NP-MRD: Showing NP-Card for Pradimicin E (NP0011952)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:28:46 UTC

Updated at

2021-07-15 17:10:25 UTC

NP-MRD ID

NP0011952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pradimicin E

Provided By

NPAtlas

Description

Pradimicin E is found in Actinomadura and Actinomadura hibisca. Pradimicin E was first documented in 1990 (PMID: 2387770). Based on a literature review very few articles have been published on Pradimicin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 98104  0  0  0  0            999 V2000
    8.7026    6.8409    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.5194    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    5.0414    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.8105    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    5.2859    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    6.0605    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.9823    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    3.1922    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    3.7324    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.7852    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.1366    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2287    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.0127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.5038    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2044    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.1019    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.7983    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.9109    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2571    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -3.5246    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -4.4500    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -5.8136   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -4.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -5.0699   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -6.2520   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -5.0824   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -6.3836   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4691   -6.7118   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -5.9734   -3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -7.8956   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8422    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5528    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.3658    1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -0.8529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.2269    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -1.9466   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.1998   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456   -0.9210   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.1026   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    1.2490   -2.2066 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3299    0.1512   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1100    1.2293   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.0780   -1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8004    1.8801   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    2.0877   -2.3475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8285    2.7235   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1836    2.8313   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507    1.7039   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2230    2.0761    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.5773    0.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0115    0.5523    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0107    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1851    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2428    2.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.5309    3.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.4083    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.0627    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    6.9457    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    7.5400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    7.0915    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    6.8355    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0105    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    3.1022    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1373    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.6215    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -3.8442    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -6.6096    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -6.0286   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -5.8197   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -4.3916   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -7.1580   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -6.3948   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -8.4324   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.9832   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9754    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.8866    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.8317   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.6792   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.0922   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.8327   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1420   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.6962   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.9822   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -0.7688   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    0.0120   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    1.2130   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187    2.8217   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    3.6921   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    1.9655   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    0.7188   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    3.0603    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.4760    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    0.9396    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8534    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.1451    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6625    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.1842    4.0234 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 24 32  2  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 57  1  0  0  0  0
 57 58  2  0  0  0  0
  9  3  1  0  0  0  0
 17 12  1  0  0  0  0
 32 19  1  0  0  0  0
 53 36  1  0  0  0  0
 57  7  1  0  0  0  0
 55 15  1  0  0  0  0
 51 44  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  4 62  1  0  0  0  0
  6 63  1  0  0  0  0
  9 64  1  0  0  0  0
 14 65  1  0  0  0  0
 18 66  1  0  0  0  0
 21 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  1  0  0  0
 36 77  1  1  0  0  0
 38 78  1  6  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  6  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  6  0  0  0
 44 86  1  6  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  1  0  0  0
 48 90  1  0  0  0  0
 49 91  1  6  0  0  0
 50 92  1  0  0  0  0
 51 93  1  1  0  0  0
 52 94  1  0  0  0  0
 53 95  1  1  0  0  0
 54 96  1  0  0  0  0
 55 97  1  1  0  0  0
 56 98  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    8.7026    6.8409    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.5194    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    5.0414    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.8105    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    5.2859    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    6.0605    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.9823    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    3.1922    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    3.7324    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.7852    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.1366    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2287    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.0127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.5038    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2044    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.1019    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.7983    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.9109    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2571    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -3.5246    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -4.4500    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -5.8136   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -4.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -5.0699   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -6.2520   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -5.0824   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -6.3836   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -6.7118   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -5.9734   -3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -7.8956   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8422    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5528    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.3658    1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -0.8529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.2269    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -1.9466   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.1998   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456   -0.9210   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.1026   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    1.2490   -2.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.1512   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1100    1.2293   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.0780   -1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8004    1.8801   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    2.0877   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    2.7235   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1836    2.8313   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507    1.7039   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2230    2.0761    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.5773    0.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0115    0.5523    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0107    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1851    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2428    2.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.5309    3.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.4083    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.0627    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    6.9457    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    7.5400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    7.0915    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    6.8355    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0105    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    3.1022    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1373    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.6215    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -3.8442    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -6.6096    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -6.0286   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -5.8197   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -4.3916   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -7.1580   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -6.3948   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -8.4324   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.9832   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9754    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.8866    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.8317   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.6792   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.0922   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.8327   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1420   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.6962   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.9822   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -0.7688   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    0.0120   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    1.2130   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187    2.8217   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    3.6921   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    1.9655   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    0.7188   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    3.0603    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.4760    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    0.9396    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8534    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.1451    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6625    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.1842    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  2  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 34 55  1  0
 55 56  1  0
 13 57  1  0
 57 58  2  0
  9  3  1  0
 17 12  1  0
 32 19  1  0
 53 36  1  0
 57  7  1  0
 55 15  1  0
 51 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  6 63  1  0
  9 64  1  0
 14 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 33 75  1  0
 34 76  1  1
 36 77  1  1
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  6
 41 83  1  0
 41 84  1  0
 42 85  1  6
 44 86  1  6
 46 87  1  0
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  6
 50 92  1  0
 51 93  1  1
 52 94  1  0
 53 95  1  1
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END


  Mrv1652307012121573D          

 98104  0  0  0  0            999 V2000
    8.7026    6.8409    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.5194    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    5.0414    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.8105    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    5.2859    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    6.0605    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.9823    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    3.1922    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    3.7324    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.7852    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.1366    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2287    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.0127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.5038    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2044    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.1019    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.7983    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.9109    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2571    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -3.5246    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -4.4500    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -5.8136   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -4.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -5.0699   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -6.2520   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -5.0824   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -6.3836   -1.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4691   -6.7118   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -5.9734   -3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -7.8956   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8422    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5528    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.3658    1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -0.8529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.2269    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -1.9466   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.1998   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456   -0.9210   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.1026   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    1.2490   -2.2066 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3299    0.1512   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1100    1.2293   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.0780   -1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8004    1.8801   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    2.0877   -2.3475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8285    2.7235   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1836    2.8313   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507    1.7039   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2230    2.0761    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.5773    0.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0115    0.5523    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0107    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1851    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2428    2.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.5309    3.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.4083    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.0627    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    6.9457    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    7.5400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    7.0915    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    6.8355    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0105    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    3.1022    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1373    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.6215    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -3.8442    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -6.6096    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -6.0286   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -5.8197   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -4.3916   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -7.1580   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -6.3948   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -8.4324   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.9832   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9754    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.8866    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.8317   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.6792   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.0922   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.8327   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1420   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.6962   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.9822   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -0.7688   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    0.0120   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    1.2130   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187    2.8217   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    3.6921   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    1.9655   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    0.7188   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    3.0603    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.4760    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    0.9396    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8534    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.1451    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6625    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.1842    4.0234 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 24 32  2  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 57  1  0  0  0  0
 57 58  2  0  0  0  0
  9  3  1  0  0  0  0
 17 12  1  0  0  0  0
 32 19  1  0  0  0  0
 53 36  1  0  0  0  0
 57  7  1  0  0  0  0
 55 15  1  0  0  0  0
 51 44  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  4 62  1  0  0  0  0
  6 63  1  0  0  0  0
  9 64  1  0  0  0  0
 14 65  1  0  0  0  0
 18 66  1  0  0  0  0
 21 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  1  0  0  0
 36 77  1  1  0  0  0
 38 78  1  6  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  6  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  6  0  0  0
 44 86  1  6  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  1  0  0  0
 48 90  1  0  0  0  0
 49 91  1  6  0  0  0
 50 92  1  0  0  0  0
 51 93  1  1  0  0  0
 52 94  1  0  0  0  0
 53 95  1  1  0  0  0
 54 96  1  0  0  0  0
 55 97  1  1  0  0  0
 56 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)C1=C(O[H])C2=C(C([H])=C1C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]1([H])O[H])[C@@]([H])(O[H])C1=C([H])C3=C(C(=O)C4=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C4C3=O)C(O[H])=C21

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)/t11-,18-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1

> <INCHI_KEY>
HELMFNXPQUQJFY-FPDYCEOPSA-N

> <FORMULA>
C38H40N2O18

> <MOLECULAR_WEIGHT>
812.734

> <EXACT_MASS>
812.227612456

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
82.04991469293311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(10S,11S)-10-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}acetic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-1.31266154619197

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.006984687975957

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.698114573500166

> <JCHEM_PKA_STRONGEST_BASIC>
8.905818962934926

> <JCHEM_POLAR_SURFACE_AREA>
334.55

> <JCHEM_REFRACTIVITY>
193.7751

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(10S,11S)-10-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    8.7026    6.8409    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.5194    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    5.0414    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.8105    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    5.2859    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    6.0605    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.9823    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    3.1922    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    3.7324    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.7852    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.1366    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2287    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.0127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.5038    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2044    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.1019    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.7983    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.9109    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2571    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -3.5246    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -4.4500    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -5.8136   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -4.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -5.0699   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -6.2520   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -5.0824   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -6.3836   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -6.7118   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -5.9734   -3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -7.8956   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8422    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5528    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.3658    1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -0.8529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.2269    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -1.9466   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.1998   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456   -0.9210   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.1026   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    1.2490   -2.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.1512   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1100    1.2293   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.0780   -1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8004    1.8801   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    2.0877   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    2.7235   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1836    2.8313   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507    1.7039   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2230    2.0761    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.5773    0.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0115    0.5523    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0107    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1851    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2428    2.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.5309    3.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.4083    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.0627    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    6.9457    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    7.5400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    7.0915    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    6.8355    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0105    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    3.1022    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1373    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.6215    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -3.8442    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -6.6096    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -6.0286   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -5.8197   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -4.3916   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -7.1580   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -6.3948   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -8.4324   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.9832   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9754    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.8866    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.8317   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.6792   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.0922   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.8327   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1420   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.6962   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.9822   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -0.7688   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    0.0120   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    1.2130   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187    2.8217   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    3.6921   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    1.9655   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    0.7188   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    3.0603    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.4760    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    0.9396    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8534    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.1451    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6625    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.1842    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  2  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 34 55  1  0
 55 56  1  0
 13 57  1  0
 57 58  2  0
  9  3  1  0
 17 12  1  0
 32 19  1  0
 53 36  1  0
 57  7  1  0
 55 15  1  0
 51 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  6 63  1  0
  9 64  1  0
 14 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 33 75  1  0
 34 76  1  1
 36 77  1  1
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  6
 41 83  1  0
 41 84  1  0
 42 85  1  6
 44 86  1  6
 46 87  1  0
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  6
 50 92  1  0
 51 93  1  1
 52 94  1  0
 53 95  1  1
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.703   6.841   1.837  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.329   5.519   1.506  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.055   5.041   1.726  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.037   5.811   2.289  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.781   5.286   2.487  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.779   6.061   3.047  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.553   3.982   2.117  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.525   3.192   1.561  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.791   3.732   1.364  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.258   1.785   1.167  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.185   1.137   0.672  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.943   1.229   1.372  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.962   2.013   1.929  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.708   1.504   2.131  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.398   0.204   1.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.391  -0.589   1.218  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.652  -0.102   1.007  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.644  -0.798   0.467  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.996  -1.911   0.739  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.659  -2.257   0.863  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.275  -3.525   0.511  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.171  -4.450   0.040  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.670  -5.814  -0.323  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.532  -4.129  -0.099  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.442  -5.070  -0.679  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.823  -6.252  -0.889  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.763  -5.082  -1.078  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.248  -6.384  -1.651  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.469  -6.712  -2.880  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.567  -5.973  -3.353  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.721  -7.896  -3.579  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.910  -2.842   0.267  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.203  -2.553   0.153  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.443  -1.366   1.294  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.164  -0.853   0.217  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.485  -1.227   0.201  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.839  -1.947  -0.932  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.795  -1.200  -2.093  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.346  -0.921  -2.516  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.495   0.103  -2.063  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.653   1.249  -2.207  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.330   0.151  -0.762  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.110   1.229  -0.838  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.458   1.078  -1.063  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.800   1.880  -2.121  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.129   2.088  -2.348  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.829   2.724  -1.136  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.184   2.831  -1.381  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.651   1.704  -0.027  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.223   2.076   1.163  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.154   1.577   0.186  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.011   0.552   1.153  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.389  -0.011   0.386  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.062  -0.185   1.589  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.021  -0.243   2.119  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.013  -0.531   3.505  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.241   3.408   2.315  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.295   4.063   2.818  0.00  0.00           O+0
HETATM   59  H   UNK     0       8.989   6.946   2.900  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.887   7.540   1.559  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.583   7.091   1.180  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.264   6.835   2.566  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.902   7.011   3.329  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.533   3.102   0.930  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.921   2.137   2.579  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.584  -0.622   0.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.768  -3.844   0.594  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.050  -6.610   0.351  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.707  -6.029  -1.393  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.448  -5.820  -0.097  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.498  -4.392  -1.091  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.980  -7.158  -0.898  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.322  -6.395  -1.779  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.892  -8.432  -3.860  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.026  -2.983  -0.088  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.146  -1.975   1.893  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.655  -1.887   1.073  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.221  -1.832  -2.898  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.655  -1.679  -2.132  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.024   0.092  -2.132  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.340  -0.833  -3.621  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.249   0.142  -2.873  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.720   1.696  -3.146  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.829   1.982  -1.498  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.951  -0.769  -0.858  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.768   0.012  -1.165  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.712   1.213  -2.630  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.219   2.822  -3.170  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.403   3.692  -0.866  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.607   1.966  -1.608  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.023   0.719  -0.378  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.322   3.060   1.169  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.697   2.476   0.620  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.413   0.940   1.990  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.721   0.853   0.539  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.178  -1.145   1.765  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.645   0.663   2.035  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.414   0.184   4.023  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   63                                                       
CONECT    7    5    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   64                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   65                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   66                                                       
CONECT   19   16   20   32                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   68   69   70                                             
CONECT   24   22   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   71                                                  
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   74                                                       
CONECT   32   24   33   19                                                  
CONECT   33   32   75                                                       
CONECT   34   20   35   55   76                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   53   77                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40   78                                             
CONECT   39   38   79   80   81                                             
CONECT   40   38   41   42   82                                             
CONECT   41   40   83   84                                                  
CONECT   42   40   43   53   85                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   51   86                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   87   88                                             
CONECT   47   46   48   49   89                                             
CONECT   48   47   90                                                       
CONECT   49   47   50   51   91                                             
CONECT   50   49   92                                                       
CONECT   51   49   52   44   93                                             
CONECT   52   51   94                                                       
CONECT   53   42   54   36   95                                             
CONECT   54   53   96                                                       
CONECT   55   34   56   15   97                                             
CONECT   56   55   98                                                       
CONECT   57   13   58    7                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   14                                                            
CONECT   66   18                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
    8.7026    6.8409    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.5194    1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    5.0414    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.8105    2.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    5.2859    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    6.0605    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.9823    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    3.1922    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906    3.7324    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    1.7852    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848    1.1366    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2287    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    2.0127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.5038    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.2044    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5891    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.1019    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.7983    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.9109    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -2.2571    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -3.5246    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -4.4500    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -5.8136   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320   -4.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -5.0699   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -6.2520   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -5.0824   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -6.3836   -1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -6.7118   -2.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -5.9734   -3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209   -7.8956   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8422    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.5528    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.3658    1.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1640   -0.8529    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850   -1.2269    0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -1.9466   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949   -1.1998   -2.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456   -0.9210   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.1026   -2.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6530    1.2490   -2.2066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.1512   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1100    1.2293   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    1.0780   -1.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8004    1.8801   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    2.0877   -2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285    2.7235   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1836    2.8313   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507    1.7039   -0.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2230    2.0761    1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1539    1.5773    0.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0115    0.5523    1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0107    0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0619   -0.1851    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2428    2.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132   -0.5309    3.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    3.4083    2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    4.0627    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9894    6.9457    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    7.5400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    7.0915    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    6.8355    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    7.0105    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    3.1022    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    2.1373    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -0.6215    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -3.8442    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -6.6096    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -6.0286   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -5.8197   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -4.3916   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -7.1580   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -6.3948   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -8.4324   -3.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -2.9832   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9754    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -1.8866    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -1.8317   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.6792   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.0922   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.8327   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.1420   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.6962   -3.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.9822   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -0.7688   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    0.0120   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7120    1.2130   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2187    2.8217   -3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4027    3.6921   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6072    1.9655   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0231    0.7188   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    3.0603    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6972    2.4760    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131    0.9396    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8534    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -1.1451    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6625    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.1842    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  2  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
 53 54  1  0
 34 55  1  0
 55 56  1  0
 13 57  1  0
 57 58  2  0
  9  3  1  0
 17 12  1  0
 32 19  1  0
 53 36  1  0
 57  7  1  0
 55 15  1  0
 51 44  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  4 62  1  0
  6 63  1  0
  9 64  1  0
 14 65  1  0
 18 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 33 75  1  0
 34 76  1  1
 36 77  1  1
 38 78  1  6
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  6
 41 83  1  0
 41 84  1  0
 42 85  1  6
 44 86  1  6
 46 87  1  0
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  6
 50 92  1  0
 51 93  1  1
 52 94  1  0
 53 95  1  1
 54 96  1  0
 55 97  1  1
 56 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Des-N-methyl-pradimicin D	MeSH
2-({[(10S,11S)-10-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetate	Generator

Chemical Formula

C₃₈H₄₀N₂O₁₈

Average Mass

812.7340 Da

Monoisotopic Mass

812.22761 Da

IUPAC Name

2-{[(10S,11S)-10-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}acetic acid

Traditional Name

{[(10S,11S)-10-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=CC4=C(C(O)=C3C(=O)C2=C1)C1=C(O)C(C(=O)NCC(O)=O)=C(C)C=C1[C@H](O[C@@H]1O[C@H](C)[C@H](N)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H]4O

InChI Identifier

InChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)/t11-,18-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1

InChI Key

HELMFNXPQUQJFY-FPDYCEOPSA-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
Actinomadura	NPAtlas	2387770
Actinomadura hibisca	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Actinomadura hibisca P157-2 (ATCC 53557)	KNApSAcK Database	22123792

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	0.7	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	334.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.78 m³·mol⁻¹	ChemAxon
Polarizability	82.05 Å³	ChemAxon
Number of Rings	7	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

NPA020694

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017597

Chemspider ID

401868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

456406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawada Y, Nishio M, Yamamoto H, Hatori M, Miyaki T, Konishi M, Oki T: New antifungal antibiotics, pradimicins D and E. Glycine analogs of pradimicins A and C. J Antibiot (Tokyo). 1990 Jul;43(7):771-7. doi: 10.7164/antibiotics.43.771. [PubMed:2387770 ]

Showing NP-Card for Pradimicin E (NP0011952)

MOL for NP0011952 (Pradimicin E)

3D MOL for NP0011952 (Pradimicin E)

3D SDF for NP0011952 (Pradimicin E)

3D-SDF for NP0011952 (Pradimicin E)

PDB for NP0011952 (Pradimicin E)

3D PDB for NP0011952 (Pradimicin E)

SMILES for NP0011952 (Pradimicin E)

INCHI for NP0011952 (Pradimicin E)

Structure for NP0011952 (Pradimicin E)

3D Structure for NP0011952 (Pradimicin E)