NP-MRD: Showing NP-Card for Nodulisporic acid A4 (NP0005506)

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Record Information

Version

2.0

Created at

2020-12-09 02:44:20 UTC

Updated at

2021-07-15 16:52:12 UTC

NP-MRD ID

NP0005506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nodulisporic acid A4

Provided By

NPAtlas

Description

Nodulisporic Acid A4 is also known as nodulispate A4. Nodulisporic acid A4 is found in Nodulisporium sp. Based on a literature review very few articles have been published on Nodulisporic Acid A4.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

105112  0  0  0  0            999 V2000
    0.3313   -4.3490   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -3.3946   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.4539    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.3939   -0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5016   -2.6590   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -3.7141   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.4252   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -0.9055    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.4214    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.2593    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.7230    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    1.1175    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.0450   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.0198   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.5758   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.5216   -0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5546    1.1258   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    1.6442    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    2.4675    0.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8971    1.5198    0.4469 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7871    0.3253   -0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000   -0.5293   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2937   -1.0391    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.2170   -0.7484 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2225    0.7292   -2.1630 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5394    1.3833   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    2.6605   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    3.4875   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104    3.2626   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    2.5841   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    4.5909   -3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.7664   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8364   -2.9405   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.7305   -2.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4341   -1.6086   -1.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4913   -0.4477   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2610   -0.9298    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.3278    0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6221    0.7055    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    1.7969    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.6663    2.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7644    1.4004    3.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173    2.9675    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    0.6729    1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.5500    1.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2865   -1.4193    2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -1.2877    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -0.6150    1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5326   -1.5602    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3761   -2.7779    1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -5.1125   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -4.3586   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -3.8068    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -4.2023    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -2.5016    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.5001   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.2805    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.9492   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.3363   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.5533   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.2082    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.1246    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.1567   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    2.0926    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2826    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.6830   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.2670    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -1.3659    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.9803    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -0.5214   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    1.0017   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.1443   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.4661   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.8410   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    3.2088   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    4.5392   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    3.4402   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    4.8492   -3.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.8772   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -3.6881   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.9720   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.7216   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -2.5671   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.6774   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.7699    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.0366    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4739    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    2.9693    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.9086   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787    2.7600    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824    0.8680    3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    2.3493    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    0.8733    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581    3.2505    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    2.9055    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9596    3.8093    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3476   -1.2490    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.3303    3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440   -2.4687    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -2.3450    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.2987    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -0.8145   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.9293    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.6383   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.6183    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 18 38  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 14  4  1  0  0  0  0
 36 16  1  0  0  0  0
 48 39  1  0  0  0  0
 15  7  1  0  0  0  0
 36 21  1  0  0  0  0
 49  8  1  0  0  0  0
 15 11  2  0  0  0  0
 38 12  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  6  0  0  0
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M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
    0.3313   -4.3490   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -3.3946   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.4539    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.3939   -0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5016   -2.6590   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -3.7141   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2210   -0.9055    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.4214    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000   -0.5293   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5394    1.3833   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9104    3.2626   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    2.5841   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9140   -1.7664   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8364   -2.9405   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.7305   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.6086   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.4477   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2610   -0.9298    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

105112  0  0  0  0            999 V2000
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   -8.1440   -2.4687    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -2.3450    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.2987    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -0.8145   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.9293    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.6383   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.6183    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
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  9 39  1  0  0  0  0
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 14  4  1  0  0  0  0
 36 16  1  0  0  0  0
 48 39  1  0  0  0  0
 15  7  1  0  0  0  0
 36 21  1  0  0  0  0
 49  8  1  0  0  0  0
 15 11  2  0  0  0  0
 38 12  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  6  0  0  0
 10 57  1  0  0  0  0
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 17 60  1  0  0  0  0
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 47100  1  0  0  0  0
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 47102  1  0  0  0  0
 48103  1  1  0  0  0
 49104  1  6  0  0  0
 50105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C3=C(N4C5=C3C([H])=C3C6=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]6([H])[C@]([H])(O[H])C3=C5C(=O)[C@]4([H])C(=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]21C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H55NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h12,19-20,23,28-29,32-33,35,45-46H,1,11,13-18H2,2-10H3,(H,48,49)/b22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1

> <INCHI_KEY>
RQRLQCQHVHFUJZ-QGLQQYJRSA-N

> <FORMULA>
C43H55NO6

> <MOLECULAR_WEIGHT>
681.914

> <EXACT_MASS>
681.402938495

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.13887276909061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.962272792333335

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.737382807681612

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.750519207600399

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6569459140535788

> <JCHEM_POLAR_SURFACE_AREA>
108.99000000000001

> <JCHEM_REFRACTIVITY>
196.91320000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
    0.3313   -4.3490   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -3.3946   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.4539    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.3939   -0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5016   -2.6590   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -3.7141   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.4252   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -0.9055    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.4214    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.2593    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.7230    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    1.1175    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.0450   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.0198   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.5758   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.5216   -0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5546    1.1258   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    1.6442    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    2.4675    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5198    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.3253   -0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000   -0.5293   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2937   -1.0391    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.2170   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.7292   -2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    1.3833   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    2.6605   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    3.4875   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104    3.2626   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    2.5841   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    4.5909   -3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.7664   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8364   -2.9405   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.7305   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.6086   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.4477   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2610   -0.9298    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.3278    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    0.7055    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    1.7969    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.6663    2.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7644    1.4004    3.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173    2.9675    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    0.6729    1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.5500    1.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2865   -1.4193    2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -1.2877    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -0.6150    1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5326   -1.5602    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3761   -2.7779    1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -5.1125   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -4.3586   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -3.8068    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -4.2023    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -2.5016    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.5001   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.2805    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.9492   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.3363   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.5533   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.2082    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.1246    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.1567   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    2.0926    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2826    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.6830   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.2670    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -1.3659    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.9803    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -0.5214   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    1.0017   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.1443   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.4661   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.8410   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    3.2088   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    4.5392   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    3.4402   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    4.8492   -3.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.8772   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -3.6881   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.9720   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.7216   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -2.5671   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.6774   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.7699    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.0366    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4739    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    2.9693    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.9086   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787    2.7600    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824    0.8680    3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    2.3493    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    0.8733    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581    3.2505    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    2.9055    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9596    3.8093    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3476   -1.2490    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.3303    3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440   -2.4687    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -2.3450    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.2987    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -0.8145   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.9293    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.6383   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.6183    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 18 38  1  0
  9 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  1
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 14  4  1  0
 36 16  1  0
 48 39  1  0
 15  7  1  0
 36 21  1  0
 49  8  1  0
 15 11  2  0
 38 12  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  6
 10 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  1
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  6
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 31 78  1  0
 32 79  1  6
 33 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
 47102  1  0
 48103  1  1
 49104  1  6
 50105  1  0
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       0.331  -4.349  -0.851  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.283  -3.395  -0.136  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.146  -3.454   1.325  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.055  -2.394  -0.890  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.502  -2.659  -0.523  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.166  -3.714  -0.618  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.024  -1.425  -0.016  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.221  -0.906   0.480  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.279   0.421   0.902  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.169   1.259   0.845  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.977   0.723   0.348  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.693   1.117   0.126  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.026   0.045  -0.394  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.834  -1.020  -0.493  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.977  -0.576  -0.049  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.388   0.522  -0.599  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.555   1.126  -1.990  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.492   1.644   0.440  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.714   2.467   0.311  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.897   1.520   0.447  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.787   0.325  -0.430  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.000  -0.529  -0.324  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.294  -1.039   1.076  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.219   0.217  -0.748  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.223   0.729  -2.163  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.539   1.383  -2.356  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.607   2.660  -2.684  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.365   3.487  -2.871  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.910   3.263  -2.864  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.939   2.584  -2.710  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.011   4.591  -3.206  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.914  -1.766  -1.200  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.836  -2.941  -0.439  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.668  -1.730  -2.064  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.434  -1.609  -1.185  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.491  -0.448  -0.266  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.261  -0.930   1.142  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.183   2.328   0.244  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.622   0.706   1.393  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.315   1.797   1.680  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.717   1.666   2.178  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.764   1.400   3.655  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.417   2.967   1.897  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.331   0.673   1.430  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.710  -0.550   1.457  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.287  -1.419   2.599  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.191  -1.288   0.193  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.257  -0.615   1.585  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.533  -1.560   0.647  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.376  -2.778   1.314  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.898  -5.112  -0.359  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.249  -4.359  -1.922  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.847  -3.807   1.663  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.891  -4.202   1.737  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.381  -2.502   1.847  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.940  -2.500  -1.989  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.151   2.281   1.151  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.254   1.949  -2.048  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.708   0.336  -2.744  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.546   1.553  -2.245  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.468   1.208   1.467  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.740   3.125   1.232  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.780   3.157  -0.523  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.785   2.093   0.159  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.983   1.283   1.523  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.768   0.683  -1.496  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.255  -0.267   1.854  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.381  -1.366   1.046  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.756  -1.980   1.317  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.077  -0.521  -0.707  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.496   1.002  -0.018  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.203  -0.144  -2.848  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.447   1.466  -2.388  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.479   0.841  -2.236  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.837   3.209  -3.797  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.670   4.539  -2.984  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.676   3.440  -2.033  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.671   4.849  -3.932  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.784  -1.877  -1.872  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.115  -3.688  -1.019  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.759  -0.972  -2.832  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.594  -2.722  -2.552  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.456  -2.567  -0.578  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.555  -1.677  -1.839  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.188  -0.770   1.429  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.391  -2.037   1.180  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.880  -0.474   1.909  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.136   2.969   1.087  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.215   2.909  -0.699  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.879   2.760   1.558  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.682   0.868   3.968  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.739   2.349   4.237  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.827   0.873   3.944  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.258   3.251   0.832  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.512   2.906   2.050  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.960   3.809   2.494  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.348  -1.249   2.749  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.657  -1.330   3.510  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.144  -2.469   2.264  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.901  -2.345   0.333  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.320  -1.299   0.300  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.875  -0.815  -0.731  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.959  -0.929   2.636  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.108  -1.638  -0.277  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.482  -2.618   2.301  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   14   56                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15    4                                                  
CONECT   15   14    7   11                                                  
CONECT   16   13   17   18   36                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   38   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   36   66                                             
CONECT   22   21   23   24   32                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   74                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   75   76   77                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   78                                                       
CONECT   32   22   33   34   79                                             
CONECT   33   32   80                                                       
CONECT   34   32   35   81   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   16   21                                             
CONECT   37   36   85   86   87                                             
CONECT   38   18   12   88   89                                             
CONECT   39    9   40   48                                                  
CONECT   40   39   41   90                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   41   91   92   93                                             
CONECT   43   41   94   95   96                                             
CONECT   44   41   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45   97   98   99                                             
CONECT   47   45  100  101  102                                             
CONECT   48   45   49   39  103                                             
CONECT   49   48   50    8  104                                             
CONECT   50   49  105                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57   10                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  224    0
END

RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
    0.3313   -4.3490   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -3.3946   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -3.4539    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.3939   -0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5016   -2.6590   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -3.7141   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -1.4252   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -0.9055    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.4214    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.2593    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.7230    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    1.1175    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.0450   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -1.0198   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.5758   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.5216   -0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5546    1.1258   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    1.6442    0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    2.4675    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.5198    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    0.3253   -0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000   -0.5293   -0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2937   -1.0391    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    0.2170   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.7292   -2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    1.3833   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    2.6605   -2.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    3.4875   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104    3.2626   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390    2.5841   -2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114    4.5909   -3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.7664   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8364   -2.9405   -0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.7305   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.6086   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -0.4477   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2610   -0.9298    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    2.3278    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    0.7055    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    1.7969    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7173    1.6663    2.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7644    1.4004    3.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173    2.9675    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    0.6729    1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -0.5500    1.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2865   -1.4193    2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1913   -1.2877    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567   -0.6150    1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5326   -1.5602    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3761   -2.7779    1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -5.1125   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -4.3586   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -3.8068    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -4.2023    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -2.5016    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.5001   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.2805    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.9492   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.3363   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.5533   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683    1.2082    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    3.1246    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.1567   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    2.0926    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2826    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.6830   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546   -0.2670    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -1.3659    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.9803    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768   -0.5214   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    1.0017   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -0.1443   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.4661   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.8410   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    3.2088   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    4.5392   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761    3.4402   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    4.8492   -3.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -1.8772   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -3.6881   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -0.9720   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.7216   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -2.5671   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.6774   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.7699    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -2.0366    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4739    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    2.9693    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    2.9086   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8787    2.7600    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824    0.8680    3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7393    2.3493    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    0.8733    3.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581    3.2505    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5118    2.9055    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9596    3.8093    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3476   -1.2490    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6575   -1.3303    3.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440   -2.4687    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -2.3450    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3199   -1.2987    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8750   -0.8145   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -0.9293    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079   -1.6383   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.6183    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  2  0
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 13 16  1  0
 16 17  1  6
 16 18  1  0
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 19 20  1  0
 20 21  1  0
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 22 23  1  1
 22 24  1  0
 24 25  1  0
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 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 18 38  1  0
  9 39  1  0
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 38 12  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  6
 10 57  1  0
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 37 85  1  0
 37 86  1  0
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 47101  1  0
 47102  1  0
 48103  1  1
 49104  1  6
 50105  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Nodulispate a4	Generator
Nodulispic acid a4	Generator
(2E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0,.0,.0,.0,.0,.0,]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpent-2-enoate	Generator

Chemical Formula

C₄₃H₅₅NO₆

Average Mass

681.9140 Da

Monoisotopic Mass

681.40294 Da

IUPAC Name

(2E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0^{2,14}.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}.0^{26,29}]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1N2C3=C(C1=O)C1=C(C=C3C3=C2[C@@]2(C)[C@H](C3)CC[C@H]3[C@](C)(CC\C=C(/C)C(O)=O)[C@@H](O)CC[C@]23C)C2=CC(C)(C)OC(C)(C)[C@H]2[C@@H]1O

InChI Identifier

InChI=1S/C43H55NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h12,19-20,23,28-29,32-33,35,45-46H,1,11,13-18H2,2-10H3,(H,48,49)/b22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1

InChI Key

RQRLQCQHVHFUJZ-QGLQQYJRSA-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
Nodulisporium sp.	NPAtlas	15387649

Chemical Taxonomy

Classification

Not classified

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	6.6	ALOGPS
logP	6.96	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	196.91 m³·mol⁻¹	ChemAxon
Polarizability	81.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017923

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9344991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11169896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nodulisporic acid A4 (NP0005506)

MOL for NP0005506 (Nodulisporic acid A4)

3D MOL for NP0005506 (Nodulisporic acid A4)

3D SDF for NP0005506 (Nodulisporic acid A4)

3D-SDF for NP0005506 (Nodulisporic acid A4)

PDB for NP0005506 (Nodulisporic acid A4)

3D PDB for NP0005506 (Nodulisporic acid A4)

SMILES for NP0005506 (Nodulisporic acid A4)

INCHI for NP0005506 (Nodulisporic acid A4)

Structure for NP0005506 (Nodulisporic acid A4)

3D Structure for NP0005506 (Nodulisporic acid A4)