NP-MRD: Showing NP-Card for Menisporopsin A (NP0005251)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:32:57 UTC

Updated at

2021-07-15 16:51:28 UTC

NP-MRD ID

NP0005251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Menisporopsin A

Provided By

NPAtlas

Description

Menisporopsin A belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Menisporopsin A is found in Menisporopsin theobromae and Menisporopsis theobromae. Menisporopsin A was first documented in 2004 (PMID: 15104506). Based on a literature review very few articles have been published on Menisporopsin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

103106  0  0  0  0            999 V2000
    4.6676    1.1092   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.8789   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133   -0.4796   -0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2434   -1.1545    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.3153    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.8075    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.0559    3.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.1491    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.0065    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3730    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -2.5326    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.4655   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -4.3947   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -3.3777   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -3.3891   -1.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6061   -2.9072   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.5874   -0.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9506   -3.1390    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4697    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.2622    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.9279    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1110   -5.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9088   -0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6921   -3.0266    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.2797    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -4.5254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -5.7785    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -3.4633    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -2.2193    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.1812    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.9747    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5901    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122    0.0071    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0369    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3604   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -0.6528   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5716   -1.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2904    2.7611   -0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6390    2.5326   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8600    0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3235    4.2897    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    5.1067    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    6.4279    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    7.2176    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    6.9740    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    6.1735    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    6.7678    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    4.8364    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.0400    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    4.1699    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    3.2407    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    3.5846   -0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464    3.6356   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4586   -0.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1826    2.3559    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.6588    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.9377   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    0.7647   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.1448   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.4655   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.7861   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3270    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.0573   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.7676    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.2870    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -2.6306    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1236    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -4.4107   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -3.0540   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.7885   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.3170   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -2.7433   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.5198   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -4.3277    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -4.9215   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -6.0637    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -5.3201   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.1562   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.9041   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -5.0971    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -5.9284    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -3.6221    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -1.3756    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.6988   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5359   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9131   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.1508   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7622   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    1.3727   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    3.6585   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    2.3705    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.3744    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.3091    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    4.7251    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    8.1745    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    7.9985    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    6.3359    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    4.5029   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.2438   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.6347   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.1550   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.7036   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5260   -0.8909 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57  2  1  0  0  0  0
 11  4  1  0  0  0  0
 31 24  1  0  0  0  0
 48 41  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  6  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  5 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
 10 67  1  0  0  0  0
 15 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 21 74  1  1  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 25 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 30 83  1  0  0  0  0
 35 84  1  1  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  6  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 42 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 47 97  1  0  0  0  0
 52 98  1  1  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
 53101  1  0  0  0  0
 54102  1  0  0  0  0
 54103  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    4.6676    1.1092   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.8789   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133   -0.4796   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -1.1545    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.3153    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.8075    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.0559    3.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.1491    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.0065    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3730    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -2.5326    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.4655   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -4.3947   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -3.3777   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -3.3891   -1.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6061   -2.9072   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.5874   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.1390    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4697    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.2622    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.9279    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1110   -5.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9088   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -3.0266    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.2797    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -4.5254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -5.7785    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -3.4633    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -2.2193    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.1812    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.9747    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5901    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122    0.0071    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0369    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3604   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -0.6528   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5716   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    2.7611   -0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6390    2.5326   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8600    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    4.2897    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    5.1067    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    6.4279    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    7.2176    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    6.9740    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    6.1735    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    6.7678    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    4.8364    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.0400    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    4.1699    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    3.2407    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    3.5846   -0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464    3.6356   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4586   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    2.3559    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.6588    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.9377   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    0.7647   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.1448   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.4655   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.7861   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3270    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.0573   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.7676    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.2870    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -2.6306    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1236    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -4.4107   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -3.0540   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.7885   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.3170   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -2.7433   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.5198   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -4.3277    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -4.9215   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -6.0637    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -5.3201   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.1562   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.9041   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -5.0971    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -5.9284    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -3.6221    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -1.3756    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.6988   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5359   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9131   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.1508   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7622   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    1.3727   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    3.6585   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    2.3705    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.3744    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.3091    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    4.7251    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    8.1745    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    7.9985    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    6.3359    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    4.5029   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.2438   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.6347   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.1550   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.7036   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5260   -0.8909 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  2  1  0
 11  4  1  0
 31 24  1  0
 48 41  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  6
  3 62  1  0
  3 63  1  0
  5 64  1  0
  7 65  1  0
  8 66  1  0
 10 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  1
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 30 83  1  0
 35 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 44 95  1  0
 45 96  1  0
 47 97  1  0
 52 98  1  1
 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
M  END


  Mrv1652307012118013D          

103106  0  0  0  0            999 V2000
    4.6676    1.1092   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.8789   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133   -0.4796   -0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2434   -1.1545    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.3153    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.8075    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.0559    3.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.1491    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.0065    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3730    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -2.5326    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.4655   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -4.3947   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -3.3777   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -3.3891   -1.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6061   -2.9072   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.5874   -0.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9506   -3.1390    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4697    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.2622    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.9279    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1110   -5.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9088   -0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6921   -3.0266    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.2797    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -4.5254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -5.7785    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -3.4633    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -2.2193    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.1812    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.9747    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5901    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122    0.0071    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0369    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3604   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -0.6528   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5716   -1.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2904    2.7611   -0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6390    2.5326   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8600    0.3957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3235    4.2897    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    5.1067    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    6.4279    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    7.2176    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    6.9740    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    6.1735    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    6.7678    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    4.8364    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.0400    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    4.1699    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    3.2407    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    3.5846   -0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464    3.6356   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4586   -0.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1826    2.3559    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.6588    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.9377   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    0.7647   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.1448   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.4655   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.7861   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3270    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.0573   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.7676    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.2870    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -2.6306    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1236    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -4.4107   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -3.0540   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.7885   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.3170   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -2.7433   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.5198   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -4.3277    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -4.9215   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -6.0637    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -5.3201   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.1562   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.9041   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -5.0971    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -5.9284    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -3.6221    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -1.3756    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.6988   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5359   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9131   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.1508   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7622   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    1.3727   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    3.6585   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    2.3705    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.3744    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.3091    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    4.7251    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    8.1745    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    7.9985    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    6.3359    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    4.5029   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.2438   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.6347   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.1550   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.7036   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5260   -0.8909 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57  2  1  0  0  0  0
 11  4  1  0  0  0  0
 31 24  1  0  0  0  0
 48 41  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  6  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  5 64  1  0  0  0  0
  7 65  1  0  0  0  0
  8 66  1  0  0  0  0
 10 67  1  0  0  0  0
 15 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 21 74  1  1  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 25 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 30 83  1  0  0  0  0
 35 84  1  1  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  6  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 42 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 47 97  1  0  0  0  0
 52 98  1  1  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
 53101  1  0  0  0  0
 54102  1  0  0  0  0
 54103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O17/c1-18-6-23-11-27(42)15-30(45)35(23)38(50)55-20(3)8-26(41)13-25-14-29(44)17-32(47)37(25)40(52)57-22(5)10-34(49)54-19(2)7-24-12-28(43)16-31(46)36(24)39(51)56-21(4)9-33(48)53-18/h11-12,14-22,26,41-47H,6-10,13H2,1-5H3/t18-,19-,20-,21-,22-,26-/m1/s1

> <INCHI_KEY>
MZOGTSLLZCHVTJ-ACLVMWMJSA-N

> <FORMULA>
C40H46O17

> <MOLECULAR_WEIGHT>
798.791

> <EXACT_MASS>
798.273500021

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.62010936560965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6S,16R,20R,30R,34R)-6,10,12,24,26,38,40-heptahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.0^{8,13}.0^{22,27}]tetraconta-1(40),8,10,12,22,24,26,36,38-nonaene-2,14,18,28,32-pentone

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
7.412722050666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.54474519476198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07032608646746

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8263859291380786

> <JCHEM_POLAR_SURFACE_AREA>
273.10999999999996

> <JCHEM_REFRACTIVITY>
200.09220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S,16R,20R,30R,34R)-6,10,12,24,26,38,40-heptahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.0^{8,13}.0^{22,27}]tetraconta-1(40),8,10,12,22,24,26,36,38-nonaene-2,14,18,28,32-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    4.6676    1.1092   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.8789   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133   -0.4796   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -1.1545    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.3153    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.8075    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.0559    3.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.1491    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.0065    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3730    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -2.5326    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.4655   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -4.3947   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -3.3777   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -3.3891   -1.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6061   -2.9072   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.5874   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.1390    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4697    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.2622    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.9279    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1110   -5.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9088   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -3.0266    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.2797    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -4.5254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -5.7785    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -3.4633    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -2.2193    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.1812    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.9747    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5901    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122    0.0071    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0369    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3604   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -0.6528   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5716   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    2.7611   -0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6390    2.5326   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8600    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    4.2897    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    5.1067    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    6.4279    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    7.2176    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    6.9740    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    6.1735    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    6.7678    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    4.8364    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.0400    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    4.1699    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    3.2407    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    3.5846   -0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464    3.6356   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4586   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    2.3559    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.6588    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.9377   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    0.7647   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.1448   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.4655   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.7861   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3270    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.0573   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.7676    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.2870    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -2.6306    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1236    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -4.4107   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -3.0540   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.7885   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.3170   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -2.7433   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.5198   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -4.3277    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -4.9215   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -6.0637    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -5.3201   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.1562   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.9041   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -5.0971    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -5.9284    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -3.6221    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -1.3756    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.6988   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5359   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9131   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.1508   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7622   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    1.3727   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    3.6585   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    2.3705    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.3744    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.3091    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    4.7251    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    8.1745    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    7.9985    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    6.3359    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    4.5029   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.2438   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.6347   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.1550   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.7036   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5260   -0.8909 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  2  1  0
 11  4  1  0
 31 24  1  0
 48 41  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  6
  3 62  1  0
  3 63  1  0
  5 64  1  0
  7 65  1  0
  8 66  1  0
 10 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  1
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 30 83  1  0
 35 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 44 95  1  0
 45 96  1  0
 47 97  1  0
 52 98  1  1
 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.668   1.109  -2.352  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.872   0.879  -0.871  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.313  -0.480  -0.428  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.243  -1.155   0.525  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.975  -0.315   1.336  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875  -0.808   2.253  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.616   0.056   3.075  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.047  -2.149   2.362  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.304  -3.006   1.539  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.496  -4.373   1.671  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.399  -2.533   0.615  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.623  -3.466  -0.249  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.379  -4.395  -0.738  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.332  -3.378  -0.499  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.318  -3.389  -1.386  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.606  -2.907  -2.789  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.147  -2.587  -0.780  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.951  -3.139   0.584  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.995  -3.470   1.209  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.303  -3.262   1.091  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.413  -3.928   0.591  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.111  -5.111  -0.264  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.307  -2.909  -0.131  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.692  -3.027   0.463  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.281  -4.280   0.468  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.518  -4.525   0.988  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.112  -5.779   0.995  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.210  -3.463   1.536  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.647  -2.219   1.540  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.385  -1.181   2.106  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.373  -1.975   1.002  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.870  -0.590   1.058  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.112   0.007   2.172  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.215  -0.037   0.002  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.672   0.360  -1.243  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.475  -0.653  -2.352  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.819   1.572  -1.653  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.290   2.761  -0.845  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.639   2.533  -0.535  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.431   2.860   0.396  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.324   4.290   0.821  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.427   5.107   0.649  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.429   6.428   1.026  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.554   7.218   0.839  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.308   6.974   1.595  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.169   6.173   1.785  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.066   6.768   2.360  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.194   4.836   1.393  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.034   4.040   1.618  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.528   4.170   2.802  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.585   3.241   0.649  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.165   3.585  -0.559  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.246   3.636  -1.744  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.171   2.459  -0.875  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.183   2.356   0.202  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.866   2.659   1.377  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.440   1.938  -0.084  0.00  0.00           O+0
HETATM   58  H   UNK     0       3.696   0.765  -2.721  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.899   2.145  -2.601  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.431   0.466  -2.879  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.986   0.786  -0.727  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.305  -0.327   0.009  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.273  -1.057  -1.399  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.885   0.768   1.302  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.181   0.287   3.959  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.727  -2.631   3.048  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.066  -5.124   1.208  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.835  -4.411  -1.541  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.667  -3.054  -3.034  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.452  -1.789  -2.777  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.890  -3.317  -3.498  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.273  -2.743  -1.433  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.365  -1.520  -0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.966  -4.328   1.493  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.508  -4.922  -1.282  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.557  -6.064   0.093  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.028  -5.320  -0.369  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.384  -3.156  -1.206  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.895  -1.904  -0.017  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.732  -5.097   0.037  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.013  -5.928   1.380  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.210  -3.622   1.965  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.292  -1.376   2.485  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.708   0.699  -1.321  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.115  -1.536  -2.238  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.386  -0.913  -2.476  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.764  -0.151  -3.298  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.992   1.762  -2.732  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.745   1.373  -1.435  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.173   3.659  -1.488  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.734   2.370   0.428  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.478   2.374   0.190  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.989   2.309   1.204  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.336   4.725   0.205  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.624   8.175   1.087  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.235   7.999   1.916  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.806   6.336   2.536  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.785   4.503  -0.569  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.768   4.244  -2.537  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.129   2.635  -2.221  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.705   4.155  -1.568  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.582   2.704  -1.860  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.534   1.526  -0.891  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   57   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   65                                                       
CONECT    8    6    9   66                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   67                                                       
CONECT   11    9   12    4                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   68                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   18   72   73                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   74                                             
CONECT   22   21   75   76   77                                             
CONECT   23   21   24   78   79                                             
CONECT   24   23   25   31                                                  
CONECT   25   24   26   80                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   81                                                       
CONECT   28   26   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   83                                                       
CONECT   31   29   32   24                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   84                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   38   88   89                                             
CONECT   38   37   39   40   90                                             
CONECT   39   38   91                                                       
CONECT   40   38   41   92   93                                             
CONECT   41   40   42   48                                                  
CONECT   42   41   43   94                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   95                                                       
CONECT   45   43   46   96                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   97                                                       
CONECT   48   46   49   41                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54   98                                             
CONECT   53   52   99  100  101                                             
CONECT   54   52   55  102  103                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    5                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67   10                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   47                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   54                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    4.6676    1.1092   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.8789   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133   -0.4796   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -1.1545    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -0.3153    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -0.8075    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    0.0559    3.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -2.1491    2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.0065    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4959   -4.3730    1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -2.5326    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.4655   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -4.3947   -0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -3.3777   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -3.3891   -1.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6061   -2.9072   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.5874   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.1390    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -3.4697    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -3.2622    1.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -3.9279    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1110   -5.1105   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -2.9088   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -3.0266    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -4.2797    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177   -4.5254    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -5.7785    0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -3.4633    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -2.2193    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.1812    2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.9747    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.5901    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122    0.0071    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0369    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3604   -1.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -0.6528   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5716   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    2.7611   -0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6390    2.5326   -0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    2.8600    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    4.2897    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    5.1067    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    6.4279    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    7.2176    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    6.9740    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    6.1735    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    6.7678    2.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    4.8364    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    4.0400    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    4.1699    2.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845    3.2407    0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    3.5846   -0.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2464    3.6356   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4586   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    2.3559    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    2.6588    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.9377   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    0.7647   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    2.1448   -2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.4655   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    0.7861   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.3270    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.0573   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.7676    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805    0.2870    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -2.6306    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -5.1236    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -4.4107   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668   -3.0540   -3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -1.7885   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -3.3170   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -2.7433   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -1.5198   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -4.3277    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -4.9215   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -6.0637    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -5.3201   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.1562   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.9041   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -5.0971    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0131   -5.9284    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2102   -3.6221    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -1.3756    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.6988   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5359   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.9131   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.1508   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    1.7622   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    1.3727   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    3.6585   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    2.3705    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    2.3744    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    2.3091    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    4.7251    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    8.1745    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    7.9985    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    6.3359    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    4.5029   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.2438   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.6347   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    4.1550   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    2.7036   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    1.5260   -0.8909 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57  2  1  0
 11  4  1  0
 31 24  1  0
 48 41  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  6
  3 62  1  0
  3 63  1  0
  5 64  1  0
  7 65  1  0
  8 66  1  0
 10 67  1  0
 15 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  1
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 30 83  1  0
 35 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 44 95  1  0
 45 96  1  0
 47 97  1  0
 52 98  1  1
 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₇

Average Mass

798.7910 Da

Monoisotopic Mass

798.27350 Da

IUPAC Name

(4R,6S,16R,20R,30R,34R)-6,10,12,24,26,38,40-heptahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.0^{8,13}.0^{22,27}]tetraconta-1(40),8,10,12,22,24,26,36,38-nonaene-2,14,18,28,32-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O)CC2=CC(O)=CC(O)=C2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC2=CC(O)=CC(O)=C2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C40H46O17/c1-18-6-23-11-27(42)15-30(45)35(23)38(50)55-20(3)8-26(41)13-25-14-29(44)17-32(47)37(25)40(52)57-22(5)10-34(49)54-19(2)7-24-12-28(43)16-31(46)36(24)39(51)56-21(4)9-33(48)53-18/h11-12,14-22,26,41-47H,6-10,13H2,1-5H3/t18-,19-,20-,21-,22-,26-/m1/s1

InChI Key

MZOGTSLLZCHVTJ-ACLVMWMJSA-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
Menisporopsin theobromae	-	KNApSAcK
Menisporopsis theobromae	NPAtlas	15104506

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	7.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	200.09 m³·mol⁻¹	ChemAxon
Polarizability	80.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019644

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043714

Chemspider ID

4440685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5276743

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chinworrungsee M, Kittakoop P, Isaka M, Maithip P, Supothina S, Thebtaranonth Y: Isolation and structure elucidation of a novel antimalarial macrocyclic polylactone, menisporopsin A, from the fungus Menisporopsis theobromae. J Nat Prod. 2004 Apr;67(4):689-92. doi: 10.1021/np0304870. [PubMed:15104506 ]

Showing NP-Card for Menisporopsin A (NP0005251)

MOL for NP0005251 (Menisporopsin A)

3D MOL for NP0005251 (Menisporopsin A)

3D SDF for NP0005251 (Menisporopsin A)

3D-SDF for NP0005251 (Menisporopsin A)

PDB for NP0005251 (Menisporopsin A)

3D PDB for NP0005251 (Menisporopsin A)

SMILES for NP0005251 (Menisporopsin A)

INCHI for NP0005251 (Menisporopsin A)

Structure for NP0005251 (Menisporopsin A)

3D Structure for NP0005251 (Menisporopsin A)