NP-MRD: Showing NP-Card for Milbemycins α29 (NP0007381)

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Record Information

Version

2.0

Created at

2020-12-09 04:11:46 UTC

Updated at

2021-07-15 16:57:26 UTC

NP-MRD ID

NP0007381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Milbemycins α29

Provided By

NPAtlas

Description

Milbemycins α29 is found in Streptomyces bingchenggensis. Based on a literature review very few articles have been published on [(1'R,2S,3R,4S,4'S,5R,6R,8'R,10'Z,13'R,14'Z,20'R,21'R,24'S)-4-[(2,4-dimethylpentanoyl)oxy]-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

115120  0  0  0  0            999 V2000
    1.3567    6.1990   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    4.6921   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    4.1410   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    2.9439   -1.3025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8286    2.0398   -0.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    1.1188    0.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2422    0.5680    1.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -0.2259    1.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4032    0.4025    0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8319    1.2003   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.1473    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.9551    0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0303    2.8697    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.1991   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0404    1.7140   -2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.2849   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5879   -0.8630   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.7024   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -1.9312   -2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.3083   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6268   -1.2334   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.3213    0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5315   -3.9955    0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3816   -4.7335   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3253   -3.1890    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.7336   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3295   -1.4771   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.0977    2.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.0829    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.4473    3.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0957    1.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   -1.5123    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -1.9156    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -3.3507    2.0729 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2783   -3.7418    1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -3.6625   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -3.2001   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933   -4.0996   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -4.0702   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -4.5835   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -4.9122   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -4.6174   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -0.9048    2.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5843   -0.6066    1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.3182    2.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0843    1.3324    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.0292    1.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2212    1.3478    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.2155   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.0044   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.8824   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.3352   -1.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3552    4.0231   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    3.8778   -2.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2094    0.9059    1.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    2.0139    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    6.6562   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    6.5704   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    6.5631   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    4.5580    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.3349   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.3441   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.6720    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    0.3583   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.7804    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.4839    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.4119    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.2197    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    2.6355   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    3.0643   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.8622    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.4252    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    1.4184   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.0089   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.7483   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    1.7409   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6567   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630   -2.8494   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4318   -0.2801   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -1.0474    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6859   -1.4865   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967   -2.8803    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364   -4.1251   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765   -4.8430    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794   -4.0762   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -5.6014   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439   -5.1555    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8156   -3.9194    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6786   -2.5764    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461   -2.5993    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.4071    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.3296   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.0784    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -2.2901    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -3.9890    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701   -3.6192    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -3.7061   -2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821   -4.6812   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -5.3410   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -4.7593    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420   -1.2416    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.1955    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1185    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.0632    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    2.0510    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    1.2422   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.0766   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4423   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    3.6432   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    5.1225   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    4.0240    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    3.6864    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    4.5582   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    3.0878   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.3888    3.1085 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
  3  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  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  1  0  0  0
 54  2  1  0  0  0  0
 10  5  1  0  0  0  0
 55 31  1  0  0  0  0
 26  9  1  0  0  0  0
 42 38  1  0  0  0  0
 55 45  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  1  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  1  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
 12 69  1  6  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 73  1  6  0  0  0
 15 74  1  0  0  0  0
 15 75  1  0  0  0  0
 15 76  1  0  0  0  0
 16 77  1  6  0  0  0
 20 78  1  6  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
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 23 84  1  1  0  0  0
 24 85  1  0  0  0  0
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 31 93  1  6  0  0  0
 32 94  1  0  0  0  0
 34 95  1  0  0  0  0
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 42100  1  0  0  0  0
 43101  1  1  0  0  0
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 53112  1  0  0  0  0
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 54114  1  0  0  0  0
 56115  1  0  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    1.3567    6.1990   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    4.6921   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    4.1410   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    2.9439   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.0398   -0.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    1.1188    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.5680    1.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -0.2259    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.4025    0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8319    1.2003   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.1473    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.9551    0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0303    2.8697    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.1991   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0404    1.7140   -2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.2849   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5879   -0.8630   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.7024   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -1.9312   -2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.3083   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6268   -1.2334   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119513D          

115120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4([H])O[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3/C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])OC(=O)C1=C([H])C([H])=C([H])N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11-/t24-,26+,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1

> <INCHI_KEY>
XSHPBAFYEVNLOX-NLUCSBGGSA-N

> <FORMULA>
C43H59NO12

> <MOLECULAR_WEIGHT>
781.94

> <EXACT_MASS>
781.403726344

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.85370457075312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'R,2S,3R,4S,4'S,5R,6R,8'R,10'Z,13'R,14'Z,20'R,21'R,24'S)-4-{[(2R)-2,4-dimethylpentanoyl]oxy}-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.202530200333333

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.483020641021174

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.985368735102492

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4809360221802166

> <JCHEM_POLAR_SURFACE_AREA>
183.07

> <JCHEM_REFRACTIVITY>
207.92259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3R,4S,4'S,5R,6R,8'R,10'Z,13'R,14'Z,20'R,21'R,24'S)-4-{[(2R)-2,4-dimethylpentanoyl]oxy}-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    1.3567    6.1990   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    4.6921   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    4.1410   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    2.9439   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.0398   -0.1904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2874    1.1188    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.5680    1.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5091   -0.2259    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.4025    0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8319    1.2003   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.1473    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.9551    0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0303    2.8697    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682    1.1991   -1.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0404    1.7140   -2.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.2849   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5879   -0.8630   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -1.7024   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -1.9312   -2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568   -2.3083   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6268   -1.2334   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -3.3213    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5315   -3.9955    0.9783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3816   -4.7335   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3253   -3.1890    1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.7336   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3295   -1.4771   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.0977    2.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.0829    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.4473    3.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0957    1.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   -1.5123    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -1.9156    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -3.3507    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783   -3.7418    1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -3.6625   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -3.2001   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933   -4.0996   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -4.0702   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335   -4.5835   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -4.9122   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -4.6174   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -0.9048    2.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5843   -0.6066    1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.3182    2.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0843    1.3324    2.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.0292    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    1.3478    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.2155   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.0044   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.8824   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.3352   -1.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3552    4.0231   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    3.8778   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.9059    1.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    2.0139    2.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    6.6562   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    6.5704   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    6.5631   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    4.5580    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.3349   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.3441   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    2.6720    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    0.3583   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.7804    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.4839    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.4119    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.2197    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    2.6355   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    3.0643   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    3.8622    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    2.4252    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681    1.4184   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.0089   -2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.7483   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    1.7409   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6567   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630   -2.8494   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4318   -0.2801   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -1.0474    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6859   -1.4865   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967   -2.8803    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7364   -4.1251   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765   -4.8430    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794   -4.0762   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7995   -5.6014   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2439   -5.1555    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8156   -3.9194    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6786   -2.5764    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461   -2.5993    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -1.4071    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.3296   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.0784    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -2.2901    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -3.9890    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701   -3.6192    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -3.7061   -2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821   -4.6812   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -5.3410   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -4.7593    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420   -1.2416    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.1955    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.1185    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    3.0632    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    2.0510    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    1.2422   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.0766   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.4423   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    3.6432   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    5.1225   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    4.0240    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    3.6864    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    4.5582   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    3.0878   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    2.3888    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 33 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 48 55  1  0
 55 56  1  1
 54  2  1  0
 10  5  1  0
 55 31  1  0
 26  9  1  0
 42 38  1  0
 55 45  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  1
  6 64  1  0
  6 65  1  0
  7 66  1  1
  8 67  1  0
  8 68  1  0
 12 69  1  6
 13 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  6
 15 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  6
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 24 86  1  0
 24 87  1  0
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 25 89  1  0
 25 90  1  0
 26 91  1  1
 27 92  1  0
 31 93  1  6
 32 94  1  0
 34 95  1  0
 34 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  1
 44102  1  0
 45103  1  1
 47104  1  0
 47105  1  0
 49106  1  0
 50107  1  0
 51108  1  0
 52109  1  6
 53110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 56115  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       1.357   6.199  -1.626  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.302   4.692  -1.573  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.369   4.141  -0.847  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.360   2.944  -1.303  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.829   2.040  -0.190  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.287   1.119   0.307  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.242   0.568   1.614  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.509  -0.226   1.361  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.403   0.403   0.337  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.832   1.200  -0.591  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.393   1.147   0.982  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.997   1.955   0.023  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.030   2.870   0.673  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.568   1.199  -1.139  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.040   1.714  -2.482  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.404  -0.285  -1.046  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.588  -0.863  -0.514  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.409  -1.702  -1.255  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.044  -1.931  -2.442  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.657  -2.308  -0.694  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.627  -1.233  -0.272  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.360  -3.321   0.354  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.531  -3.995   0.978  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.382  -4.734  -0.036  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.325  -3.189   1.946  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.158  -0.734  -0.367  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.329  -1.477  -1.166  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.761  -0.098   2.271  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.071   0.083   2.483  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.462   0.447   3.650  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.201  -0.096   1.487  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.661  -1.512   1.616  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.852  -1.916   1.966  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.236  -3.351   2.073  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.278  -3.742   1.238  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.266  -3.663  -0.139  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.250  -3.200  -0.706  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.393  -4.100  -0.945  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.491  -4.070  -2.316  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.733  -4.583  -2.705  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.358  -4.912  -1.524  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.546  -4.617  -0.488  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.892  -0.905   2.286  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.584  -0.607   1.148  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.170   0.318   2.818  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.084   1.332   2.955  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.207   2.029   1.775  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.221   1.348   0.843  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.329   1.216  -0.447  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.221   1.004  -1.312  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.255   1.882  -1.496  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.410   3.335  -1.480  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.355   4.023  -0.168  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.263   3.878  -2.318  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.209   0.906   1.751  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.669   2.014   2.457  0.00  0.00           O+0
HETATM   57  H   UNK     0       1.105   6.656  -0.650  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.575   6.570  -2.337  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.312   6.563  -2.059  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.094   4.558   0.138  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.313   3.335  -1.779  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.107   2.344  -2.071  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.112   2.672   0.689  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.545   0.358  -0.423  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.157   1.780   0.460  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.618   1.484   2.165  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.078  -0.412   2.292  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.182  -1.220   0.992  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.227   2.636  -0.394  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.809   3.064  -0.116  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.591   3.862   0.905  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.456   2.425   1.581  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.668   1.418  -1.155  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.297   1.009  -2.905  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.669   2.748  -2.405  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.868   1.741  -3.240  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.333  -0.657  -2.111  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.163  -2.849  -1.546  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.432  -0.280  -0.828  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.492  -1.047   0.804  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.686  -1.486  -0.512  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.697  -2.880   1.151  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.736  -4.125  -0.135  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.076  -4.843   1.606  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.779  -4.076  -0.831  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.800  -5.601  -0.416  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.244  -5.155   0.530  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.816  -3.919   2.648  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.679  -2.576   2.598  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.146  -2.599   1.535  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.481  -1.407   0.483  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.031  -2.330  -0.729  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.685  -0.078   0.509  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.922  -2.290   1.394  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.346  -3.989   1.804  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.470  -3.619   3.124  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.723  -3.706  -2.977  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.082  -4.681  -3.724  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.346  -5.341  -1.436  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.758  -4.759   0.526  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.542  -1.242   3.126  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.347  -1.196   0.927  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.652   0.119   3.751  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.829   3.063   1.969  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.223   2.051   1.358  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.347   1.242  -0.844  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.100   0.077  -1.919  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.263   1.442  -1.686  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.402   3.643  -1.941  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.188   5.122  -0.395  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.294   4.024   0.419  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.539   3.686   0.495  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.724   4.558  -3.098  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.792   3.088  -2.942  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.283   2.389   3.108  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   10   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   28   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   11   26                                             
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14   69                                             
CONECT   13   12   70   71   72                                             
CONECT   14   12   15   16   73                                             
CONECT   15   14   74   75   76                                             
CONECT   16   14   17   26   77                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   78                                             
CONECT   21   20   79   80   81                                             
CONECT   22   20   23   82   83                                             
CONECT   23   22   24   25   84                                             
CONECT   24   23   85   86   87                                             
CONECT   25   23   88   89   90                                             
CONECT   26   16   27    9   91                                             
CONECT   27   26   92                                                       
CONECT   28    7   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   55   93                                             
CONECT   32   31   33   94                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   95   96                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   97                                                  
CONECT   40   39   41   98                                                  
CONECT   41   40   42   99                                                  
CONECT   42   41   38  100                                                  
CONECT   43   33   44   45  101                                             
CONECT   44   43  102                                                       
CONECT   45   43   46   55  103                                             
CONECT   46   45   47                                                       
CONECT   47   46   48  104  105                                             
CONECT   48   47   49   55                                                  
CONECT   49   48   50  106                                                  
CONECT   50   49   51  107                                                  
CONECT   51   50   52  108                                                  
CONECT   52   51   53   54  109                                             
CONECT   53   52  110  111  112                                             
CONECT   54   52    2  113  114                                             
CONECT   55   48   56   31   45                                             
CONECT   56   55  115                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    1.3567    6.1990   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    4.6921   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 42100  1  0
 43101  1  1
 44102  1  0
 45103  1  1
 47104  1  0
 47105  1  0
 49106  1  0
 50107  1  0
 51108  1  0
 52109  1  6
 53110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 56115  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(1'r,2S,3R,4S,4's,5R,6R,8'r,10'z,13'r,14'z,20'r,21'r,24's)-4-[(2,4-Dimethylpentanoyl)oxy]-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylic acid	Generator
Milbemycins a29	Generator
Milbemycins α29	Generator

Chemical Formula

C₄₃H₅₉NO₁₂

Average Mass

781.9400 Da

Monoisotopic Mass

781.40373 Da

IUPAC Name

[(1'R,2S,3R,4S,4'S,5R,6R,8'R,10'Z,13'R,14'Z,20'R,21'R,24'S)-4-{[(2R)-2,4-dimethylpentanoyl]oxy}-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 1H-pyrrole-2-carboxylate

Traditional Name

(1'R,2S,3R,4S,4'S,5R,6R,8'R,10'Z,13'R,14'Z,20'R,21'R,24'S)-4-{[(2R)-2,4-dimethylpentanoyl]oxy}-3,21',24'-trihydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)C(=O)O[C@H]1[C@H](C)[C@@H](C)O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)/C[C@@H](C)\C=C/C=C4/CO[C@@H]5[C@H](O)C(COC(=O)C6=CC=CN6)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@@H]1O

InChI Identifier

InChI=1S/C43H59NO12/c1-23(2)16-26(5)39(47)54-36-27(6)28(7)55-42(37(36)46)20-32-19-31(56-42)14-13-25(4)17-24(3)10-8-11-30-22-51-38-35(45)29(18-33(40(48)53-32)43(30,38)50)21-52-41(49)34-12-9-15-44-34/h8-13,15,18,23-24,26-28,31-33,35-38,44-46,50H,14,16-17,19-22H2,1-7H3/b10-8-,25-13-,30-11-/t24-,26?,27+,28+,31+,32-,33-,35+,36-,37+,38+,42+,43+/m0/s1

InChI Key

XSHPBAFYEVNLOX-NLUCSBGGSA-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
Streptomyces bingchenggensis	NPAtlas	17965476

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	4.9	ALOGPS
logP	5.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	207.92 m³·mol⁻¹	ChemAxon
Polarizability	84.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008584

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437270

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Milbemycins α29 (NP0007381)

MOL for NP0007381 (Milbemycins α29)

3D MOL for NP0007381 (Milbemycins α29)

3D SDF for NP0007381 (Milbemycins α29)

3D-SDF for NP0007381 (Milbemycins α29)

PDB for NP0007381 (Milbemycins α29)

3D PDB for NP0007381 (Milbemycins α29)

SMILES for NP0007381 (Milbemycins α29)

INCHI for NP0007381 (Milbemycins α29)

Structure for NP0007381 (Milbemycins α29)

3D Structure for NP0007381 (Milbemycins α29)