     -11.423   9.155   0.459  0.00  0.00           H+0
HETATM  173  H   UNK     0     -11.294   7.475   1.129  0.00  0.00           H+0
HETATM  174  H   UNK     0     -10.589   7.821  -0.485  0.00  0.00           H+0
HETATM  175  H   UNK     0      -9.178  10.779   1.231  0.00  0.00           H+0
HETATM  176  H   UNK     0      -9.121  10.007   2.829  0.00  0.00           H+0
HETATM  177  H   UNK     0     -10.685  10.214   1.999  0.00  0.00           H+0
HETATM  178  H   UNK     0      -7.668   6.626   1.645  0.00  0.00           H+0
HETATM  179  H   UNK     0      -8.698   3.707  -0.948  0.00  0.00           H+0
HETATM  180  H   UNK     0      -9.995   4.598   1.716  0.00  0.00           H+0
HETATM  181  H   UNK     0     -10.052   5.611   0.293  0.00  0.00           H+0
HETATM  182  H   UNK     0     -12.142   4.664   0.786  0.00  0.00           H+0
HETATM  183  H   UNK     0     -12.146   1.914   0.059  0.00  0.00           H+0
HETATM  184  H   UNK     0     -10.973   2.099   1.462  0.00  0.00           H+0
HETATM  185  H   UNK     0     -12.692   2.705   1.524  0.00  0.00           H+0
HETATM  186  H   UNK     0     -12.903   3.820  -1.175  0.00  0.00           H+0
HETATM  187  H   UNK     0     -11.656   5.057  -1.467  0.00  0.00           H+0
HETATM  188  H   UNK     0     -11.344   3.251  -1.794  0.00  0.00           H+0
HETATM  189  H   UNK     0      -8.875   2.759   1.936  0.00  0.00           H+0
HETATM  190  H   UNK     0      -7.553   0.748  -1.396  0.00  0.00           H+0
HETATM  191  H   UNK     0     -10.195   0.332   0.111  0.00  0.00           H+0
HETATM  192  H   UNK     0      -9.809   1.647  -1.007  0.00  0.00           H+0
HETATM  193  H   UNK     0      -9.866  -1.239  -2.053  0.00  0.00           H+0
HETATM  194  H   UNK     0      -9.717   0.318  -2.954  0.00  0.00           H+0
HETATM  195  H   UNK     0     -11.957   0.950  -2.194  0.00  0.00           H+0
HETATM  196  H   UNK     0     -11.856  -0.614  -3.105  0.00  0.00           H+0
HETATM  197  H   UNK     0     -12.019  -0.383  -0.032  0.00  0.00           H+0
HETATM  198  H   UNK     0     -12.054  -1.869  -1.026  0.00  0.00           H+0
HETATM  199  H   UNK     0     -14.136  -1.563  -1.575  0.00  0.00           H+0
HETATM  200  H   UNK     0     -14.080   0.175  -1.583  0.00  0.00           H+0
HETATM  201  H   UNK     0      -7.673  -0.642   1.184  0.00  0.00           H+0
HETATM  202  H   UNK     0      -8.289  -2.644  -2.071  0.00  0.00           H+0
HETATM  203  H   UNK     0      -9.774  -2.346  -0.041  0.00  0.00           H+0
HETATM  204  H   UNK     0      -8.974  -3.680   0.761  0.00  0.00           H+0
HETATM  205  H   UNK     0      -9.760  -4.628  -2.900  0.00  0.00           H+0
HETATM  206  H   UNK     0     -11.891  -6.088  -2.887  0.00  0.00           H+0
HETATM  207  H   UNK     0     -13.878  -6.757  -0.944  0.00  0.00           H+0
HETATM  208  H   UNK     0     -14.442  -6.348   1.426  0.00  0.00           H+0
HETATM  209  H   UNK     0     -13.058  -4.896   2.841  0.00  0.00           H+0
HETATM  210  H   UNK     0     -11.055  -3.853   1.871  0.00  0.00           H+0
HETATM  211  H   UNK     0      -6.085  -3.872  -1.363  0.00  0.00           H+0
HETATM  212  H   UNK     0      -6.916  -7.672  -1.084  0.00  0.00           H+0
HETATM  213  H   UNK     0      -9.358  -7.298  -1.232  0.00  0.00           H+0
HETATM  214  H   UNK     0      -9.194  -6.419   0.405  0.00  0.00           H+0
HETATM  215  H   UNK     0      -7.870 -10.174   1.099  0.00  0.00           H+0
HETATM  216  H   UNK     0      -7.285  -6.775   1.583  0.00  0.00           H+0
HETATM  217  H   UNK     0      -4.145  -7.240  -0.730  0.00  0.00           H+0
HETATM  218  H   UNK     0      -5.434  -9.235  -0.215  0.00  0.00           H+0
HETATM  219  H   UNK     0      -3.715  -9.565  -0.042  0.00  0.00           H+0
HETATM  220  H   UNK     0      -5.568  -9.007   2.322  0.00  0.00           H+0
HETATM  221  H   UNK     0      -2.684 -10.063   2.330  0.00  0.00           H+0
HETATM  222  H   UNK     0      -3.290  -8.488   3.054  0.00  0.00           H+0
HETATM  223  H   UNK     0      -3.866 -10.055   3.638  0.00  0.00           H+0
HETATM  224  H   UNK     0      -5.407 -11.273   0.653  0.00  0.00           H+0
HETATM  225  H   UNK     0      -6.075 -11.171   2.317  0.00  0.00           H+0
HETATM  226  H   UNK     0      -4.325 -11.657   2.004  0.00  0.00           H+0
HETATM  227  H   UNK     0      -2.982  -6.495   1.778  0.00  0.00           H+0
HETATM  228  H   UNK     0      -2.096  -8.411  -1.339  0.00  0.00           H+0
HETATM  229  H   UNK     0      -0.412  -7.914  -0.896  0.00  0.00           H+0
HETATM  230  H   UNK     0      -1.688 -10.595  -0.667  0.00  0.00           H+0
HETATM  231  H   UNK     0       1.598  -8.820  -0.272  0.00  0.00           H+0
HETATM  232  H   UNK     0       2.946 -10.342  -1.650  0.00  0.00           H+0
HETATM  233  H   UNK     0       2.837 -12.532  -0.684  0.00  0.00           H+0
HETATM  234  H   UNK     0       1.058 -12.422  -0.471  0.00  0.00           H+0
HETATM  235  H   UNK     0       1.744 -12.613  -2.099  0.00  0.00           H+0
HETATM  236  H   UNK     0       0.357 -11.034  -2.459  0.00  0.00           H+0
HETATM  237  H   UNK     0       2.062 -10.363   1.974  0.00  0.00           H+0
HETATM  238  H   UNK     0       4.316  -8.412   0.118  0.00  0.00           H+0
HETATM  239  H   UNK     0       5.086  -9.841  -0.784  0.00  0.00           H+0
HETATM  240  H   UNK     0       6.267 -10.232   1.504  0.00  0.00           H+0
HETATM  241  H   UNK     0       6.623  -7.814  -1.036  0.00  0.00           H+0
HETATM  242  H   UNK     0       8.949  -6.920  -1.373  0.00  0.00           H+0
HETATM  243  H   UNK     0       9.217  -7.130   0.462  0.00  0.00           H+0
HETATM  244  H   UNK     0      10.733 -10.089  -0.440  0.00  0.00           H+0
HETATM  245  H   UNK     0      10.957  -8.684  -1.529  0.00  0.00           H+0
HETATM  246  H   UNK     0       5.588  -6.010   0.098  0.00  0.00           H+0
HETATM  247  H   UNK     0       7.984  -3.537  -0.770  0.00  0.00           H+0
HETATM  248  H   UNK     0       9.126  -4.895  -0.283  0.00  0.00           H+0
HETATM  249  H   UNK     0       8.206  -2.840   1.716  0.00  0.00           H+0
HETATM  250  H   UNK     0      10.470  -1.717  -0.669  0.00  0.00           H+0
HETATM  251  H   UNK     0      12.415  -2.981  -1.527  0.00  0.00           H+0
HETATM  252  H   UNK     0      10.982  -3.986  -1.369  0.00  0.00           H+0
HETATM  253  H   UNK     0      11.111  -5.797   0.746  0.00  0.00           H+0
HETATM  254  H   UNK     0      13.053  -6.846   2.016  0.00  0.00           H+0
HETATM  255  H   UNK     0      15.808  -6.311   2.302  0.00  0.00           H+0
HETATM  256  H   UNK     0      17.574  -4.745   1.580  0.00  0.00           H+0
HETATM  257  H   UNK     0      17.025  -2.886   0.087  0.00  0.00           H+0
HETATM  258  H   UNK     0      14.654  -2.545  -0.726  0.00  0.00           H+0
HETATM  259  H   UNK     0      12.898  -1.951   1.110  0.00  0.00           H+0
HETATM  260  H   UNK     0      11.203   1.040  -0.975  0.00  0.00           H+0
HETATM  261  H   UNK     0      12.934  -0.766  -1.916  0.00  0.00           H+0
HETATM  262  H   UNK     0      12.944   0.906  -2.707  0.00  0.00           H+0
HETATM  263  H   UNK     0      15.263   0.490  -1.958  0.00  0.00           H+0
HETATM  264  H   UNK     0      14.691  -0.182  -0.398  0.00  0.00           H+0
HETATM  265  H   UNK     0      14.962   1.925   0.285  0.00  0.00           H+0
HETATM  266  H   UNK     0      14.774   2.689  -1.319  0.00  0.00           H+0
HETATM  267  H   UNK     0      10.434   2.879  -0.708  0.00  0.00           H+0
HETATM  268  H   UNK     0      12.107   4.027  -2.042  0.00  0.00           H+0
HETATM  269  H   UNK     0      10.605   4.935  -2.098  0.00  0.00           H+0
HETATM  270  H   UNK     0      12.308   5.636   0.048  0.00  0.00           H+0
HETATM  271  H   UNK     0       9.743   3.604   1.397  0.00  0.00           H+0
HETATM  272  H   UNK     0      10.253   7.372  -0.146  0.00  0.00           H+0
HETATM  273  H   UNK     0       8.121   7.374   2.039  0.00  0.00           H+0
HETATM  274  H   UNK     0       8.489   8.648   0.729  0.00  0.00           H+0
HETATM  275  H   UNK     0       9.692   8.172   1.924  0.00  0.00           H+0
HETATM  276  H   UNK     0       8.616   5.311  -0.889  0.00  0.00           H+0
HETATM  277  H   UNK     0       6.331   7.657   0.479  0.00  0.00           H+0
HETATM  278  H   UNK     0       5.305   5.855  -0.700  0.00  0.00           H+0
HETATM  279  H   UNK     0       4.174   7.201  -0.605  0.00  0.00           H+0
HETATM  280  H   UNK     0       4.170   6.737  -2.797  0.00  0.00           H+0
HETATM  281  H   UNK     0       7.270   9.548  -1.098  0.00  0.00           H+0
CONECT    1    2  144  145  146                                             
CONECT    2    1    3  147  148                                             
CONECT    3    2    4    5  149                                             
CONECT    4    3  150  151  152                                             
CONECT    5    3    6  142  153                                             
CONECT    6    5    7  154                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10  155  156                                             
CONECT   10    9   11  157                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14  158  159                                             
CONECT   14   13   15  160                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21  161                                             
CONECT   18   17   19   20  162                                             
CONECT   19   18  163  164  165                                             
CONECT   20   18  166                                                       
CONECT   21   17   22  167                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29  168                                             
CONECT   25   24   26  169  170                                             
CONECT   26   25   27   28  171                                             
CONECT   27   26  172  173  174                                             
CONECT   28   26  175  176  177                                             
CONECT   29   24   30  178                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37  179                                             
CONECT   33   32   34  180  181                                             
CONECT   34   33   35   36  182                                             
CONECT   35   34  183  184  185                                             
CONECT   36   34  186  187  188                                             
CONECT   37   32   38  189                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46  190                                             
CONECT   41   40   42  191  192                                             
CONECT   42   41   43  193  194                                             
CONECT   43   42   44  195  196                                             
CONECT   44   43   45  197  198                                             
CONECT   45   44  199  200                                                  
CONECT   46   40   47  201                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60  202                                             
CONECT   50   49   51  203  204                                             
CONECT   51   50   52   59                                                  
CONECT   52   51   53  205                                                  
CONECT   53   52   54  206                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56  207                                                  
CONECT   56   55   57  208                                                  
CONECT   57   56   58  209                                                  
CONECT   58   57   59  210                                                  
CONECT   59   58   51   54                                                  
CONECT   60   49   61  211                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   68  212                                             
CONECT   64   63   65  213  214                                             
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65  215                                                       
CONECT   68   63   69  216                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   76  217                                             
CONECT   72   71   73  218  219                                             
CONECT   73   72   74   75  220                                             
CONECT   74   73  221  222  223                                             
CONECT   75   73  224  225  226                                             
CONECT   76   71   77  227                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80  228  229                                             
CONECT   80   79   81  230                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   87  231                                             
CONECT   84   83   85   86  232                                             
CONECT   85   84  233  234  235                                             
CONECT   86   84  236                                                       
CONECT   87   83   88  237                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91  238  239                                             
CONECT   91   90   92  240                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   99  241                                             
CONECT   95   94   96  242  243                                             
CONECT   96   95   97   98                                                  
CONECT   97   96  244  245                                                  
CONECT   98   96                                                            
CONECT   99   94  100  246                                                  
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103  247  248                                             
CONECT  103  102  104  249                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107  117  250                                             
CONECT  107  106  108  251  252                                             
CONECT  108  107  109  116                                                  
CONECT  109  108  110  253                                                  
CONECT  110  109  111  254                                                  
CONECT  111  110  112  116                                                  
CONECT  112  111  113  255                                                  
CONECT  113  112  114  256                                                  
CONECT  114  113  115  257                                                  
CONECT  115  114  116  258                                                  
CONECT  116  115  108  111                                                  
CONECT  117  106  118  259                                                  
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118  121  124  260                                             
CONECT  121  120  122  261  262                                             
CONECT  122  121  123  263  264                                             
CONECT  123  122  124  265  266                                             
CONECT  124  123  125  120                                                  
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125  128  130  267                                             
CONECT  128  127  129  268  269                                             
CONECT  129  128  270                                                       
CONECT  130  127  131  271                                                  
CONECT  131  130  132  133                                                  
CONECT  132  131                                                            
CONECT  133  131  134  135  272                                             
CONECT  134  133  273  274  275                                             
CONECT  135  133  136  276                                                  
CONECT  136  135  137  138                                                  
CONECT  137  136                                                            
CONECT  138  136  139  141  277                                             
CONECT  139  138  140  278  279                                             
CONECT  140  139  280                                                       
CONECT  141  138  142  281                                                  
CONECT  142  141  143    5                                                  
CONECT  143  142                                                            
CONECT  144    1                                                            
CONECT  145    1                                                            
CONECT  146    1                                                            
CONECT  147    2                                                            
CONECT  148    2                                                            
CONECT  149    3                                                            
CONECT  150    4                                                            
CONECT  151    4                                                            
CONECT  152    4                                                            
CONECT  153    5                                                            
CONECT  154    6                                                            
CONECT  155    9                                                            
CONECT  156    9                                                            
CONECT  157   10                                                            
CONECT  158   13                                                            
CONECT  159   13                                                            
CONECT  160   14                                                            
CONECT  161   17                                                            
CONECT  162   18                                                            
CONECT  163   19                                                            
CONECT  164   19                                                            
CONECT  165   19                                                            
CONECT  166   20                                                            
CONECT  167   21                                                            
CONECT  168   24                                                            
CONECT  169   25                                                            
CONECT  170   25                                                            
CONECT  171   26                                                            
CONECT  172   27                                                            
CONECT  173   27                                                            
CONECT  174   27                                                            
CONECT  175   28                                                            
CONECT  176   28                                                            
CONECT  177   28                                                            
CONECT  178   29                                                            
CONECT  179   32                                                            
CONECT  180   33                                                            
CONECT  181   33                                                            
CONECT  182   34                                                            
CONECT  183   35                                                            
CONECT  184   35                                                            
CONECT  185   35                                                            
CONECT  186   36                                                            
CONECT  187   36                                                            
CONECT  188   36                                                            
CONECT  189   37                                                            
CONECT  190   40                                                            
CONECT  191   41                                                            
CONECT  192   41                                                            
CONECT  193   42                                                            
CONECT  194   42                                                            
CONECT  195   43                                                            
CONECT  196   43                                                            
CONECT  197   44                                                            
CONECT  198   44                                                            
CONECT  199   45                                                            
CONECT  200   45                                                            
CONECT  201   46                                                            
CONECT  202   49                                                            
CONECT  203   50                                                            
CONECT  204   50                                                            
CONECT  205   52                                                            
CONECT  206   53                                                            
CONECT  207   55                                                            
CONECT  208   56                                                            
CONECT  209   57                                                            
CONECT  210   58                                                            
CONECT  211   60                                                            
CONECT  212   63                                                            
CONECT  213   64                                                            
CONECT  214   64                                                            
CONECT  215   67                                                            
CONECT  216   68                                                            
CONECT  217   71                                                            
CONECT  218   72                                                            
CONECT  219   72                                                            
CONECT  220   73                                                            
CONECT  221   74                                                            
CONECT  222   74                                                            
CONECT  223   74                                                            
CONECT  224   75                                                            
CONECT  225   75                                                            
CONECT  226   75                                                            
CONECT  227   76                                                            
CONECT  228   79                                                            
CONECT  229   79                                                            
CONECT  230   80                                                            
CONECT  231   83                                                            
CONECT  232   84                                                            
CONECT  233   85                                                            
CONECT  234   85                                                            
CONECT  235   85                                                            
CONECT  236   86                                                            
CONECT  237   87                                                            
CONECT  238   90                                                            
CONECT  239   90                                                            
CONECT  240   91                                                            
CONECT  241   94                                                            
CONECT  242   95                                                            
CONECT  243   95                                                            
CONECT  244   97                                                            
CONECT  245   97                                                            
CONECT  246   99                                                            
CONECT  247  102                                                            
CONECT  248  102                                                            
CONECT  249  103                                                            
CONECT  250  106                                                            
CONECT  251  107                                                            
CONECT  252  107                                                            
CONECT  253  109                                                            
CONECT  254  110                                                            
CONECT  255  112                                                            
CONECT  256  113                                                            
CONECT  257  114                                                            
CONECT  258  115                                                            
CONECT  259  117                                                            
CONECT  260  120                                                            
CONECT  261  121                                                            
CONECT  262  121                                                            
CONECT  263  122                                                            
CONECT  264  122                                                            
CONECT  265  123                                                            
CONECT  266  123                                                            
CONECT  267  127                                                            
CONECT  268  128                                                            
CONECT  269  128                                                            
CONECT  270  129                                                            
CONECT  271  130                                                            
CONECT  272  133                                                            
CONECT  273  134                                                            
CONECT  274  134                                                            
CONECT  275  134                                                            
CONECT  276  135                                                            
CONECT  277  138                                                            
CONECT  278  139                                                            
CONECT  279  139                                                            
CONECT  280  140                                                            
CONECT  281  141                                                            
MASTER        0    0    0    0    0    0    0    0  281    0  572    0
END

RDKit          3D

281286  0  0  0  0  0  0  0  0999 V2000
    4.6381   13.7991   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   12.3083   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   11.6094   -0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3692   12.0415   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   10.0835   -0.9152 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8524    9.7383    0.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    9.4342    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

2-[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62AS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-nonadecahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis[(1H-indol-3-yl)methyl]-54-methyl-21,33,36-tris(2-methylpropyl)-58-oxo-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,33H,36H,39H,42H,45H,48H,51H,54H,57H,58H,60H,61H,62H,62ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetate

Generator

Chemical Formula

C₉₂H₁₃₈N₂₄O₂₇

Average Mass

2012.2570 Da

Monoisotopic Mass

2011.01633 Da

IUPAC Name

2-[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62aS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis[(1H-indol-3-yl)methyl]-54-methyl-21,33,36-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaoxo-dohexacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

Traditional Name

[(3S,9S,15S,21S,24S,27S,30S,33S,36S,39S,48S,51S,54S,57S,62aS)-30-(4-aminobutyl)-48-[(2S)-butan-2-yl]-9-(carbamoylmethyl)-15,39-bis[(1R)-1-hydroxyethyl]-51,57-bis(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-54-methyl-21,33,36-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaoxo-dotetracontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosaazacyclohexacontan-24-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)[C@@H](C)O

InChI Identifier

InChI=1S/C92H138N24O27/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128)/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-/m0/s1

InChI Key

FWBODVUADDDRLQ-MLSYFBHISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anabaena sp. 90	NPAtlas	20008171

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Amino acid
Secondary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-13	ChemAxon
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	28	ChemAxon
Polar Surface Area	792.12 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	503.41 m³·mol⁻¹	ChemAxon
Polarizability	212.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028844

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Leikoski N, Fewer DP, Jokela J, Wahlsten M, Rouhiainen L, Sivonen K: Highly diverse cyanobactins in strains of the genus Anabaena. Appl Environ Microbiol. 2010 Feb;76(3):701-9. doi: 10.1128/AEM.01061-09. Epub 2009 Dec 11. [PubMed:20008171 ]

Showing NP-Card for Anacyclamide A20P (NP0008900)

MOL for NP0008900 (Anacyclamide A20P)

3D MOL for NP0008900 (Anacyclamide A20P)

3D SDF for NP0008900 (Anacyclamide A20P)

3D-SDF for NP0008900 (Anacyclamide A20P)

PDB for NP0008900 (Anacyclamide A20P)

3D PDB for NP0008900 (Anacyclamide A20P)

SMILES for NP0008900 (Anacyclamide A20P)

INCHI for NP0008900 (Anacyclamide A20P)

Structure for NP0008900 (Anacyclamide A20P)

3D Structure for NP0008900 (Anacyclamide A20P)