NP-MRD: Showing NP-Card for Mycinamicin XVII (NP0007155)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:01:32 UTC

Updated at

2021-07-15 16:56:49 UTC

NP-MRD ID

NP0007155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycinamicin XVII

Provided By

NPAtlas

Description

Mycinamicin XVII is found in Micromonospora.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

107109  0  0  0  0            999 V2000
   -1.4737    2.7184   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.8996    0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026    1.7946    1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9812    1.4511    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.1597    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.7698    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.3151    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3981    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0040    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310    0.0114    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.8760    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -0.2657   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.3054   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -1.1016   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -1.5494   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -2.8582   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300   -0.5195   -0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2033    0.8419   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0120    1.8520   -0.0079 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6435    3.1851   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    1.6420   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.0195   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1595    1.7146   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1379    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3884   -2.7245    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.0293   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4441   -1.7271   -1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0240   -0.3084   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.7633   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.8990   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.8208   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.4488   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.8563    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.5904    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.5419    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516    0.7577    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.6027   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6436    1.8446   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.7715   -1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9094    2.2879   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    0.4228   -2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0869    0.5129   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.5657   -1.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4291   -0.4696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.6480   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.3926    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7168   -0.0279    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.9501    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    2.0270   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.4735   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.7197   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    3.8345    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.0682   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.1713    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.3432    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.6987    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.2777    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.4868    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.0542    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.4943    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -1.2087    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8070    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.7509   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -3.3745   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.5489   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -2.7084    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6137    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -0.6244   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9225   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.2403   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5965    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.8264   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    1.0518   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.0877    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    2.6276   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.6276    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.3362   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.8830    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.4065    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4187    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8480    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.2224   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.9367   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.7057   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0124   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2238   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.4215   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.2833   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.7304   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.4904    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.2732    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2889   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.2807   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    2.4770   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    1.7060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    3.3436   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    2.2074    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.0328   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.2625   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -1.5811   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988   -1.8484   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066   -2.5408   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -1.6561   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -1.3567    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.1116    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.9266    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.5347    3.2198 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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 35  3  1  0  0  0  0
 46 37  1  0  0  0  0
 22 13  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  1  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  1  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  1  0  0  0
 13 62  1  1  0  0  0
 15 63  1  6  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 69  1  6  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 76  1  1  0  0  0
 23 77  1  0  0  0  0
 24 78  1  6  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 84  1  6  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  6  0  0  0
 37 93  1  6  0  0  0
 39 94  1  6  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  6  0  0  0
 42 99  1  0  0  0  0
 43100  1  6  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  1  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -1.4737    2.7184   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.8996    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.7946    1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9812    1.4511    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.1597    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.7698    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.3151    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3981    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0040    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310    0.0114    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.8760    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -0.2657   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.3054   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -1.1016   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -1.5494   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -2.8582   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300   -0.5195   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.8419   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0120    1.8520   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    3.1851   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    1.6420   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.0195   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1595    1.7146   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1379    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3884   -2.7245    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.0293   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.7271   -1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0240   -0.3084   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.7633   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.8990   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.8208   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.4488   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.8563    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.5904    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.5419    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516    0.7577    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.6027   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6436    1.8446   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.7715   -1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9094    2.2879   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    0.4228   -2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0869    0.5129   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.5657   -1.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4291   -0.4696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.6480   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.3926    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7168   -0.0279    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.9501    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    2.0270   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.4735   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.7197   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    3.8345    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.0682   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.1713    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.3432    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.6987    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.2777    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.4868    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.0542    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.4943    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -1.2087    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8070    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.7509   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -3.3745   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.5489   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -2.7084    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6137    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -0.6244   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9225   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.2403   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5965    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.8264   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    1.0518   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.0877    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    2.6276   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.6276    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.3362   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.8830    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.4065    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4187    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8480    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.2224   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.9367   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.7057   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0124   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2238   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.4215   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.2833   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.7304   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.4904    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.2732    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2889   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.2807   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    2.4770   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    1.7060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    3.3436   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    2.2074    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.0328   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.2625   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -1.5811   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988   -1.8484   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066   -2.5408   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -1.6561   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -1.3567    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.1116    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.9266    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.5347    3.2198 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 35  3  1  0
 46 37  1  0
 22 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  7 55  1  0
  8 56  1  0
  9 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 13 62  1  1
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 28 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  6
 37 93  1  6
 39 94  1  6
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  6
 42 99  1  0
 43100  1  6
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  1
 48105  1  0
 48106  1  0
 48107  1  0
M  END


  Mrv1652307012119093D          

107109  0  0  0  0            999 V2000
   -1.4737    2.7184   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.8996    0.1583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026    1.7946    1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9812    1.4511    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.1597    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.7698    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.3151    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3981    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0040    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310    0.0114    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.8760    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -0.2657   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.3054   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -1.1016   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -1.5494   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -2.8582   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300   -0.5195   -0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2033    0.8419   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0120    1.8520   -0.0079 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6435    3.1851   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    1.6420   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.0195   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1595    1.7146   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1379    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3884   -2.7245    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.0293   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4441   -1.7271   -1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0240   -0.3084   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.7633   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.8990   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.8208   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.4488   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.8563    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.5904    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.5419    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516    0.7577    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.6027   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6436    1.8446   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.7715   -1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9094    2.2879   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    0.4228   -2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0869    0.5129   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.5657   -1.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4291   -0.4696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.6480   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.3926    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7168   -0.0279    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.9501    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    2.0270   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.4735   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.7197   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    3.8345    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.0682   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.1713    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.3432    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.6987    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.2777    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.4868    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.0542    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.4943    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -1.2087    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8070    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.7509   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -3.3745   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.5489   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -2.7084    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6137    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -0.6244   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9225   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.2403   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5965    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.8264   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    1.0518   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.0877    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    2.6276   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.6276    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.3362   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.8830    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.4065    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4187    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8480    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.2224   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.9367   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.7057   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0124   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2238   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.4215   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.2833   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.7304   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.4904    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.2732    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2889   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.2807   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    2.4770   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    1.7060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    3.3436   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    2.2074    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.0328   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.2625   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -1.5811   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988   -1.8484   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066   -2.5408   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -1.6561   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -1.3567    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.1116    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.9266    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.5347    3.2198 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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 35  3  1  0  0  0  0
 46 37  1  0  0  0  0
 22 13  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  1  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  1  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  1  0  0  0
 13 62  1  1  0  0  0
 15 63  1  6  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 17 67  1  0  0  0  0
 17 68  1  0  0  0  0
 18 69  1  6  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 76  1  1  0  0  0
 23 77  1  0  0  0  0
 24 78  1  6  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 84  1  6  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  6  0  0  0
 37 93  1  6  0  0  0
 39 94  1  6  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  6  0  0  0
 42 99  1  0  0  0  0
 43100  1  6  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  1  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 48107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]3([H])OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([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/C36H59NO11/c1-11-27-28(47-36-34(43-10)33(42-9)30(40)24(6)45-36)15-13-12-14-26(38)21(3)18-22(4)32(20(2)16-17-29(39)46-27)48-35-31(41)25(37(7)8)19-23(5)44-35/h12-17,20-25,27-28,30-36,40-41H,11,18-19H2,1-10H3/b14-12-,15-13-,17-16-/t20-,21-,22-,23+,24+,25-,27-,28+,30-,31+,32-,33-,34-,35+,36-/m0/s1

> <INCHI_KEY>
ULKRKVRBWXKZAO-XRIULPJOSA-N

> <FORMULA>
C36H59NO11

> <MOLECULAR_WEIGHT>
681.864

> <EXACT_MASS>
681.408811724

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.87626635325799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,9S,11Z,13Z,15R,16S)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-{[(2S,3S,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.8714050926666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.307784705517065

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.655289113887196

> <JCHEM_PKA_STRONGEST_BASIC>
8.380990540909572

> <JCHEM_POLAR_SURFACE_AREA>
142.45000000000002

> <JCHEM_REFRACTIVITY>
182.07249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,6R,7S,9S,11Z,13Z,15R,16S)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-{[(2S,3S,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -1.4737    2.7184   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.8996    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.7946    1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9812    1.4511    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.1597    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.7698    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.3151    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3981    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0040    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310    0.0114    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.8760    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -0.2657   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.3054   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -1.1016   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -1.5494   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -2.8582   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300   -0.5195   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.8419   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0120    1.8520   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    3.1851   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    1.6420   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.0195   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1595    1.7146   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1379    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3884   -2.7245    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.0293   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.7271   -1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0240   -0.3084   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.7633   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.8990   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.8208   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.4488   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.8563    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.5904    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.5419    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516    0.7577    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.6027   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6436    1.8446   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.7715   -1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9094    2.2879   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    0.4228   -2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0869    0.5129   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.5657   -1.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4291   -0.4696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.6480   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.3926    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7168   -0.0279    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.9501    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    2.0270   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.4735   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.7197   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    3.8345    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.0682   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.1713    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.3432    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.6987    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.2777    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.4868    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.0542    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.4943    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -1.2087    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8070    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.7509   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -3.3745   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.5489   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -2.7084    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6137    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -0.6244   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9225   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.2403   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5965    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.8264   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    1.0518   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.0877    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    2.6276   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.6276    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.3362   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.8830    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.4065    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4187    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8480    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.2224   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.9367   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.7057   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0124   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2238   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.4215   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.2833   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.7304   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.4904    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.2732    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2889   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.2807   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    2.4770   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    1.7060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    3.3436   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    2.2074    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.0328   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.2625   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -1.5811   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988   -1.8484   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066   -2.5408   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -1.6561   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -1.3567    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.1116    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.9266    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.5347    3.2198 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 35  3  1  0
 46 37  1  0
 22 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  7 55  1  0
  8 56  1  0
  9 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 13 62  1  1
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 28 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  6
 37 93  1  6
 39 94  1  6
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  6
 42 99  1  0
 43100  1  6
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  1
 48105  1  0
 48106  1  0
 48107  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      -1.474   2.718  -1.094  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.235   2.900   0.158  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.203   1.795   1.163  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.981   1.451   1.699  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.126   2.160   2.094  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.187   2.770   3.257  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.327   2.315   1.289  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.228   1.398   0.999  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.115   0.004   1.498  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.531   0.011   2.983  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.003  -0.876   0.694  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.672  -0.266  -0.361  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.040  -0.305  -0.252  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.566  -1.102  -1.283  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.841  -1.549  -0.969  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.739  -2.858  -0.214  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.630  -0.520  -0.181  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.203   0.842  -0.661  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.012   1.852  -0.008  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.644   3.185  -0.431  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.400   1.642  -0.387  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.741   1.020  -0.351  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.160   1.715  -1.428  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.286  -2.138   0.160  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.388  -2.724   1.180  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.843  -2.029  -1.224  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.444  -1.727  -1.602  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.024  -0.308  -1.390  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.537  -2.763  -1.283  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.106  -3.899  -1.138  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.948  -2.821  -1.110  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.735  -2.449  -0.109  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.415  -1.856   1.138  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.451  -0.590   1.525  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.882   0.542   0.628  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.252   0.758   0.763  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.041   0.603  -0.319  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.644   1.845  -0.592  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.619   1.772  -1.553  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.909   2.288  -0.920  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.890   0.423  -2.117  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.087   0.513  -2.866  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.165  -0.566  -1.015  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.429  -0.470  -0.499  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.123  -1.648  -0.742  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.145  -0.393   0.070  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.717  -0.028   1.286  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.486  -0.950   2.287  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.989   2.027  -1.821  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.428   2.474  -0.908  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.458   3.720  -1.630  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.961   3.834   0.708  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.303   3.068  -0.126  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.959   2.171   1.950  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.514   3.343   0.886  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.075   1.699   0.358  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.065  -0.278   1.509  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.777  -0.487   3.621  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.671   1.054   3.318  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.507  -0.494   3.080  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.837  -1.209   1.391  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.396  -0.807   0.689  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.423  -1.751  -1.898  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.815  -3.374  -0.578  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.577  -3.549  -0.489  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.704  -2.708   0.875  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.434  -0.614   0.891  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.715  -0.624  -0.428  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.357   0.923  -1.750  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.435   3.240  -1.526  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.812   3.596   0.155  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.548   3.826  -0.277  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.502   1.052  -1.312  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.881   1.088   0.440  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.942   2.628  -0.456  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.592   1.628   0.569  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.296   1.336  -1.688  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.159  -2.883   0.131  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.799  -2.406   2.188  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.354  -2.419   1.150  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.470  -3.848   1.230  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.480  -1.222  -1.710  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.145  -2.937  -1.845  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.565  -1.706  -2.767  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.797  -0.012  -2.047  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.312  -0.224  -0.347  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.831   0.422  -1.516  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.543  -3.283  -1.975  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.830  -2.730  -0.255  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.115  -2.490   2.031  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.159  -0.273   2.552  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.608   0.289  -0.409  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.601   0.281  -1.255  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.429   2.477  -2.410  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.791   1.706  -1.255  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.113   3.344  -1.197  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.880   2.207   0.193  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.095   0.033  -2.761  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.247  -0.263  -3.426  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.060  -1.581  -1.489  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.199  -1.848  -1.851  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.607  -2.541  -0.320  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.143  -1.656  -0.350  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.644  -1.357   0.243  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.413  -1.112   2.502  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.963  -1.927   2.124  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.924  -0.535   3.220  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   35   54                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   11   57                                             
CONECT   10    9   58   59   60                                             
CONECT   11    9   12   24   61                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   62                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18   67   68                                             
CONECT   18   17   19   22   69                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   70   71   72                                             
CONECT   21   19   73   74   75                                             
CONECT   22   18   23   13   76                                             
CONECT   23   22   77                                                       
CONECT   24   11   25   26   78                                             
CONECT   25   24   79   80   81                                             
CONECT   26   24   27   82   83                                             
CONECT   27   26   28   29   84                                             
CONECT   28   27   85   86   87                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   88                                                  
CONECT   32   31   33   89                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   35   91                                                  
CONECT   35   34   36    3   92                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   46   93                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41   94                                             
CONECT   40   39   95   96   97                                             
CONECT   41   39   42   43   98                                             
CONECT   42   41   99                                                       
CONECT   43   41   44   46  100                                             
CONECT   44   43   45                                                       
CONECT   45   44  101  102  103                                             
CONECT   46   43   47   37  104                                             
CONECT   47   46   48                                                       
CONECT   48   47  105  106  107                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -1.4737    2.7184   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.8996    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.7946    1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9812    1.4511    1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.1597    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.7698    3.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    2.3151    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3981    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0040    1.4983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5310    0.0114    2.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -0.8760    0.6941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720   -0.2657   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -0.3054   -0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5665   -1.1016   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -1.5494   -0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7386   -2.8582   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300   -0.5195   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    0.8419   -0.6608 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0120    1.8520   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    3.1851   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    1.6420   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    1.0195   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1595    1.7146   -1.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1379    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3884   -2.7245    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -2.0293   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -1.7271   -1.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0240   -0.3084   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.7633   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -3.8990   -1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.8208   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.4488   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.8563    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -0.5904    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.5419    0.6276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516    0.7577    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    0.6027   -0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6436    1.8446   -0.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    1.7715   -1.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9094    2.2879   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895    0.4228   -2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0869    0.5129   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1646   -0.5657   -1.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4291   -0.4696   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.6480   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.3926    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7168   -0.0279    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -0.9501    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    2.0270   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.4735   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    3.7197   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    3.8345    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    3.0682   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    2.1713    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    3.3432    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.6987    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.2777    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.4868    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.0542    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.4943    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -1.2087    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.8070    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226   -1.7509   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -3.3745   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765   -3.5489   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -2.7084    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6137    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -0.6244   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9225   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    3.2403   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5965    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.8264   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    1.0518   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8807    1.0877    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    2.6276   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.6276    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.3362   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -2.8830    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.4065    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4187    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -3.8480    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.2224   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.9367   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.7057   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -0.0124   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.2238   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.4215   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -3.2833   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.7304   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -2.4904    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -0.2732    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.2889   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.2807   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    2.4770   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915    1.7060   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    3.3436   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8798    2.2074    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0945    0.0328   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2471   -0.2625   -3.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596   -1.5811   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988   -1.8484   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6066   -2.5408   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1427   -1.6561   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -1.3567    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -1.1116    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632   -1.9266    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241   -0.5347    3.2198 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 35  3  1  0
 46 37  1  0
 22 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  7 55  1  0
  8 56  1  0
  9 57  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  1
 13 62  1  1
 15 63  1  6
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  6
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 23 77  1  0
 24 78  1  6
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  6
 28 85  1  0
 28 86  1  0
 28 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  6
 37 93  1  6
 39 94  1  6
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  6
 42 99  1  0
 43100  1  6
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  1
 48105  1  0
 48106  1  0
 48107  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₉NO₁₁

Average Mass

681.8640 Da

Monoisotopic Mass

681.40881 Da

IUPAC Name

(3Z,5S,6R,7S,9S,11Z,13Z,15R,16S)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-15-{[(2S,3S,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)\C=C/C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)\C=C/C=C\C1OC1OC(C)C(O)C(OC)C1OC

InChI Identifier

InChI=1S/C36H59NO11/c1-11-27-28(47-36-34(43-10)33(42-9)30(40)24(6)45-36)15-13-12-14-26(38)21(3)18-22(4)32(20(2)16-17-29(39)46-27)48-35-31(41)25(37(7)8)19-23(5)44-35/h12-17,20-25,27-28,30-36,40-41H,11,18-19H2,1-10H3/b14-12-,15-13-,17-16-

InChI Key

ULKRKVRBWXKZAO-XRIULPJOSA-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	1761425

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	3.27	ALOGPS
logP	4.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.07 m³·mol⁻¹	ChemAxon
Polarizability	74.88 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Showing NP-Card for Mycinamicin XVII (NP0007155)

MOL for NP0007155 (Mycinamicin XVII)

3D MOL for NP0007155 (Mycinamicin XVII)

3D SDF for NP0007155 (Mycinamicin XVII)

3D-SDF for NP0007155 (Mycinamicin XVII)

PDB for NP0007155 (Mycinamicin XVII)

3D PDB for NP0007155 (Mycinamicin XVII)

SMILES for NP0007155 (Mycinamicin XVII)

INCHI for NP0007155 (Mycinamicin XVII)

Structure for NP0007155 (Mycinamicin XVII)

3D Structure for NP0007155 (Mycinamicin XVII)