NP-MRD: Showing NP-Card for Congmunoside XIII (NP0085072)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:40:34 UTC

Updated at

2022-04-29 05:40:34 UTC

NP-MRD ID

NP0085072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Congmunoside XIII

Description

Congmunoside XIII is found in Aralia elata .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207402D          

111122  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1220   -2.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6870    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1069    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  1  0  0  0
 17 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  6  0  0  0
 45 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 43 63  1  0  0  0  0
 63 64  1  6  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  5 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
  2 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 74 82  1  0  0  0  0
 82 83  1  1  0  0  0
 83 84  1  0  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  6  0  0  0
 86 88  1  0  0  0  0
 88 89  1  1  0  0  0
 88 90  1  0  0  0  0
 90 91  1  6  0  0  0
 90 92  1  0  0  0  0
 92 93  1  1  0  0  0
 93 94  1  0  0  0  0
 95 94  1  6  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  6  0  0  0
 98 99  1  0  0  0  0
 97100  1  0  0  0  0
100101  1  1  0  0  0
100102  1  0  0  0  0
102103  1  6  0  0  0
102104  1  0  0  0  0
 95104  1  0  0  0  0
104105  1  1  0  0  0
 92106  1  0  0  0  0
 85106  1  0  0  0  0
 83107  2  0  0  0  0
 82108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
 73110  1  0  0  0  0
  2110  1  0  0  0  0
110111  1  6  0  0  0
M  END

     RDKit          3D

224235  0  0  0  0  0  0  0  0999 V2000
    7.7811   -0.9245   -4.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086   -1.2441   -2.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4159   -0.0515   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.5138   -2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963   -3.6461   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -3.3501   -0.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7812   -3.5012    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -4.3866    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -2.6901    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7311   -2.8516    1.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6522   -1.7066    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146   -0.8580    2.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7490    0.0983    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.9220    1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    1.8312    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1182    1.5810   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2319    2.0916    0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4799    1.6242    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    2.2178    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2482    3.6125    0.0608 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9739    4.0795   -1.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8360    4.1571    0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8760    5.4084    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8264    3.2457    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5551    3.6934    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -1.4841    2.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4430   -1.2292    3.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0570   -2.9694    2.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3145   -3.4902    2.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -3.2175    1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2163   -4.5820    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -4.3808   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -4.0454   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -2.7573   -0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3077   -1.9927   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -1.9233   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -1.1659    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.0435    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.6107    0.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9805   -1.4484    1.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7808   -2.1887    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    0.0388    1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.5095    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.1147    0.6715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7816    0.4744    1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059    1.5806    0.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0895    2.6575    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.8303    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    3.7533   -0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8755    5.0971   -1.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    2.9254   -0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8568    3.7460   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884    4.2001   -1.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4713    5.5827   -1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0730    5.8336   -2.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5938    7.1490   -3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1867    7.4112   -4.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    5.7795   -2.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0613    4.9519   -3.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9121    5.2683   -1.3062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5341    6.1220   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5196    6.5184    0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6932    7.9113    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9661    8.3008    0.7677 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.0247    9.8113    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0901   10.4294    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2177    7.8257    2.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1869    6.8235    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9453    7.3766    2.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1339    8.4852    3.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2210    6.3133    1.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6742    5.0763    2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222    3.9621   -1.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6607    3.1039   -2.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    1.6418   -0.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0411    0.5436   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.2561   -0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5924   -1.5490   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5675   -2.5095    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8041   -3.7870    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767   -4.8848    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738   -5.6691    0.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4188   -5.9141    1.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3431   -6.5941    0.2719 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7535   -6.5005    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6404   -7.2138    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9593   -8.0686    0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2368   -8.6519   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4885   -8.1556    0.6251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3966   -8.1425    2.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803   -7.0832   -0.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5830   -7.3610   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829   -2.6229   -1.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7900   -2.9839   -0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6107   -1.2812   -1.7422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7831   -1.2597   -2.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -0.1247   -0.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3619   -0.0905    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -1.2754    0.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1700   -2.1735    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.3790   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.7614    0.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1795   -3.2055   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -3.6705   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -2.9624    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1625   -3.8806    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -1.9540   -0.9361 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3328   -1.3741   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    0.0044   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483   -1.7590   -4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918   -0.7359   -4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135    0.8088   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -0.1280   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.2018   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -2.3524   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -2.8134   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -4.0356   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761   -4.5039   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437   -3.6910    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   -0.1586    3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6946   -0.4749    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    0.7490    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    1.5869   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1212    1.7695   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6221    0.5292    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    1.9226    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    2.5930    2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    4.0020    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7009    4.7029   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    4.3705   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0234    5.2172    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8907    3.4083    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1529    3.0975   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7876   -0.9998    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9489   -1.8375    4.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142   -3.4631    3.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5643   -3.5290    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918   -2.6989    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638   -5.1201    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -4.7022    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -5.2907   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -4.9369   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.9700   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.9300   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -2.5547   -3.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -1.8954   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -0.5652    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    0.0744    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -1.3721    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.9219   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.1266    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -2.2841    3.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -1.5348    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.1964    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.6447    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.0941    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.6102    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.8195   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.8994   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    4.1770    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    4.6893    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    3.4474   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253    5.6171   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    2.7547   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    3.7245   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    5.0373   -3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084    7.9875   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    7.0092   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5258    6.6060   -5.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9493    6.8203   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    4.5967   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626    4.9838   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5147    6.0703    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7178    7.9211    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8483   10.1753   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   10.1759    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5590   11.1242    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6168    8.6645    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9368    7.1679    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2372    6.9437    3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5710    8.2643    3.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1365    6.4499    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6498    5.0965    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3644    3.6036   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5246    2.7897   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.6594    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273    0.0688    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526   -2.2327    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -3.5219    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -4.0128   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5829   -5.3409   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236   -6.2477   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1205   -5.4503    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7500   -6.8950    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6794   -8.1760    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5661   -8.5881    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3692   -9.6278   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1241   -9.1288    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1301   -8.7240    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -7.0848    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436   -8.3060   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1086   -3.3565   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2182   -3.5175   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -1.1541   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628   -0.6979   -3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    0.8092   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1846   -0.4484   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.0937    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -3.1957    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.7175    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.4264   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.0989   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -0.3512   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.2080   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -3.4655   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -3.8073    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -4.7728   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.7576   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -3.4170    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -4.2039    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -4.8594    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -1.3108   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -0.3092   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -1.9638   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
107108  1  0
108  2  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 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
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 60 73  1  0
 73 74  1  0
 51 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 84 87  1  0
 87 88  1  0
 87 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 79 93  1  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 95 97  1  0
 97 98  1  0
 44 99  1  0
 99100  1  1
 99101  1  0
 99102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  1
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  6107  1  0
105 34  1  0
 30 10  1  0
 36107  1  0
105 39  1  0
 24 15  1  0
102 40  1  0
 75 46  1  0
 97 77  1  0
 73 53  1  0
 91 82  1  0
 71 62  1  0
107222  1  1
108223  1  0
108224  1  0
  1109  1  0
  1110  1  0
  1111  1  0
  3112  1  0
  3113  1  0
  3114  1  0
  4115  1  0
  4116  1  0
  5117  1  0
  5118  1  0
 32140  1  0
 32141  1  0
 33142  1  0
 33143  1  0
 35144  1  0
 35145  1  0
 35146  1  0
 37147  1  0
 38148  1  0
 38149  1  0
 39150  1  6
 41151  1  0
 41152  1  0
 41153  1  0
 42154  1  0
 42155  1  0
 43156  1  0
 43157  1  0
 44158  1  6
 46159  1  6
 48160  1  0
 48161  1  0
 49162  1  6
 50163  1  0
 51164  1  6
 53165  1  6
 55166  1  6
 56167  1  0
 56168  1  0
 57169  1  0
 58170  1  6
 59171  1  0
 60172  1  6
 62173  1  6
 64174  1  6
 65175  1  0
 65176  1  0
 66177  1  0
 67178  1  1
 68179  1  0
 69180  1  1
 70181  1  0
 71182  1  6
 72183  1  0
 73184  1  1
 74185  1  0
 75186  1  1
 77187  1  1
 79188  1  1
 80189  1  0
 80190  1  0
 82191  1  6
 84192  1  6
 85193  1  0
 85194  1  0
 86195  1  0
 87196  1  1
 88197  1  0
 89198  1  6
 90199  1  0
 91200  1  1
 92201  1  0
 93202  1  6
 94203  1  0
 95204  1  6
 96205  1  0
 97206  1  6
 98207  1  0
100208  1  0
100209  1  0
100210  1  0
101211  1  0
101212  1  0
101213  1  0
102214  1  6
103215  1  0
103216  1  0
104217  1  0
104218  1  0
106219  1  0
106220  1  0
106221  1  0
 10119  1  1
 12120  1  1
 13121  1  0
 13122  1  0
 15123  1  6
 17124  1  6
 18125  1  0
 18126  1  0
 19127  1  0
 20128  1  1
 21129  1  0
 22130  1  6
 23131  1  0
 24132  1  1
 25133  1  0
 26134  1  6
 27135  1  0
 28136  1  1
 29137  1  0
 30138  1  6
 31139  1  0
M  END


  Mrv1652304292207402D          

111122  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -6.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -6.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1220   -2.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6870    0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1069    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  1  0  0  0
 17 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  6  0  0  0
 45 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 43 63  1  0  0  0  0
 63 64  1  6  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  5 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
  2 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 74 82  1  0  0  0  0
 82 83  1  1  0  0  0
 83 84  1  0  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  6  0  0  0
 86 88  1  0  0  0  0
 88 89  1  1  0  0  0
 88 90  1  0  0  0  0
 90 91  1  6  0  0  0
 90 92  1  0  0  0  0
 92 93  1  1  0  0  0
 93 94  1  0  0  0  0
 95 94  1  6  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  6  0  0  0
 98 99  1  0  0  0  0
 97100  1  0  0  0  0
100101  1  1  0  0  0
100102  1  0  0  0  0
102103  1  6  0  0  0
102104  1  0  0  0  0
 95104  1  0  0  0  0
104105  1  1  0  0  0
 92106  1  0  0  0  0
 85106  1  0  0  0  0
 83107  2  0  0  0  0
 82108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
 73110  1  0  0  0  0
  2110  1  0  0  0  0
110111  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3/t27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1

> <INCHI_KEY>
BIHRHVZSOZTEPC-AWNRXXJISA-N

> <FORMULA>
C71H116O37

> <MOLECULAR_WEIGHT>
1561.672

> <EXACT_MASS>
1560.719544675

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
157.68088169460628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-5.667913591999998

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.935515790260274

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555988390804568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786299712283608

> <JCHEM_POLAR_SURFACE_AREA>
591.3500000000003

> <JCHEM_REFRACTIVITY>
354.573

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.894  -4.565   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.664  -5.898   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.274  -9.899   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.044 -11.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.274 -12.567   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.584 -11.233   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.354 -12.567   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.584  -8.566   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.894  -9.899   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.664 -11.233   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.028  -5.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.204  -0.564   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      25.974   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.514   0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.284  -0.564   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.204   2.104   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.974   3.437   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      22.894   3.437   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      22.894   0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.816   1.232   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      22.600   1.675   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -0.976  12.773   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -0.976  15.440   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -2.516  15.440   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0       3.644  12.773   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   69  110                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   67                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   65                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33                                                            
CONECT   35   28   36                                                       
CONECT   36   35   33   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   26   19   40                                                  
CONECT   40   39                                                            
CONECT   41   17   12   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   63                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59   45   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   43   64                                                  
CONECT   64   63                                                            
CONECT   65   10   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66    5   68   69                                             
CONECT   68   67                                                            
CONECT   69   67    2   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74  110                                                  
CONECT   74   73   75   76   82                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   74   83  108                                             
CONECT   83   82   84  107                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86  106                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93  106                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96  104                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98  100                                                  
CONECT   98   97   99                                                       
CONECT   99   98                                                            
CONECT  100   97  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102   95  105                                                  
CONECT  105  104                                                            
CONECT  106   92   85                                                       
CONECT  107   83                                                            
CONECT  108   82  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109   73    2  111                                             
CONECT  111  110                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  244    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₁H₁₁₆O₃₇

Average Mass

1561.6720 Da

Monoisotopic Mass

1560.71954 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3/t27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1

InChI Key

BIHRHVZSOZTEPC-AWNRXXJISA-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
Aralia elata	Plant	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	-0.37	ALOGPS
logP	-5.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	591.35 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	354.57 m³·mol⁻¹	ChemAxon
Polarizability	157.68 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Congmunoside XIII (NP0085072)

MOL for NP0085072 (Congmunoside XIII)

3D MOL for NP0085072 (Congmunoside XIII)

3D SDF for NP0085072 (Congmunoside XIII)

3D-SDF for NP0085072 (Congmunoside XIII)

PDB for NP0085072 (Congmunoside XIII)

3D PDB for NP0085072 (Congmunoside XIII)

SMILES for NP0085072 (Congmunoside XIII)

INCHI for NP0085072 (Congmunoside XIII)

Structure for NP0085072 (Congmunoside XIII)

3D Structure for NP0085072 (Congmunoside XIII)