NP-MRD: Showing NP-Card for Diasteltoxin B (NP0015690)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 00:53:34 UTC

Updated at

2021-07-15 17:20:39 UTC

NP-MRD ID

NP0015690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diasteltoxin B

Provided By

NPAtlas

Description

Diasteltoxin B is found in Aspergillus stellatus and Emericella. Based on a literature review very few articles have been published on Diasteltoxin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

120126  0  0  0  0            999 V2000
    9.1127   -1.0815   -3.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7417   -3.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2261   -1.6119   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1997   -2.2280   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -3.3162   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0732   -3.4552    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.2325    1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3770   -1.2167    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.5012    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5872    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.9259    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.0404    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.4025    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.3083    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.4493    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9068   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.7536    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4220   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.4345   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.9035   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0204   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.9653   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.2377   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2656   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7068    2.5555   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.3161    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    2.6687   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.4528    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.7854    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8095    2.4600   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.8139   -1.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9548    0.8010   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4070   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3204   -1.0991   -1.9490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5478   -2.4466   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1096   -0.1984    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8434   -0.7632    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -0.8975    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    1.2458    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7888    1.4946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.0259    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8369    1.3456    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    1.6351    0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    2.1812    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.1731    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6866    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    4.6509    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    3.2142    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.1819    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.6700    4.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.2271    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.6646    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.5426    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -1.8880    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -0.5694    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -2.8642    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9234   -4.0178    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2189   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6156   -1.2234   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.2244   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.5478   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -0.3186   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -1.8954   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879   -2.7906   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2135   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.5221   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.2576   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -2.3672    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2695    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4480    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.3784    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8826    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.9068    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4023    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7837   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.7930   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.6102   -5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.4821   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4885   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.1630   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.3936   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1359   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    3.0182   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.8634    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    3.1142   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    2.0027    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    3.8863    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268    2.5219   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0424   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552   -1.2641   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249   -0.4960   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -3.1850   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221   -2.3903   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6495   -2.8787   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.2955    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.9456    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -1.8214    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8644   -1.4503    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650    1.3604   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    2.5561    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0334    0.8345    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.8321    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    1.7160    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.6618    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    3.6597    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.3301    4.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8409    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.0699    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3873    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3578    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.8946    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -2.0588    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.0608    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.7051    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -4.8979    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -4.3166   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -0.1701   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.4644   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -1.3371   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.8732   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  6  0  0  0
 58  3  1  0  0  0  0
 56  5  1  0  0  0  0
 22 14  1  0  0  0  0
 41 29  1  0  0  0  0
 52 44  2  0  0  0  0
 43 14  1  0  0  0  0
 39 31  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 65  1  0  0  0  0
  3 66  1  6  0  0  0
  5 67  1  6  0  0  0
  7 68  1  1  0  0  0
  8 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  0  0  0  0
 18 75  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 23 81  1  0  0  0  0
 24 82  1  6  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 87  1  6  0  0  0
 31 88  1  6  0  0  0
 33 89  1  1  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  1  0  0  0
 42103  1  0  0  0  0
 43104  1  1  0  0  0
 48105  1  0  0  0  0
 51106  1  0  0  0  0
 51107  1  0  0  0  0
 51108  1  0  0  0  0
 53109  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 54112  1  1  0  0  0
 55113  1  0  0  0  0
 57114  1  0  0  0  0
 57115  1  0  0  0  0
 57116  1  0  0  0  0
 59117  1  0  0  0  0
 59118  1  0  0  0  0
 59119  1  0  0  0  0
 60120  1  0  0  0  0
M  END

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    9.1127   -1.0815   -3.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7417   -3.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -1.6119   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1997   -2.2280   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -3.3162   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0732   -3.4552    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.2325    1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3770   -1.2167    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.5012    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5872    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.9259    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.0404    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.4025    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.3083    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.4493    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9068   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.7536    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4220   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.4345   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.9035   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0204   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.9653   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.2377   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2656   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7068    2.5555   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.3161    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    2.6687   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.4528    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.7854    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8095    2.4600   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.8139   -1.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9548    0.8010   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4070   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3204   -1.0991   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478   -2.4466   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1096   -0.1984    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8434   -0.7632    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -0.8975    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    1.2458    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7888    1.4946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.0259    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8369    1.3456    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    1.6351    0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    2.1812    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.1731    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6866    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    4.6509    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    3.2142    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.1819    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.6700    4.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.2271    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.6646    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.5426    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -1.8880    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -0.5694    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -2.8642    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9234   -4.0178    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2189   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6156   -1.2234   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.2244   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.5478   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -0.3186   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -1.8954   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879   -2.7906   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2135   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.5221   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.2576   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -2.3672    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2695    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4480    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.3784    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8826    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.9068    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4023    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7837   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.7930   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.6102   -5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.4821   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4885   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.1630   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.3936   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1359   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    3.0182   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.8634    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    3.1142   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    2.0027    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    3.8863    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268    2.5219   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0424   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552   -1.2641   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249   -0.4960   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -3.1850   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221   -2.3903   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6495   -2.8787   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.2955    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.9456    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -1.8214    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8644   -1.4503    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650    1.3604   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    2.5561    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0334    0.8345    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.8321    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    1.7160    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.6618    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    3.6597    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.3301    4.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8409    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.0699    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3873    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3578    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.8946    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -2.0588    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.0608    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.7051    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -4.8979    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -4.3166   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -0.1701   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.4644   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -1.3371   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.8732   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  1
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
  7 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  0
 58 60  1  6
 58  3  1  0
 56  5  1  0
 22 14  1  0
 41 29  1  0
 52 44  2  0
 43 14  1  0
 39 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  5 67  1  6
  7 68  1  1
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 18 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  6
 31 88  1  6
 33 89  1  1
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  1
 48105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  1
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 59117  1  0
 59118  1  0
 59119  1  0
 60120  1  0
M  END


  Mrv1652307042107113D          

120126  0  0  0  0            999 V2000
    9.1127   -1.0815   -3.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7417   -3.0554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2261   -1.6119   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1997   -2.2280   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -3.3162   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0732   -3.4552    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.2325    1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3770   -1.2167    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.5012    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5872    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.9259    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.0404    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.4025    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.3083    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.4493    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9068   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.7536    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4220   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.4345   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.9035   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0204   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.9653   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.2377   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2656   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7068    2.5555   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.3161    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    2.6687   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.4528    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.7854    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8095    2.4600   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.8139   -1.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9548    0.8010   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4070   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3204   -1.0991   -1.9490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5478   -2.4466   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1096   -0.1984    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8434   -0.7632    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -0.8975    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    1.2458    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7888    1.4946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.0259    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8369    1.3456    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    1.6351    0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    2.1812    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.1731    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6866    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    4.6509    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    3.2142    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.1819    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.6700    4.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.2271    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.6646    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.5426    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -1.8880    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -0.5694    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -2.8642    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9234   -4.0178    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2189   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6156   -1.2234   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.2244   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.5478   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -0.3186   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -1.8954   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879   -2.7906   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2135   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.5221   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.2576   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -2.3672    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2695    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4480    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.3784    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8826    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.9068    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4023    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7837   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.7930   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.6102   -5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.4821   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4885   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.1630   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.3936   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1359   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    3.0182   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.8634    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    3.1142   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    2.0027    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    3.8863    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268    2.5219   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0424   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552   -1.2641   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249   -0.4960   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -3.1850   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221   -2.3903   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6495   -2.8787   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.2955    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.9456    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -1.8214    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8644   -1.4503    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650    1.3604   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    2.5561    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0334    0.8345    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.8321    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    1.7160    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.6618    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    3.6597    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.3301    4.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8409    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.0699    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3873    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3578    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.8946    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -2.0588    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.0608    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.7051    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -4.8979    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -4.3166   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -0.1701   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.4644   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -1.3371   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.8732   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  6  0  0  0
 58  3  1  0  0  0  0
 56  5  1  0  0  0  0
 22 14  1  0  0  0  0
 41 29  1  0  0  0  0
 52 44  2  0  0  0  0
 43 14  1  0  0  0  0
 39 31  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 65  1  0  0  0  0
  3 66  1  6  0  0  0
  5 67  1  6  0  0  0
  7 68  1  1  0  0  0
  8 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  0  0  0  0
 18 75  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 23 81  1  0  0  0  0
 24 82  1  6  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 87  1  6  0  0  0
 31 88  1  6  0  0  0
 33 89  1  1  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  1  0  0  0
 42103  1  0  0  0  0
 43104  1  1  0  0  0
 48105  1  0  0  0  0
 51106  1  0  0  0  0
 51107  1  0  0  0  0
 51108  1  0  0  0  0
 53109  1  0  0  0  0
 53110  1  0  0  0  0
 53111  1  0  0  0  0
 54112  1  1  0  0  0
 55113  1  0  0  0  0
 57114  1  0  0  0  0
 57115  1  0  0  0  0
 57116  1  0  0  0  0
 59117  1  0  0  0  0
 59118  1  0  0  0  0
 59119  1  0  0  0  0
 60120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]12OC(=O)C([H])=C(OC([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]1([H])O[C@@]3([H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]1([H])O[H])[C@]2([H])C1=C(C(OC([H])([H])[H])=C([H])C(=O)O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H60O14/c1-11-30-44(7,51)42(5)37(49)27(55-39(42)57-30)20-15-13-14-18-22-46-35(36-25(3)29(53-9)23-33(47)59-36)26(41(46,4)32(54-10)24-34(48)60-46)19-16-17-21-28-38(50)43(6)40(56-28)58-31(12-2)45(43,8)52/h13-24,26-28,30-31,35,37-40,49-52H,11-12H2,1-10H3/b14-13+,19-16+,20-15+,21-17+,22-18+/t26-,27+,28+,30+,31+,35+,37-,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1

> <INCHI_KEY>
GLGGKZWUHICGAB-CKSYNCPQSA-N

> <FORMULA>
C46H60O14

> <MOLECULAR_WEIGHT>
836.972

> <EXACT_MASS>
836.398306612

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.32180420172128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R,7S,8S)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]buta-1,3-dien-1-yl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-5-methoxy-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.031349560999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.283401974157254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.827834092962718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.478377465689241

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
226.04030000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,7S,8S)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]buta-1,3-dien-1-yl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    9.1127   -1.0815   -3.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7417   -3.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -1.6119   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1997   -2.2280   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -3.3162   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0732   -3.4552    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.2325    1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3770   -1.2167    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.5012    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5872    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.9259    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.0404    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.4025    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.3083    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.4493    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9068   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.7536    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4220   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.4345   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.9035   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0204   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.9653   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.2377   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2656   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7068    2.5555   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.3161    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    2.6687   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.4528    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.7854    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8095    2.4600   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.8139   -1.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9548    0.8010   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4070   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3204   -1.0991   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478   -2.4466   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1096   -0.1984    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8434   -0.7632    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -0.8975    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    1.2458    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7888    1.4946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.0259    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8369    1.3456    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    1.6351    0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    2.1812    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.1731    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6866    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    4.6509    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    3.2142    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.1819    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.6700    4.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.2271    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.6646    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.5426    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -1.8880    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -0.5694    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -2.8642    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9234   -4.0178    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2189   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6156   -1.2234   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.2244   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.5478   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -0.3186   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -1.8954   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879   -2.7906   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2135   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.5221   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.2576   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -2.3672    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2695    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4480    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.3784    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8826    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.9068    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4023    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7837   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.7930   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.6102   -5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.4821   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4885   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.1630   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.3936   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1359   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    3.0182   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.8634    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    3.1142   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    2.0027    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    3.8863    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268    2.5219   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0424   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552   -1.2641   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249   -0.4960   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -3.1850   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221   -2.3903   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6495   -2.8787   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.2955    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.9456    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -1.8214    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8644   -1.4503    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650    1.3604   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    2.5561    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0334    0.8345    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.8321    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    1.7160    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.6618    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    3.6597    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.3301    4.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8409    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.0699    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3873    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3578    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.8946    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -2.0588    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.0608    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.7051    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -4.8979    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -4.3166   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -0.1701   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.4644   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -1.3371   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.8732   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  1
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
  7 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  0
 58 60  1  6
 58  3  1  0
 56  5  1  0
 22 14  1  0
 41 29  1  0
 52 44  2  0
 43 14  1  0
 39 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  5 67  1  6
  7 68  1  1
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 18 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  6
 31 88  1  6
 33 89  1  1
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  1
 48105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  1
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 59117  1  0
 59118  1  0
 59119  1  0
 60120  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.113  -1.081  -3.860  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.014  -1.742  -3.055  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.226  -1.612  -1.580  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.200  -2.228  -0.909  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.668  -3.316  -0.220  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.073  -3.455   1.040  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.345  -2.232   1.654  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.377  -1.217   1.153  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.087  -1.501   1.243  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.048  -0.587   0.787  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.791  -0.926   0.904  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.694  -0.040   0.459  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.450  -0.403   0.589  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.773   0.308   0.221  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.948  -0.449   0.566  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.892  -0.907  -0.298  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.781  -1.754   0.079  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.883  -0.422  -1.670  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.952   0.435  -1.988  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.949   0.904  -3.317  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.714   0.020  -4.398  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.893   0.965  -1.096  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.360   1.238  -1.897  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.285   2.266  -0.373  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.707   2.555  -0.626  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.699   2.316   0.199  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.068   2.669  -0.213  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.098   2.453   0.569  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.512   2.785   0.214  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.809   2.460  -1.086  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.016   1.814  -1.148  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.955   0.801  -2.054  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.082  -0.407  -1.436  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.320  -1.099  -1.949  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.548  -2.447  -1.324  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.110  -0.198   0.061  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.843  -0.763   0.617  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.162  -0.898   0.657  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.336   1.246   0.206  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.789   1.495   0.589  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.478   2.026   1.115  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.837   1.346   2.115  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.908   1.635   0.938  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.357   2.181   1.526  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.000   3.173   0.952  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.100   3.687   1.419  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.652   4.651   0.790  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.679   3.214   2.571  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.056   2.182   3.214  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.594   1.670   4.373  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.788   2.227   4.879  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.892   1.665   2.689  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.198   0.543   3.411  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.770  -1.888   1.274  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.925  -0.569   0.899  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.072  -2.864   0.191  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.923  -4.018   0.612  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.525  -2.219  -1.098  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.616  -1.223  -0.927  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.909  -3.224  -1.972  0.00  0.00           O+0
HETATM   61  H   UNK     0       8.691  -0.548  -4.748  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.591  -0.319  -3.232  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.804  -1.895  -4.175  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.888  -2.791  -3.381  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.080  -1.214  -3.306  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.268  -0.522  -1.340  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.686  -4.258  -0.784  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.201  -2.367   2.735  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.648  -0.270   0.722  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.789  -2.448   1.672  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.281   0.378   0.347  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.544  -1.883   1.339  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.951   0.907   0.030  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.315  -1.402   1.049  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.637  -0.784  -2.365  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.466  -0.793  -4.453  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.767   0.610  -5.330  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.720  -0.482  -4.327  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   1.488  -2.952  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.887   2.163  -1.599  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.023   0.394  -2.038  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.606   3.136  -0.634  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.966   3.018  -1.600  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.520   1.863   1.167  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.230   3.114  -1.176  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.938   2.003   1.546  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.603   3.886   0.314  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.827   2.522  -1.493  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.221  -1.042  -1.748  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.155  -1.264  -3.041  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.225  -0.496  -1.857  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.879  -3.185  -2.110  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.422  -2.390  -0.627  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.649  -2.879  -0.873  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.921  -0.296   0.276  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.881  -0.946   1.731  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.786  -1.821   0.212  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.864  -1.450   1.429  0.00  0.00           H+0
HETATM   99  H   UNK     0     -11.465   1.360  -0.276  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.873   2.556   0.902  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.033   0.835   1.423  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.080   2.832   1.634  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.972   1.716   3.022  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.684   1.662   1.742  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.615   3.660   2.957  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.623   3.330   4.975  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.042   1.841   5.881  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.641   2.070   4.158  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.818   0.387   3.057  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.839  -0.358   3.446  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.163   0.895   4.486  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.441  -2.059   2.162  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.492   0.061   1.528  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.587  -3.705   1.449  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.302  -4.898   0.917  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.583  -4.317  -0.224  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.301  -0.170  -0.949  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.257  -1.464  -0.037  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.321  -1.337  -1.800  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.195  -3.873  -2.147  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   58   66                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   56   67                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   54   68                                             
CONECT    8    7    9   69                                                  
CONECT    9    8   10   70                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   72                                                  
CONECT   12   11   13   73                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   22   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   75                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   76   77   78                                             
CONECT   22   19   23   24   14                                             
CONECT   23   22   79   80   81                                             
CONECT   24   22   25   43   82                                             
CONECT   25   24   26   83                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   85                                                  
CONECT   28   27   29   86                                                  
CONECT   29   28   30   41   87                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   39   88                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   92   93   94                                             
CONECT   36   33   37   38   39                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   98                                                       
CONECT   39   36   40   41   31                                             
CONECT   40   39   99  100  101                                             
CONECT   41   39   42   29  102                                             
CONECT   42   41  103                                                       
CONECT   43   24   44   14  104                                             
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  105                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50  106  107  108                                             
CONECT   52   49   53   44                                                  
CONECT   53   52  109  110  111                                             
CONECT   54    7   55   56  112                                             
CONECT   55   54  113                                                       
CONECT   56   54   57   58    5                                             
CONECT   57   56  114  115  116                                             
CONECT   58   56   59   60    3                                             
CONECT   59   58  117  118  119                                             
CONECT   60   58  120                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    5                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   18                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   48                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   53                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   57                                                            
CONECT  115   57                                                            
CONECT  116   57                                                            
CONECT  117   59                                                            
CONECT  118   59                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  252    0
END

RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    9.1127   -1.0815   -3.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7417   -3.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261   -1.6119   -1.5796 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1997   -2.2280   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -3.3162   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0732   -3.4552    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.2325    1.6538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3770   -1.2167    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.5012    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5872    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.9259    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.0404    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.4025    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    0.3083    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9483   -0.4493    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9068   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.7536    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4220   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.4345   -1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    0.9035   -3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0204   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    0.9653   -1.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603    1.2377   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.2656   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7068    2.5555   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    2.3161    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    2.6687   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    2.4528    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5121    2.7854    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8095    2.4600   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0164    1.8139   -1.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9548    0.8010   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818   -0.4070   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3204   -1.0991   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478   -2.4466   -1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1096   -0.1984    0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8434   -0.7632    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -0.8975    0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3360    1.2458    0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7888    1.4946    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776    2.0259    1.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8369    1.3456    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    1.6351    0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    2.1812    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    3.1731    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.6866    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    4.6509    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    3.2142    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.1819    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.6700    4.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    2.2271    4.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.6646    2.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.5426    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704   -1.8880    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9250   -0.5694    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -2.8642    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9234   -4.0178    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2189   -1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6156   -1.2234   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -3.2244   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913   -0.5478   -4.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913   -0.3186   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -1.8954   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879   -2.7906   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -1.2135   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683   -0.5221   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -4.2576   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -2.3672    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.2695    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -2.4480    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.3784    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -1.8826    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.9068    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4023    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7837   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.7930   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.6102   -5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.4821   -4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4885   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    2.1630   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.3936   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1359   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    3.0182   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.8634    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    3.1142   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376    2.0027    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027    3.8863    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8268    2.5219   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0424   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1552   -1.2641   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249   -0.4960   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8791   -3.1850   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4221   -2.3903   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6495   -2.8787   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9209   -0.2955    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810   -0.9456    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -1.8214    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8644   -1.4503    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4650    1.3604   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8727    2.5561    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0334    0.8345    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796    2.8321    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9716    1.7160    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.6618    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    3.6597    2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.3301    4.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    1.8409    5.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    2.0699    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.3873    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.3578    3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.8946    4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412   -2.0588    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.0608    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.7051    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -4.8979    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -4.3166   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -0.1701   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -1.4644   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214   -1.3371   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1953   -3.8732   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  1
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 24 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
  7 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  0
 58 60  1  6
 58  3  1  0
 56  5  1  0
 22 14  1  0
 41 29  1  0
 52 44  2  0
 43 14  1  0
 39 31  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  5 67  1  6
  7 68  1  1
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 18 75  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 23 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  6
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  6
 31 88  1  6
 33 89  1  1
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
 38 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  1
 42103  1  0
 43104  1  1
 48105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 54112  1  1
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 59117  1  0
 59118  1  0
 59119  1  0
 60120  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₆H₆₀O₁₄

Average Mass

836.9720 Da

Monoisotopic Mass

836.39831 Da

IUPAC Name

(1R,6R,7S,8S)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]buta-1,3-dien-1-yl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-5-methoxy-8-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one

Traditional Name

(1R,6R,7S,8S)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]buta-1,3-dien-1-yl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one

CAS Registry Number

Not Available

SMILES

CC[C@H]1O[C@@H]2O[C@H](\C=C\C=C\C=C\[C@]34OC(=O)C=C(OC)[C@@]3(C)[C@@H](\C=C\C=C\[C@H]3O[C@H]5O[C@H](CC)[C@](C)(O)[C@@]5(C)[C@H]3O)[C@@H]4C3=C(C)C(OC)=CC(=O)O3)[C@H](O)[C@]2(C)[C@@]1(C)O

InChI Identifier

InChI=1S/C46H60O14/c1-11-30-44(7,51)42(5)37(49)27(55-39(42)57-30)20-15-13-14-18-22-46-35(36-25(3)29(53-9)23-33(47)59-36)26(41(46,4)32(54-10)24-34(48)60-46)19-16-17-21-28-38(50)43(6)40(56-28)58-31(12-2)45(43,8)52/h13-24,26-28,30-31,35,37-40,49-52H,11-12H2,1-10H3/b14-13+,19-16+,20-15+,21-17+,22-18+/t26-,27+,28+,30+,31+,35+,37-,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1

InChI Key

GLGGKZWUHICGAB-CKSYNCPQSA-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
Aspergillus stellatus	LOTUS Database	35616633
Emericella	NPAtlas	27571434

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	5.61	ALOGPS
logP	4.03	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	226.04 m³·mol⁻¹	ChemAxon
Polarizability	90.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008018

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132523154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Diasteltoxin B (NP0015690)

MOL for NP0015690 (Diasteltoxin B)

3D MOL for NP0015690 (Diasteltoxin B)

3D SDF for NP0015690 (Diasteltoxin B)

3D-SDF for NP0015690 (Diasteltoxin B)

PDB for NP0015690 (Diasteltoxin B)

3D PDB for NP0015690 (Diasteltoxin B)

SMILES for NP0015690 (Diasteltoxin B)

INCHI for NP0015690 (Diasteltoxin B)

Structure for NP0015690 (Diasteltoxin B)

3D Structure for NP0015690 (Diasteltoxin B)