NP-MRD: Showing NP-Card for Chondropsin D (NP0080526)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 01:31:57 UTC

Updated at

2022-04-29 01:31:57 UTC

NP-MRD ID

NP0080526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chondropsin D

Description

Chondropsin D is found in Chondropsis sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203312D          

112113  0  0  1  0            999 V2000
   -4.4492    6.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    6.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8941    6.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    6.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    5.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    5.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1498    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8030    3.6742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338    2.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6200    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0153   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -2.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4103   -2.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2261   -2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0068   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7273   -1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9468   -0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -0.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3105    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5888    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7240    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7116    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5522    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2508    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8171    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124    5.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    6.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    6.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    6.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    7.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3063   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838   -2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -3.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4964   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    3.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    4.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    4.8353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7081    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7081    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    4.8353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5660    4.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    4.8353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4238    4.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1383    4.8353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8528    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8528    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6733    6.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    6.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817    9.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    9.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8528   10.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1383   10.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   11.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   10.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   11.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   12.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508   11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673   10.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    5.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    7.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716    7.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    7.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    8.6594    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 40  1  0  0  0  0
 39 41  1  6  0  0  0
 20 42  1  1  0  0  0
 19 43  1  1  0  0  0
 18 44  1  1  0  0  0
 17 45  1  0  0  0  0
 15 46  1  1  0  0  0
 14 47  1  6  0  0  0
 13 48  1  0  0  0  0
 10 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  9 58  1  6  0  0  0
  8 59  1  1  0  0  0
  7 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 75 81  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  1  0  0  0  0
 91 96  1  0  0  0  0
 91 97  1  0  0  0  0
 90 98  1  6  0  0  0
 89 99  1  6  0  0  0
 86100  1  0  0  0  0
 86101  1  0  0  0  0
 74102  1  6  0  0  0
 73103  1  6  0  0  0
 71104  1  0  0  0  0
 68105  1  6  0  0  0
 63106  1  1  0  0  0
  6107  1  6  0  0  0
  2108  1  6  0  0  0
108109  1  1  0  0  0
108110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
M  END

     RDKit          3D

245246  0  0  0  0  0  0  0  0999 V2000
   -3.8934    6.9483   -3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    8.3098   -3.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    9.2922   -3.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    8.9095   -3.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   10.6981   -3.7470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1952   11.3724   -4.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   10.7791   -4.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   11.5690   -2.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5431   12.8440   -2.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   11.0756   -1.4727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9017   12.2439   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    9.9711   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    9.8038   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    9.0793    0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4792    9.8120    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    8.2672    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    8.0579   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    8.3372   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    7.2828   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    6.0926   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    7.4839   -1.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    6.3400   -2.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1248    6.6368   -3.6314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7208    7.8607   -3.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    5.5599   -4.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9948    4.2525   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    6.0387   -5.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    6.4040   -1.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1813    7.4258   -1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    5.0709   -0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0088    4.3855   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    4.3938   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    3.1160   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    2.1229   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    2.5875   -3.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1508    3.6065   -4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    2.1832   -2.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9123    3.4056   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982    1.1034   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -0.2589   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972   -1.1120   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4160   -1.2178   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -2.3819   -0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5593   -3.3190   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -2.1376   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.9157   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.0979   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -2.6656   -0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8691   -3.1365    1.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8605   -3.6444    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.9906    1.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8799   -0.7171    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.2662    3.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248   -2.6077    4.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -1.9019    5.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.8589    5.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -2.3155    6.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -1.2514    7.2747 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4871   -1.8317    8.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.0218    6.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    0.7239    5.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.3153    7.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -3.1054    2.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -2.6186    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -3.3168    4.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -2.6396    5.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -4.8123    4.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8007   -5.1533    5.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -5.3983    5.6690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2793   -6.3230    6.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -5.7642    5.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -7.0196    5.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -7.5453    5.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -7.9593    4.4722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1001   -7.7570    4.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -8.3591    3.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1713   -9.8048    3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -7.9408    1.9632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3051   -7.7039    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -8.9774    1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -8.4037    1.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4067   -8.4152   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -8.4393   -0.7619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0038   -7.7948   -2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6362   -7.6064    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   -6.5876    0.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6116   -5.6341    1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -4.3013    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -3.2095    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -3.0400    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -3.3878    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -3.2816   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858   -1.9086   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817   -1.6285   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -2.3457   -2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -2.8781   -1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -2.1365   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.7551   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.0740   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.2638   -2.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.7067   -2.9407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7484   -1.9480   -3.7992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5991   -2.1828   -4.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.6224   -5.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -1.5845   -6.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -1.3553   -5.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.8237   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    0.2962   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -2.0179   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.9645   -1.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321   -4.4095   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -7.1759    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    6.3838   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    6.8075   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    6.6409   -3.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9762   11.7412   -3.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   10.5686   -5.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   12.1620   -5.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   10.0258   -4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   10.4961   -5.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   11.8081   -4.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   11.6464   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   12.9674   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   10.8693   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348   12.4016   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   13.1917   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   12.0229    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    8.9830    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   10.4892    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   10.2813    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    7.4156    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    9.0239    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    7.9273    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    6.9927   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    9.3512   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    8.4174   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    5.4417   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    6.7500   -4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    7.7032   -4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    5.4266   -4.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    3.6031   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    4.4354   -4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    3.6928   -5.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    5.1780   -6.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    6.8203   -5.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    6.3609   -6.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    6.8504   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    7.1505   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    5.4768   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.0125   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    5.2671    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    3.7292    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    5.0263   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.3714   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619    1.1254   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    1.9270   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    1.7415   -3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065    3.4791   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202    1.9437   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    3.1082   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    3.6795   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    4.2043   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    1.0065   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.4902   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513   -0.6726   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120   -0.4094   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807   -0.4052    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -1.0602    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471   -2.9417    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -3.5666   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -4.2526   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9399   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -4.1051   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -1.5216   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -3.9503    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664   -2.9508    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.7477    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -0.0411    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.9775    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.0901    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.2633    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -2.5440    5.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -3.2734    6.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.0890    7.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -1.2733    9.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.2841    8.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700   -2.9238    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -4.1644    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.6385    3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.9158    6.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -3.0340    5.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.5599    5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -5.1558    3.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -5.8454    4.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -4.4778    6.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -5.8674    7.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -6.5675    6.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -7.2359    6.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -5.0129    5.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -8.2745    6.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -6.7558    5.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -7.9923    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -8.9198    5.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -8.4055    4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -7.7859    2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848  -10.3926    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154  -10.3051    4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -9.9760    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -7.0209    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -6.8108    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -9.5980    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -9.6684    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -9.1353    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -9.3177   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -7.4712   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129   -9.4904   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -6.7243   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0271   -7.8784   -2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -8.3047   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1135   -8.2447    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -7.0167   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969   -6.0170    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7718   -6.0528    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939   -5.6152    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -4.1952    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -2.4345    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6514   -2.6234    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5744   -3.7596    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5579   -3.3624   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825   -4.0905   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -1.7959    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -1.1719   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2325   -0.8447   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365   -2.5177   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -3.9176   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.6322   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.5460   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0922   -3.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -2.8429   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -3.0313   -4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.6925   -5.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -2.9329   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -4.5541   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -4.8405   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -4.9765   -0.7073 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
  3  5  1  0
  5  6  1  6
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48110  1  0
110111  1  0
110109  1  0
109107  1  0
107108  2  0
107101  1  0
101100  1  0
100 98  1  0
 98 99  2  0
 98 97  1  0
 97 96  2  0
 96 95  1  0
 95 94  2  0
 94 93  1  0
 93 92  1  0
 92 91  1  0
 91 90  2  0
 90 89  1  0
 89 88  2  0
 88 87  1  0
 87 86  1  0
 86 85  1  0
 85 83  1  0
 83 84  1  0
 83 82  1  0
 82 81  1  0
 81 80  1  0
 80 78  1  0
 78 79  1  0
 78 76  1  0
 76 77  1  0
 76 74  1  0
 74 75  1  0
 74 72  1  0
 72 73  1  0
 72 71  2  0
 71 69  1  0
 69 70  1  0
 69 67  1  0
 67 68  1  0
 67 65  1  0
 65 66  1  0
 65 64  2  0
 64 63  1  0
 63 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 62  1  0
 60 61  2  0
 53 51  1  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 81112  1  0
101102  1  0
102103  1  0
102104  1  0
104106  1  0
104105  2  0
 49 48  1  0
112 86  1  0
  1113  1  0
  1114  1  0
  1115  1  0
  6116  1  0
  6117  1  0
  6118  1  0
  7119  1  0
  7120  1  0
  7121  1  0
  8122  1  1
  9123  1  0
 10124  1  6
 11125  1  0
 11126  1  0
 11127  1  0
 15128  1  0
 15129  1  0
 15130  1  0
 16131  1  0
 16132  1  0
 16133  1  0
 17134  1  0
 18135  1  0
 21136  1  0
 22137  1  6
 23138  1  6
 24139  1  0
 25140  1  1
 26141  1  0
 26142  1  0
 26143  1  0
 27144  1  0
 27145  1  0
 27146  1  0
 28147  1  1
 29148  1  0
 30149  1  1
 31150  1  0
 31151  1  0
 31152  1  0
 32153  1  0
 34154  1  0
 34155  1  0
 34156  1  0
 35157  1  6
 36158  1  0
 37159  1  6
 38160  1  0
 38161  1  0
 38162  1  0
 39163  1  0
 39164  1  0
 40165  1  0
 40166  1  0
 41167  1  1
 42168  1  0
 43169  1  1
 44170  1  0
 44171  1  0
 44172  1  0
 47173  1  0
 48174  1  1
110242  1  6
111243  1  0
111244  1  0
111245  1  0
101238  1  6
100237  1  0
 97236  1  0
 96235  1  0
 95234  1  0
 94233  1  0
 93231  1  0
 93232  1  0
 92229  1  0
 92230  1  0
 91228  1  0
 90227  1  0
 89226  1  0
 88225  1  0
 87223  1  0
 87224  1  0
 86222  1  6
 85220  1  0
 85221  1  0
 83216  1  6
 84217  1  0
 84218  1  0
 84219  1  0
 82214  1  0
 82215  1  0
 81213  1  1
 80211  1  0
 80212  1  0
 78209  1  1
 79210  1  0
 76205  1  6
 77206  1  0
 77207  1  0
 77208  1  0
 74203  1  1
 75204  1  0
 73200  1  0
 73201  1  0
 73202  1  0
 71199  1  0
 69195  1  1
 70196  1  0
 70197  1  0
 70198  1  0
 67193  1  6
 68194  1  0
 66190  1  0
 66191  1  0
 66192  1  0
 64189  1  0
 63187  1  0
 63188  1  0
 53181  1  1
 57182  1  0
 57183  1  0
 58184  1  1
 59185  1  0
 62186  1  0
 51177  1  6
 52178  1  0
 52179  1  0
 52180  1  0
 49175  1  6
 50176  1  0
102239  1  1
103240  1  0
106241  1  0
M  END


  Mrv1652304292203312D          

112113  0  0  1  0            999 V2000
   -4.4492    6.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    6.4767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8941    6.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    6.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    5.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    5.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1498    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8030    3.6742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338    2.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6200    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0153   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -2.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4103   -2.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2261   -2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0068   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7273   -1.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9468   -0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -0.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3105    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5888    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7240    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7116    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5522    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2508    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8171    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6124    5.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    6.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    6.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727    6.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    7.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243   -1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3063   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6838   -2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4216   -3.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -3.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4964   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    3.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    4.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    4.8353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7081    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7081    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    4.8353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5660    4.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    4.8353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4238    4.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1383    4.8353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8528    4.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8528    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6733    6.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    6.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673    8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817    9.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    9.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8528   10.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1383   10.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   11.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   10.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   11.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   12.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508   11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673   10.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238    3.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    5.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    7.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5716    7.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    7.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    8.6594    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 40  1  0  0  0  0
 39 41  1  6  0  0  0
 20 42  1  1  0  0  0
 19 43  1  1  0  0  0
 18 44  1  1  0  0  0
 17 45  1  0  0  0  0
 15 46  1  1  0  0  0
 14 47  1  6  0  0  0
 13 48  1  0  0  0  0
 10 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  9 58  1  6  0  0  0
  8 59  1  1  0  0  0
  7 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 75 81  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 94 95  1  0  0  0  0
 91 96  1  0  0  0  0
 91 97  1  0  0  0  0
 90 98  1  6  0  0  0
 89 99  1  6  0  0  0
 86100  1  0  0  0  0
 86101  1  0  0  0  0
 74102  1  6  0  0  0
 73103  1  6  0  0  0
 71104  1  0  0  0  0
 68105  1  6  0  0  0
 63106  1  1  0  0  0
  6107  1  6  0  0  0
  2108  1  6  0  0  0
108109  1  1  0  0  0
108110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)\C=C\C(=O)N[C@@H]([C@@H](O)C(C)C)[C@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)CC[C@H](O)[C@H](C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)\C=C/C=C\CC\C=C/C=C\C[C@@H]2C[C@@H](C)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)\C(C)=C/[C@H](C)[C@@H](O)\C(C)=C/C[C@@H](OC(=O)C[C@@H](O)C(O)=O)[C@@H](C)[C@@H]1O)O2)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C83H133N3O26/c1-43(2)68(93)66(84-63(91)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(97)50(9)40-48(7)69(94)45(4)31-33-58(87)52(11)77(102)86-65-55(14)110-80(107)67(74(99)79(105)106)85-62(90)30-28-26-24-22-20-21-23-25-27-29-56-37-44(3)38-57(111-56)41-59(88)51(10)71(96)49(8)39-47(6)70(95)46(5)32-34-61(53(12)73(65)98)112-64(92)42-60(89)78(103)104/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-89,93-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,91)(H,85,90)(H,86,102)(H,103,104)(H,105,106)/b23-21-,26-24-,27-25-,30-28-,36-35+,46-32-,48-40+,49-39-/t44-,45+,47+,50+,51+,52+,53-,54+,55-,56-,57+,58+,59+,60-,61-,65+,66+,67-,68+,69+,70+,71-,72-,73+,74+,76-/m1/s1

> <INCHI_KEY>
WBOYXNHINMBQNA-OWFWXQBMSA-N

> <FORMULA>
C83H133N3O26

> <MOLECULAR_WEIGHT>
1588.972

> <EXACT_MASS>
1587.917731415

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
245

> <JCHEM_AVERAGE_POLARIZABILITY>
172.03327994998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[(2S,3S,6S,7S,8E,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy}-2-hydroxy-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
5.845328494666669

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.772250568806871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1628520376621965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200445454227606

> <JCHEM_POLAR_SURFACE_AREA>
489.63000000000005

> <JCHEM_REFRACTIVITY>
423.43629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-{[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[(2S,3S,6S,7S,8E,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy}-2-hydroxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0      -8.305  12.455   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.809  12.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.402  11.463   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.652  12.808   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.130  10.596   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.033   9.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.146   8.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.499   6.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.112   5.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.996   3.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.157   2.301   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.589   0.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.278  -0.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.202  -1.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.331  -2.834   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.629  -3.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.054  -4.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.560  -4.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.099  -4.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.622  -4.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.079  -3.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.424  -3.137   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.834  -1.652   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -16.325  -1.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.380   0.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.899   1.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.151   3.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.128   4.859   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.831   6.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.268   7.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.459   9.113   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.428  10.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.210  11.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.843  11.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.371  12.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.842  12.547   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.888  14.086   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -17.405  -2.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.996  -3.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.505  -4.234   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.076  -4.943   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.987  -5.880   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.191  -6.151   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.376  -6.097   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.600  -5.719   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.389  -4.053   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.057  -2.817   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.968  -1.364   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.543   3.809   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.293   2.464   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.503   1.142   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.833   2.441   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.583   1.096   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.793  -0.226   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.123   1.073   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.913   2.395   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.873  -0.272   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.408   5.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.049   7.378   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      -0.813   9.026   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.521   8.256   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.521   6.716   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.855   9.026   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.188   8.256   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.188   6.716   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.522   9.026   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.856   8.256   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.189   9.026   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.523   8.256   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       8.523   6.716   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.857   9.026   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.190   8.256   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.524   9.026   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.858   8.256   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.192   9.026   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.525   8.256   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.525   6.716   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      17.859   9.026   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.859  10.566   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      19.193   8.256   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0      15.192  10.566   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      16.525  11.336   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      18.057  11.497   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      16.525  12.876   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.859  13.646   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.859  15.186   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.859  16.726   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      19.193  17.496   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      16.525  17.496   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      16.525  19.036   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      15.192  19.806   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      13.858  20.576   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      12.524  19.806   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      13.858  22.116   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      12.524  22.886   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      15.962  21.139   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      14.422  18.472   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      17.859  19.806   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      15.192  16.726   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      19.399  15.186   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      16.319  15.186   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      13.858   6.716   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      12.524  10.566   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       9.857  10.566   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       7.189  10.566   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       1.855  10.566   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -1.858  10.511   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -6.311  13.547   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      -4.800  13.845   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      -7.325  14.707   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      -8.836  14.409   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      -6.827  16.164   0.000  0.00  0.00           O+0
CONECT    1    2   36                                                       
CONECT    2    1    3  108                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7  107                                                  
CONECT    7    6    8   60                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   58                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   48                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19   44                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    1   37                                                  
CONECT   37   36                                                            
CONECT   38   24   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   22                                                       
CONECT   41   39                                                            
CONECT   42   20                                                            
CONECT   43   19                                                            
CONECT   44   18                                                            
CONECT   45   17                                                            
CONECT   46   15                                                            
CONECT   47   14                                                            
CONECT   48   13                                                            
CONECT   49   10   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    9                                                            
CONECT   59    8                                                            
CONECT   60    7   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  106                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69  105                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72  104                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74  103                                                  
CONECT   74   73   75  102                                                  
CONECT   75   74   76   81                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   75   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87  100  101                                             
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   99                                                  
CONECT   90   89   91   98                                                  
CONECT   91   90   92   96   97                                             
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94                                                            
CONECT   96   91                                                            
CONECT   97   91                                                            
CONECT   98   90                                                            
CONECT   99   89                                                            
CONECT  100   86                                                            
CONECT  101   86                                                            
CONECT  102   74                                                            
CONECT  103   73                                                            
CONECT  104   71                                                            
CONECT  105   68                                                            
CONECT  106   63                                                            
CONECT  107    6                                                            
CONECT  108    2  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  226    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₃H₁₃₃N₃O₂₆

Average Mass

1588.9720 Da

Monoisotopic Mass

1587.91773 Da

IUPAC Name

(2R)-4-{[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[(2S,3S,6S,7S,8E,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[(2E,6R,7R)-7-hydroxy-4,4,6,8,8-pentamethyl-8-(methyl carboxy)-5-oxooct-2-enamido]-2,6,8,10,14-pentamethylpentadec-8-enamido]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy}-2-hydroxy-4-oxobutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)\C=C\C(=O)N[C@@H]([C@@H](O)C(C)C)[C@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)CC[C@H](O)[C@H](C)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)\C=C/C=C\CC\C=C/C=C\C[C@@H]2C[C@@H](C)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)\C(C)=C/[C@H](C)[C@@H](O)\C(C)=C/C[C@@H](OC(=O)C[C@@H](O)C(O)=O)[C@@H](C)[C@@H]1O)O2)[C@H](O)C(O)=O

InChI Identifier

InChI=1S/C83H133N3O26/c1-43(2)68(93)66(84-63(91)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(97)50(9)40-48(7)69(94)45(4)31-33-58(87)52(11)77(102)86-65-55(14)110-80(107)67(74(99)79(105)106)85-62(90)30-28-26-24-22-20-21-23-25-27-29-56-37-44(3)38-57(111-56)41-59(88)51(10)71(96)49(8)39-47(6)70(95)46(5)32-34-61(53(12)73(65)98)112-64(92)42-60(89)78(103)104/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-89,93-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,91)(H,85,90)(H,86,102)(H,103,104)(H,105,106)/b23-21-,26-24-,27-25-,30-28-,36-35+,46-32-,48-40+,49-39-/t44-,45+,47+,50+,51+,52+,53-,54+,55-,56-,57+,58+,59+,60-,61-,65+,66+,67-,68+,69+,70+,71-,72-,73+,74+,76-/m1/s1

InChI Key

WBOYXNHINMBQNA-OWFWXQBMSA-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
Chondropsis sp.	-	KNApSAcK

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	3.53	ALOGPS
logP	5.85	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	489.63 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	423.44 m³·mol⁻¹	ChemAxon
Polarizability	172.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Chondropsin D (NP0080526)

MOL for NP0080526 (Chondropsin D)

3D MOL for NP0080526 (Chondropsin D)

3D SDF for NP0080526 (Chondropsin D)

3D-SDF for NP0080526 (Chondropsin D)

PDB for NP0080526 (Chondropsin D)

3D PDB for NP0080526 (Chondropsin D)

SMILES for NP0080526 (Chondropsin D)

INCHI for NP0080526 (Chondropsin D)

Structure for NP0080526 (Chondropsin D)

3D Structure for NP0080526 (Chondropsin D)