NP-MRD: Showing NP-Card for Sch 601324 (NP0004644)

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Record Information

Version

2.0

Created at

2020-12-09 02:04:40 UTC

Updated at

2021-07-15 16:49:45 UTC

NP-MRD ID

NP0004644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 601324

Provided By

NPAtlas

Description

Sch 601324 is found in Chrysosporium sp. Sch 601324 was first documented in 2003 (PMID: 12817816). Based on a literature review very few articles have been published on {[(6R)-6-[(2S,5S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117543D          

 96 99  0  0  0  0            999 V2000
   -8.0597   -2.9005   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6582   -2.0241   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -1.7732   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -1.4551   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -0.6350    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9598   -1.2298    1.0423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8544   -1.4490    0.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3198   -0.1693   -0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8214   -0.6996   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.3006    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.4680   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3946   -0.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8511    2.2387   -0.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3413    0.8450   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6587    0.7467   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7557    1.5824    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.2938   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.8863    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    2.9759    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.3139   -0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1218    2.0463   -0.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8703    1.1232    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6633    1.8841    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.2530    1.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1472    1.1514    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.7655    0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6339   -1.5005    1.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3044   -2.5870    0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3308   -3.1424    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494   -2.2141   -0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0968   -1.9569   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.4157   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.1700   -0.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8110   -0.9222   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754    0.2459   -1.5532 S   0  0  1  0  0  6  0  0  0  0  0  0
   10.2329   -0.3906   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254    0.9023   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    1.4389   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6015    0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.2145   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.0043    1.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6172    1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4080   -3.8676   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -3.0361   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.4443   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -0.5468    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -2.2600    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6079    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -2.0894   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -2.0650    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.6517   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.0055   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.8257   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.3159   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    3.4717   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.9511   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.5447    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.8740   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.2308    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.6506    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664    1.3972    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.6335   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623    1.5299   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    2.2693   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    3.6780    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.7284    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    3.6932    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.8892   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    3.4330   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.9871    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.6494   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.1873    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.2791    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.7074    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.1355    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.3780    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -1.5599    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.3091   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.8229    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -1.9874    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -3.4224    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.9217    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.2326   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.9092   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -2.5595   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -3.3600   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.1799   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -1.4458    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2799   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    0.0765   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.0105   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.2866   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.7951    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.7254    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5549    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.8689    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15  5  1  0  0  0  0
 39 18  1  0  0  0  0
 14  8  1  0  0  0  0
 42 10  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  1  0  0  0
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 25 76  1  0  0  0  0
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 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -8.0597   -2.9005   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6582   -2.0241   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -1.7732   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -1.4551   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -0.6350    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9598   -1.2298    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.4490    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -0.1693   -0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8214   -0.6996   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.3006    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.4680   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3946   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.2387   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.8450   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6587    0.7467   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7557    1.5824    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.2938   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.8863    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    2.9759    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.3139   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0463   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.1232    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6633    1.8841    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.2530    1.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1472    1.1514    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.7655    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.5005    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -2.5870    0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3308   -3.1424    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494   -2.2141   -0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0968   -1.9569   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.4157   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.1700   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -0.9222   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754    0.2459   -1.5532 S   0  0  1  0  0  6  0  0  0  0  0  0
   10.2329   -0.3906   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254    0.9023   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    1.4389   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6015    0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.2145   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.0043    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6172    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4080   -3.8676   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -3.0361   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.4443   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -0.5468    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -2.2600    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6079    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117543D          

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 23 72  1  0  0  0  0
 24 73  1  1  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 28 81  1  6  0  0  0
 29 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 38 89  1  0  0  0  0
 40 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])O[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O9S/c1-20(9-12-25(34)30(7,35)19-40-42(37,38)39)32(36)18-17-29(6)23-10-11-24-27(3,4)26(41-21(2)33)14-15-28(24,5)22(23)13-16-31(29,32)8/h20,24-26,34-36H,9-19H2,1-8H3,(H,37,38,39)/t20-,24-,25+,26+,28-,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
YRUAGJPMNPEUMY-MEGYRDQLSA-N

> <FORMULA>
C32H54O9S

> <MOLECULAR_WEIGHT>
614.84

> <EXACT_MASS>
614.348854493

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96715393938794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,6R)-6-[(2S,5S,7S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.9061993457981872

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.187302033737456

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.692386007129742

> <JCHEM_PKA_STRONGEST_BASIC>
0.30890713685816895

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
159.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,6R)-6-[(2S,5S,7S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -8.0597   -2.9005   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6582   -2.0241   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -1.7732   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -1.4551   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -0.6350    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9598   -1.2298    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.4490    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -0.1693   -0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8214   -0.6996   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.3006    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.4680   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3946   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.2387   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.8450   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6587    0.7467   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7557    1.5824    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.2938   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.8863    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    2.9759    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.3139   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0463   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.1232    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6633    1.8841    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.2530    1.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1472    1.1514    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.7655    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.5005    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -2.5870    0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3308   -3.1424    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494   -2.2141   -0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0968   -1.9569   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.4157   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.1700   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -0.9222   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754    0.2459   -1.5532 S   0  0  1  0  0  6  0  0  0  0  0  0
   10.2329   -0.3906   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254    0.9023   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    1.4389   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6015    0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.2145   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.0043    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6172    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4080   -3.8676   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -3.0361   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.4443   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -0.5468    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -2.2600    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6079    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -2.0894   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -2.0650    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.6517   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.0055   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.8257   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.3159   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    3.4717   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.9511   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.5447    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.8740   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.2308    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.6506    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664    1.3972    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.6335   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623    1.5299   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    2.2693   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    3.6780    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.7284    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    3.6932    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.8892   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    3.4330   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.9871    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.6494   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.1873    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.2791    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.7074    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.1355    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.3780    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -1.5599    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.3091   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.8229    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -1.9874    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -3.4224    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.9217    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.2326   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.9092   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -2.5595   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -3.3600   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.1799   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -1.4458    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2799   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    0.0765   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.0105   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.2866   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.7951    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.7254    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5549    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.8689    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 11 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 35 34  1  6
 35 36  2  0
 35 37  2  0
 35 38  1  0
 22 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 15  5  1  0
 39 18  1  0
 14  8  1  0
 42 10  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 23 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  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      -8.060  -2.901  -2.093  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.658  -2.024  -0.981  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.511  -1.773  -0.090  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.395  -1.455  -0.851  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.085  -0.635   0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.960  -1.230   1.042  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.854  -1.449   0.037  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.320  -0.169  -0.577  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.821  -0.700  -1.946  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.101   0.301   0.145  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.537   1.468  -0.123  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.372   2.395  -0.944  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.851   2.239  -0.552  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.341   0.845  -0.839  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.659   0.747  -0.141  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.756   1.582   1.123  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.787   1.294  -1.037  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.184   1.886   0.336  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.209   2.976   1.341  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.766   2.314  -0.719  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.122   2.046  -0.065  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.870   1.123   1.101  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.663   1.884   2.298  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.959   0.253   1.499  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.147   1.151   1.893  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.519  -0.766   0.554  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.634  -1.500   1.239  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.304  -2.587   0.476  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.331  -3.142   1.339  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.049  -2.214  -0.753  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.097  -1.957  -1.896  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.728  -3.416  -1.155  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.096  -1.170  -0.584  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.811  -0.922  -1.753  0.00  0.00           O+0
HETATM   35  S   UNK     0       8.975   0.246  -1.553  0.00  0.00           S+0
HETATM   36  O   UNK     0      10.233  -0.391  -1.029  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.325   0.902  -2.853  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.502   1.439  -0.471  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.535   0.602   0.757  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.656  -0.215  -0.511  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.270  -0.004   1.817  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.505  -0.617   1.208  0.00  0.00           C+0
HETATM   43  H   UNK     0      -8.408  -3.868  -1.651  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.272  -3.036  -2.850  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.984  -2.444  -2.554  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.966  -0.547   0.892  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.262  -2.260   1.374  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.633  -0.608   1.864  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.341  -2.089  -0.758  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.099  -2.065   0.501  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.289  -1.652  -1.820  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.181   0.006  -2.459  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.757  -0.826  -2.560  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.226   2.316  -2.017  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.208   3.472  -0.623  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.388   2.951  -1.209  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.967   2.545   0.506  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.610   0.874  -1.948  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.706   1.231   1.629  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.957   2.651   0.905  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.966   1.397   1.848  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.967   0.634  -1.884  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.662   1.530  -0.432  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.396   2.269  -1.422  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.034   3.678   0.997  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.485   2.728   2.360  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.664   3.693   1.260  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.671   1.889  -1.702  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.723   3.433  -0.850  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.590   2.987   0.319  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.791   1.649  -0.822  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.432   1.187   2.979  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.684  -0.279   2.434  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.706   0.707   2.743  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.777   2.135   2.271  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.780   1.378   1.027  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.808  -1.560   0.252  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.928  -0.309  -0.358  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.435  -0.823   1.608  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.279  -1.987   2.203  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.631  -3.422   0.277  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.720  -3.922   0.857  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.065  -2.233  -1.655  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.127  -0.909  -2.226  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.380  -2.559  -2.809  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.686  -3.360  -0.855  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.641  -0.180  -0.300  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.854  -1.446   0.177  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.944   2.280  -0.718  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.118   0.077  -1.272  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.603   0.011  -1.047  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.541  -1.287  -0.382  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.328  -0.795   2.321  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.575   0.725   2.578  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.143  -1.555   0.728  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.272  -0.869   1.938  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   49   50                                             
CONECT    8    7    9   10   14                                             
CONECT    9    8   51   52   53                                             
CONECT   10    8   11   42                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15    8   58                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   62   63   64                                             
CONECT   18   11   19   20   39                                             
CONECT   19   18   65   66   67                                             
CONECT   20   18   21   68   69                                             
CONECT   21   20   22   70   71                                             
CONECT   22   21   23   24   39                                             
CONECT   23   22   72                                                       
CONECT   24   22   25   26   73                                             
CONECT   25   24   74   75   76                                             
CONECT   26   24   27   77   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   30   81                                             
CONECT   29   28   82                                                       
CONECT   30   28   31   32   33                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   86                                                       
CONECT   33   30   34   87   88                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   89                                                       
CONECT   39   22   40   41   18                                             
CONECT   40   39   90   91   92                                             
CONECT   41   39   42   93   94                                             
CONECT   42   41   10   95   96                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
   -8.0597   -2.9005   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6582   -2.0241   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -1.7732   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3953   -1.4551   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0853   -0.6350    0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9598   -1.2298    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -1.4490    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -0.1693   -0.5765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8214   -0.6996   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.3006    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    1.4680   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3946   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    2.2387   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.8450   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6587    0.7467   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7557    1.5824    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.2938   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.8863    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    2.9759    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    2.3139   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    2.0463   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.1232    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6633    1.8841    2.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.2530    1.4993 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1472    1.1514    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.7655    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.5005    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -2.5870    0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3308   -3.1424    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494   -2.2141   -0.7533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0968   -1.9569   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.4157   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.1700   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -0.9222   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754    0.2459   -1.5532 S   0  0  1  0  0  6  0  0  0  0  0  0
   10.2329   -0.3906   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254    0.9023   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016    1.4389   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.6015    0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6556   -0.2145   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.0043    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6172    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4080   -3.8676   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -3.0361   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843   -2.4443   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663   -0.5468    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616   -2.2600    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.6079    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -2.0894   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -2.0650    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -1.6517   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.0055   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.8257   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    2.3159   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    3.4717   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    2.9511   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.5447    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    0.8740   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064    1.2308    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.6506    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664    1.3972    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.6335   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623    1.5299   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    2.2693   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    3.6780    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852    2.7284    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    3.6932    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    1.8892   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    3.4330   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.9871    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.6494   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.1873    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.2791    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.7074    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.1355    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.3780    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -1.5599    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.3091   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -0.8229    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -1.9874    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -3.4224    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.9217    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -2.2326   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -0.9092   -2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797   -2.5595   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -3.3600   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405   -0.1799   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -1.4458    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2799   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    0.0765   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    0.0105   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -1.2866   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.7951    2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.7254    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5549    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.8689    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
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  1 44  1  0
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 42 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(6R)-6-[(2S,5S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonate	Generator
{[(6R)-6-[(2S,5S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulphonate	Generator
{[(6R)-6-[(2S,5S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulphonic acid	Generator

Chemical Formula

C₃₂H₅₄O₉S

Average Mass

614.8400 Da

Monoisotopic Mass

614.34885 Da

IUPAC Name

{[(2R,3S,6R)-6-[(2S,5S,7S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxy}sulfonic acid

Traditional Name

[(2R,3S,6R)-6-[(2S,5S,7S,11S,14S,15S)-5-(acetyloxy)-14-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2,3-dihydroxy-2-methylheptyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(O)C(C)(O)COS(O)(=O)=O)[C@@]1(O)CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C32H54O9S/c1-20(9-12-25(34)30(7,35)19-40-42(37,38)39)32(36)18-17-29(6)23-10-11-24-27(3,4)26(41-21(2)33)14-15-28(24,5)22(23)13-16-31(29,32)8/h20,24-26,34-36H,9-19H2,1-8H3,(H,37,38,39)/t20-,24?,25?,26+,28-,29+,30?,31+,32+/m1/s1

InChI Key

YRUAGJPMNPEUMY-MEGYRDQLSA-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
Chrysosporium sp.	NPAtlas	12817816

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	2.56	ALOGPS
logP	1.91	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.03 m³·mol⁻¹	ChemAxon
Polarizability	67.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019421

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8027661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9851948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang SW, Buevich A, Chan TM, Terracciano J, Chen G, Loebenberg D, Patel M, Boehm E, Gullo V, Pramanik B, Chu M: A new antifungal sterol sulfate, Sch 601324, from Chrysosporium sp. J Antibiot (Tokyo). 2003 Apr;56(4):419-22. doi: 10.7164/antibiotics.56.419. [PubMed:12817816 ]

Showing NP-Card for Sch 601324 (NP0004644)

MOL for NP0004644 (Sch 601324)

3D MOL for NP0004644 (Sch 601324)

3D SDF for NP0004644 (Sch 601324)

3D-SDF for NP0004644 (Sch 601324)

PDB for NP0004644 (Sch 601324)

3D PDB for NP0004644 (Sch 601324)

SMILES for NP0004644 (Sch 601324)

INCHI for NP0004644 (Sch 601324)

Structure for NP0004644 (Sch 601324)

3D Structure for NP0004644 (Sch 601324)