NP-MRD: Showing NP-Card for 6108D (NP0009490)

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Record Information

Version

2.0

Created at

2020-12-09 06:51:48 UTC

Updated at

2021-07-15 17:03:24 UTC

NP-MRD ID

NP0009490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6108D

Provided By

NPAtlas

Description

6108D is found in Micromonospora.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 96 98  0  0  0  0            999 V2000
    4.1728   -4.2967    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -3.6929    1.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4814   -2.1904    1.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2002   -1.7384    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.0396    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.3936    3.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.1242    2.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5558    0.9509    2.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1732    2.1089    3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3101    2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    0.4636    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.1765    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2747    0.9987    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.1457   -0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092    0.1585   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.9360   -2.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558   -1.0555   -3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.2293   -1.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1794   -2.0106   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5653   -1.8505   -0.7857 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0197   -3.0813   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -1.7432    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.8964    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -0.0496    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.1709   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658    3.2632   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.6852    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    4.7646   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    5.4316   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    5.1175    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.7060   -0.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8605    2.2955   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4035    3.0515   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    2.5980   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    3.2940    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.2545   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0617   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -0.2070   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.1606   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -0.0388   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.4878   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8512   -1.8175    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4853   -2.9033   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -4.6111    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -5.2217    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -3.5528    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -4.1630    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.8553    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.7437    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.7920    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.2268    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3975    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.7813    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.3570    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.7761    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.6298    4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.6146    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.2040    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.8483   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.8598   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.0201   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.6674   -4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.5707   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -2.6157   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -3.0048   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -2.9567    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -3.9772   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.0817   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -3.0525   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294   -2.0533    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.7407    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -2.4742    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.3796    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    0.6566    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.5677   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    3.8165   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    3.1922    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    6.0483   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    6.1156   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    4.7228   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    3.8331   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    2.6150    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.2711   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.5540   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    3.0633   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.0758   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.0590   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.9360   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -0.6163   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.8684   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -1.7117   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.2737    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.8101    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -3.3103   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -3.7176    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.4330   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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  0  0  0  0
 16 17  1  0  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
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 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
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  3  1  0  0  0  0
 23 14  1  0  0  0  0
 41 38  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  6  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  1  0  0  0
  9 53  1  0  0  0  0
 10 54  1  1  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  6  0  0  0
 14 59  1  6  0  0  0
 16 60  1  6  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  1  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  1  0  0  0
 24 74  1  0  0  0  0
 25 75  1  6  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  6  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  1  0  0  0
 42 93  1  1  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
    4.1728   -4.2967    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -3.6929    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -2.1904    1.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2002   -1.7384    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.0396    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.3936    3.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.1242    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.9509    2.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1732    2.1089    3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3101    2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    0.4636    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.1765    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2747    0.9987    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.1457   -0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092    0.1585   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.9360   -2.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558   -1.0555   -3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.2293   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.0106   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5653   -1.8505   -0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -3.0813   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -1.7432    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.8964    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -0.0496    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.1709   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658    3.2632   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.6852    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    4.7646   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    5.4316   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    5.1175    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.7060   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.2955   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4035    3.0515   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    2.5980   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    3.2940    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.2545   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0617   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -0.2070   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.1606   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -0.0388   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.4878   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8512   -1.8175    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4853   -2.9033   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -4.6111    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -5.2217    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -3.5528    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -4.1630    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.8553    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.7437    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.7920    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.2268    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3975    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120323D          

 96 98  0  0  0  0            999 V2000
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 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  1  0  0  0
 42 93  1  1  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)\C([H])=C([H])/[C@@]3(O[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO9/c1-10-27-22(6)31-33(7,43-31)14-13-25(36)18(2)15-23(12-11-19(3)35)30(21(5)26(37)17-28(38)41-27)42-32-29(39)24(34(8)9)16-20(4)40-32/h11-14,18,20-24,26-27,29-32,37,39H,10,15-17H2,1-9H3/b12-11+,14-13-/t18-,20+,21+,22-,23+,24+,26-,27-,29+,30-,31+,32+,33+/m1/s1

> <INCHI_KEY>
GNNWPLDDEDZJFF-GGJCOIPWSA-N

> <FORMULA>
C33H53NO9

> <MOLECULAR_WEIGHT>
607.785

> <EXACT_MASS>
607.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.50627622649176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1E)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.6090241023333345

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.61800135766018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824687589899238

> <JCHEM_PKA_STRONGEST_BASIC>
7.681222618619454

> <JCHEM_POLAR_SURFACE_AREA>
135.13

> <JCHEM_REFRACTIVITY>
163.58950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1E)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
    4.1728   -4.2967    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -3.6929    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -2.1904    1.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2002   -1.7384    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.0396    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.3936    3.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.1242    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.9509    2.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1732    2.1089    3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3101    2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    0.4636    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.1765    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2747    0.9987    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.1457   -0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092    0.1585   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.9360   -2.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558   -1.0555   -3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.2293   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.0106   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5653   -1.8505   -0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -3.0813   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -1.7432    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.8964    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -0.0496    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.1709   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658    3.2632   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.6852    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    4.7646   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    5.4316   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    5.1175    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.7060   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.2955   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4035    3.0515   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    2.5980   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    3.2940    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.2545   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0617   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -0.2070   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.1606   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -0.0388   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.4878   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8512   -1.8175    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4853   -2.9033   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -4.6111    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -5.2217    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -3.5528    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -4.1630    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.8553    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.7437    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.7920    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.2268    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3975    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.7813    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.3570    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.7761    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.6298    4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.6146    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.2040    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.8483   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.8598   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.0201   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.6674   -4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.5707   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -2.6157   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -3.0048   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -2.9567    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -3.9772   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.0817   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -3.0525   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294   -2.0533    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.7407    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -2.4742    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.3796    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    0.6566    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.5677   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    3.8165   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    3.1922    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    6.0483   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    6.1156   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    4.7228   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    3.8331   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    2.6150    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.2711   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.5540   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    3.0633   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.0758   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.0590   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.9360   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -0.6163   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.8684   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -1.7117   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.2737    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.8101    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -3.3103   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -3.7176    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.4330   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42  3  1  0
 23 14  1  0
 41 38  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  6
  7 50  1  0
  7 51  1  0
  8 52  1  1
  9 53  1  0
 10 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  6
 14 59  1  6
 16 60  1  6
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  1
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  1
 24 74  1  0
 25 75  1  6
 26 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  6
 33 84  1  0
 33 85  1  0
 33 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 41 92  1  1
 42 93  1  1
 43 94  1  0
 43 95  1  0
 43 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       4.173  -4.297   2.190  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.243  -3.693   1.166  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.481  -2.190   1.153  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.200  -1.738   2.455  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.100  -1.040   2.890  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.539  -1.394   3.952  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.526   0.124   2.172  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.556   0.951   2.909  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.173   2.109   3.477  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.724   1.310   2.221  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.795   0.464   2.921  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.901   1.177   0.807  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.275   0.999   0.494  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.590  -0.146  -0.188  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.009   0.159  -1.508  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.166  -0.936  -2.296  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.956  -1.056  -3.197  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.259  -2.229  -1.513  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.179  -2.011  -0.363  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.565  -1.851  -0.786  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.020  -3.081  -1.459  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.415  -1.743   0.395  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.689  -0.896   0.498  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.720  -0.050   0.920  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.420   2.171  -0.180  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.366   3.263  -0.523  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.377   3.685   0.207  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.259   4.765  -0.200  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.021   5.432  -1.489  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.197   5.117   0.529  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.939   2.706  -0.133  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.861   2.296  -1.283  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.403   3.051  -2.557  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.270   2.598  -0.973  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.441   3.294   0.108  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.474   2.255  -1.670  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.012   1.062  -1.837  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.430  -0.207  -1.298  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.014  -1.161  -2.393  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.527  -0.039  -0.304  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.869  -0.488  -0.027  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.851  -1.817   0.638  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.485  -2.903  -0.215  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.509  -4.611   3.047  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.670  -5.222   1.869  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.867  -3.553   2.642  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.415  -4.163   0.187  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.172  -3.855   1.399  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.687  -1.744   0.493  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.440   0.792   2.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.264  -0.227   1.179  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.298   0.398   3.839  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.455   2.781   3.556  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.948   2.357   2.634  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.817   0.776   2.683  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.722   0.630   4.044  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.580  -0.615   2.827  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.489   0.204   0.462  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.761  -0.848  -0.374  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.047  -0.860  -2.995  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.638  -0.020  -3.511  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.230  -1.667  -4.079  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.140  -1.571  -2.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.283  -2.616  -1.173  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.699  -3.005  -2.182  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.177  -2.957   0.238  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.648  -3.977  -0.945  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.127  -3.082  -1.364  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.788  -3.053  -2.540  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.829  -2.053   1.282  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.881  -0.741   0.503  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.272  -2.474   0.363  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.335  -1.380   1.451  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.929   0.657   0.234  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.425   1.568  -1.164  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.264   3.817  -1.476  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.544   3.192   1.150  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.072   6.048  -1.484  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.847   6.116  -1.780  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.880   4.723  -2.333  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.866   3.833  -0.274  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.521   2.615   0.779  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.611   1.271  -1.532  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.572   2.554  -3.054  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.336   3.063  -3.193  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.211   4.076  -2.243  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.096   3.059  -2.147  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.957   0.936  -2.413  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.561  -0.616  -3.273  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.214  -1.868  -2.065  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.883  -1.712  -2.831  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.508   0.274   0.507  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.493  -1.810   1.575  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.838  -3.310  -0.989  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.843  -3.718   0.443  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.419  -2.433  -0.619  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   42   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50   51                                             
CONECT    8    7    9   10   52                                             
CONECT    9    8   53                                                       
CONECT   10    8   11   12   54                                             
CONECT   11   10   55   56   57                                             
CONECT   12   10   13   25   58                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   59                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   60                                             
CONECT   17   16   61   62   63                                             
CONECT   18   16   19   64   65                                             
CONECT   19   18   20   23   66                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   67   68   69                                             
CONECT   22   20   70   71   72                                             
CONECT   23   19   24   14   73                                             
CONECT   24   23   74                                                       
CONECT   25   12   26   31   75                                             
CONECT   26   25   27   76                                                  
CONECT   27   26   28   77                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28                                                            
CONECT   31   25   32   81   82                                             
CONECT   32   31   33   34   83                                             
CONECT   33   32   84   85   86                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   41                                                       
CONECT   41   40   42   38   92                                             
CONECT   42   41   43    3   93                                             
CONECT   43   42   94   95   96                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
    4.1728   -4.2967    2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -3.6929    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -2.1904    1.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2002   -1.7384    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.0396    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.3936    3.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.1242    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    0.9509    2.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1732    2.1089    3.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.3101    2.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7946    0.4636    2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    1.1765    0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2747    0.9987    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.1457   -0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092    0.1585   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.9360   -2.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558   -1.0555   -3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -2.2293   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.0106   -0.3626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5653   -1.8505   -0.7857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -3.0813   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155   -1.7432    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.8964    0.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -0.0496    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.1709   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658    3.2632   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.6852    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    4.7646   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    5.4316   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    5.1175    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.7060   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.2955   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4035    3.0515   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    2.5980   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    3.2940    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.2545   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    1.0617   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -0.2070   -1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.1606   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -0.0388   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.4878   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8512   -1.8175    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4853   -2.9033   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   -4.6111    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -5.2217    1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -3.5528    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -4.1630    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.8553    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.7437    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    0.7920    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.2268    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3975    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    2.7813    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    2.3570    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.7761    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    0.6298    4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -0.6146    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.2040    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -0.8483   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.8598   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.0201   -3.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.6674   -4.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -1.5707   -2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -2.6157   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -3.0048   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -2.9567    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -3.9772   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.0817   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7883   -3.0525   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294   -2.0533    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.7407    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722   -2.4742    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -1.3796    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    0.6566    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.5677   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    3.8165   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    3.1922    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    6.0483   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    6.1156   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    4.7228   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    3.8331   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    2.6150    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.2711   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    2.5540   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    3.0633   -3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.0758   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.0590   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    0.9360   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -0.6163   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.8684   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -1.7117   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.2737    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.8101    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -3.3103   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -3.7176    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -2.4330   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₉

Average Mass

607.7850 Da

Monoisotopic Mass

607.37203 Da

IUPAC Name

(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-9-{[(2S,3S,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(1E)-3-oxobut-1-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@H](C[C@@H](C)C(=O)\C=C/[C@]2(C)O[C@H]2[C@@H]1C)\C=C\C(C)=O

InChI Identifier

InChI=1S/C33H53NO9/c1-10-27-22(6)31-33(7,43-31)14-13-25(36)18(2)15-23(12-11-19(3)35)30(21(5)26(37)17-28(38)41-27)42-32-29(39)24(34(8)9)16-20(4)40-32/h11-14,18,20-24,26-27,29-32,37,39H,10,15-17H2,1-9H3/b12-11+,14-13-/t18-,20+,21+,22-,23+,24+,26-,27-,29+,30-,31+,32+,33+/m1/s1

InChI Key

GNNWPLDDEDZJFF-GGJCOIPWSA-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
Micromonospora	NPAtlas	2088343

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	2.48	ALOGPS
logP	3.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	7.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.59 m³·mol⁻¹	ChemAxon
Polarizability	66.51 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Showing NP-Card for 6108D (NP0009490)

MOL for NP0009490 (6108D)

3D MOL for NP0009490 (6108D)

3D SDF for NP0009490 (6108D)

3D-SDF for NP0009490 (6108D)

PDB for NP0009490 (6108D)

3D PDB for NP0009490 (6108D)

SMILES for NP0009490 (6108D)

INCHI for NP0009490 (6108D)

Structure for NP0009490 (6108D)

3D Structure for NP0009490 (6108D)