Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (53) Show 53 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-11-30 19:02:46 UTC

HMDB ID

HMDB0004939

Secondary Accession Numbers

HMDB04939

Metabolite Identification

Common Name

Ganglioside GM2 (d18:1/18:0)

Description

Ganglioside GM2 (d18:1/18:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GM2 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. G(M2) Ganglioside accumulates due to a deficiency of hexosaminidase A or B (beta-N-acetylhexosaminidase), or GM2 activator protein, resulting in Gangliosidoses. Gangliosidoses include heredity metabolic disorders that include Tay-Sachs disease and Sandhoff disease. Gangliosides GM2 is especially common in the nervous tissue of the brain. In the United States, about 1 in 27 to 1 in 30 Ashkenazi Jews is a recessive carrier. French Canadians and the Cajun community of Louisiana have an occurrence similar to the Ashkenazi Jews.Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231220132D          

 96 99  0  0  1  0            999 V2000
   13.2288   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2288   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5142   -6.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7998   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7998   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -9.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5432   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -9.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8287   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8287   -9.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5535  -10.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -8.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254   -7.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -6.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -6.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567   -7.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4067   -6.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1260   -6.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8356   -6.9881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5548   -6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2644   -7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9837   -6.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6932   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8413   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5509   -7.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2702   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9797   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6990   -6.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4086   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1279   -6.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8374   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258   -7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1357   -5.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -5.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8646   -4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420  -12.2997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6603  -11.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -12.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6450  -13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633  -13.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0891  -11.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739  -13.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7922  -13.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -12.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028  -13.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194  -12.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155  -13.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984  -11.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374  -14.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9191  -14.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9413  -15.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932  -16.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480  -14.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652  -14.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9922  -11.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777  -10.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777  -11.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5632  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5632  -11.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2880  -12.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -11.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -10.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -9.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -12.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -13.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591  -13.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301  -13.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5625   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9912   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7125   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1412   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8488   -5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5567   -6.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2776   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9988   -5.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -5.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4275   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1351   -5.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8563   -5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5638   -5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2850   -5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9926   -5.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  1  0  0  0
 11 15  1  1  0  0  0
 16 15  1  0  0  0  0
  8 17  1  6  0  0  0
  7 18  1  1  0  0  0
  6 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  1  0  0  0
  5 21  1  1  0  0  0
 22 21  1  0  0  0  0
  2 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 26 41  1  1  0  0  0
 25 42  1  6  0  0  0
 44 43  2  0  0  0  0
 42 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 48 51  1  6  0  0  0
 50 52  1  1  0  0  0
 45 13  1  6  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 53  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 45 56  1  1  0  0  0
 59 49  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 60 63  1  1  0  0  0
 59 64  1  6  0  0  0
 66 65  1  0  0  0  0
 67 65  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 70 69  1  0  0  0  0
 68 71  1  1  0  0  0
 70 72  1  1  0  0  0
 69 73  1  1  0  0  0
 74 73  1  0  0  0  0
 66 75  1  6  0  0  0
 65 14  1  1  0  0  0
 77 76  2  0  0  0  0
 78 76  1  0  0  0  0
 75 76  1  0  0  0  0
 79 43  1  0  0  0  0
 80 79  1  0  0  0  0
 81 80  1  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 40  1  0  0  0  0
 87 85  1  0  0  0  0
 88 87  1  0  0  0  0
 89 88  1  0  0  0  0
 90 89  1  0  0  0  0
 91 90  1  0  0  0  0
 92 91  1  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
 95 94  1  0  0  0  0
 96 95  1  0  0  0  0
M  END

HMDB0004939
     RDKit          3D
Ganglioside GM2 (d18:1/18:0)
217220  0  0  0  0  0  0  0  0999 V2000
   -6.1225   -8.2952    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -7.3112    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -5.9246    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -4.9244    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833   -3.5318    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -3.4299    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -2.0409    3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.4525    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -0.0416    3.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.5514    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.5470    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.1804    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.1088   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.6761   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.9232   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.3610   -3.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2253    0.2274   -3.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.6878   -4.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3512    2.6902   -4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.9813   -4.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    4.6238   -3.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9523    5.5867   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    6.1085   -1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4066    7.5960   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    7.8425   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    5.9434   -1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8457    4.8247   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    5.0782   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9577    4.2523   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    4.5458   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1059    3.3361   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    3.5501   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    4.7946    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967    4.6776    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    5.8853    1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2154    6.2351    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    7.6112    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7814    8.0081    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    7.6011   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    8.2098    2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0818    9.2096    2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    7.2496    3.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4941    7.1451    3.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    5.8941    2.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    5.5693    3.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    4.4586    4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    4.1534    5.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    3.7468    4.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    4.0246    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9868    2.7522    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.8034    1.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0156    1.5608    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1169    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.6453    3.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4992    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.5563    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525   -1.6542    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.0456    2.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3365   -0.8719    3.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.7398    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.6593    3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.7608    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    1.4324    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.6025    4.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3026    3.0060    4.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.4285    5.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5911    0.1947    5.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.9611    6.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.0478    7.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    2.1044    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    4.7867    0.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9110    5.9080    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9062   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1986    7.1752   -3.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    5.4994   -4.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    4.7149   -5.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3904   -4.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4207   -5.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.0079   -6.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -1.7148   -6.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -2.1662   -7.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -3.4710   -7.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -4.6274   -6.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -5.8948   -7.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -7.1365   -6.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -7.2012   -5.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -8.6190   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -8.9316   -3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -8.2357   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -8.7672   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -8.3619   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.9085   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -6.7595    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -5.3385    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -5.2602    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -3.8429    2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -9.3084    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -8.0058    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465   -8.2931    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487   -7.2059    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -7.6411    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -5.6132    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -5.9896    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -4.8732    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -5.2959    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -3.1128    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4891   -2.9028    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -4.1139    3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430   -3.7697    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -2.0263    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799   -1.3790    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.0831    3.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -1.4704    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    0.5870    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -0.0549    4.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.5763    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0529    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.4728    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.0860    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.2698    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.8056    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.6012   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.0062   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.7241   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.1406   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.0791   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.6103   -3.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.8549   -5.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    2.3604   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    2.4816   -5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    4.0678   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    5.6762   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    8.0752   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    8.0875   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    7.7766   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    6.8000   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    6.1492   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    5.3872   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    3.1681   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.4077   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    2.8731   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    5.8953    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    6.7264    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    8.0480    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    9.0944    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615    7.5027    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    6.6315   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    8.7676    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   10.1203    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    7.7202    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    7.6887    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909    5.1755    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    6.1485    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    3.0943    6.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    4.4283    5.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.7960    6.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    4.1256    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.1794    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    0.6817    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.0994    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.8107    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4888    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.0556    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.9291    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.4634    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.1760    4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -3.1210    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    2.0586    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.0568    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    3.5341    3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.1154    5.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.3739    6.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.2736    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.9768    6.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.1787    7.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    4.1340    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    6.2466    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    5.2276   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    7.4132   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    6.3528   -4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    5.2432   -6.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.1238   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.6153   -5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -2.4721   -5.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -2.1361   -7.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.3965   -8.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -3.6478   -8.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -3.4275   -7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.3978   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -4.7020   -7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -5.9493   -8.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -5.7615   -7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -7.4700   -7.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -7.9919   -6.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -6.5307   -4.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -6.9437   -4.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -8.8535   -5.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -9.3194   -5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -8.6747   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941  -10.0326   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -8.4416   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -7.1446   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -8.4685   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -9.8943   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -8.7978   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -8.8483    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -6.4712    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -6.3493   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -7.1456    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -7.3788    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -4.8697    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -4.7025    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -5.6780    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -5.8279    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -3.7568    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -3.3427    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -3.2243    1.6179 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 33 49  1  0
 49 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 63 70  1  0
 49 71  1  0
 71 72  1  0
 26 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 18 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 75 21  1  0
 71 28  1  0
 44 35  1  0
 70 51  1  0
  1 97  1  0
  1 98  1  0
  1 99  1  0
  2100  1  0
  2101  1  0
  3102  1  0
  3103  1  0
  4104  1  0
  4105  1  0
  5106  1  0
  5107  1  0
  6108  1  0
  6109  1  0
  7110  1  0
  7111  1  0
  8112  1  0
  8113  1  0
  9114  1  0
  9115  1  0
 10116  1  0
 10117  1  0
 11118  1  0
 11119  1  0
 12120  1  0
 12121  1  0
 13122  1  0
 13123  1  0
 14124  1  0
 15125  1  0
 16126  1  1
 17127  1  0
 18128  1  6
 19129  1  0
 19130  1  0
 21131  1  1
 23132  1  1
 24133  1  0
 24134  1  0
 25135  1  0
 26136  1  1
 28137  1  1
 30138  1  6
 31139  1  0
 31140  1  0
 32141  1  0
 33142  1  6
 35143  1  1
 37144  1  6
 38145  1  0
 38146  1  0
 39147  1  0
 40148  1  6
 41149  1  0
 42150  1  1
 43151  1  0
 44152  1  6
 45153  1  0
 47154  1  0
 47155  1  0
 47156  1  0
 49157  1  1
 54158  1  0
 55159  1  0
 55160  1  0
 56161  1  1
 57162  1  0
 58163  1  6
 59164  1  0
 61165  1  0
 61166  1  0
 61167  1  0
 63168  1  0
 64169  1  1
 65170  1  0
 66171  1  6
 67172  1  0
 68173  1  0
 68174  1  0
 69175  1  0
 71176  1  6
 72177  1  0
 73178  1  1
 74179  1  0
 75180  1  6
 76181  1  0
 77182  1  0
 80183  1  0
 80184  1  0
 81185  1  0
 81186  1  0
 82187  1  0
 82188  1  0
 83189  1  0
 83190  1  0
 84191  1  0
 84192  1  0
 85193  1  0
 85194  1  0
 86195  1  0
 86196  1  0
 87197  1  0
 87198  1  0
 88199  1  0
 88200  1  0
 89201  1  0
 89202  1  0
 90203  1  0
 90204  1  0
 91205  1  0
 91206  1  0
 92207  1  0
 92208  1  0
 93209  1  0
 93210  1  0
 94211  1  0
 94212  1  0
 95213  1  0
 95214  1  0
 96215  1  0
 96216  1  0
 96217  1  0
M  END


  Mrv0541 02231220132D          

 96 99  0  0  1  0            999 V2000
   13.2288   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2288   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5142   -6.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7998   -6.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7998   -7.6786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2577   -9.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5432   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -9.9169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8287   -8.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8287   -9.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5535  -10.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -8.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254   -7.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -9.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -8.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5142   -8.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971   -6.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -6.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -5.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567   -7.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4067   -6.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1260   -6.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8356   -6.9881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5548   -6.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2644   -7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9837   -6.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6932   -7.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4125   -6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8413   -6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5509   -7.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2702   -6.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9797   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6990   -6.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4086   -7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1279   -6.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8374   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8258   -7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1357   -5.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8550   -5.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8646   -4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420  -12.2997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6603  -11.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709  -12.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6450  -13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633  -13.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0891  -11.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0739  -13.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7922  -13.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -12.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5028  -13.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194  -12.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155  -13.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984  -11.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6374  -14.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9191  -14.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9413  -15.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932  -16.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480  -14.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652  -14.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9922  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9922  -11.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777  -10.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777  -11.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5632  -10.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5632  -11.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2880  -12.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -11.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487  -10.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -9.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -12.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446  -13.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591  -13.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301  -13.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5625   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9912   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7125   -5.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1412   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8488   -5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5567   -6.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2776   -5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9988   -5.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   -5.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4275   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1351   -5.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8563   -5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5638   -5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2850   -5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9926   -5.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  1  0  0  0
 11 15  1  1  0  0  0
 16 15  1  0  0  0  0
  8 17  1  6  0  0  0
  7 18  1  1  0  0  0
  6 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  1  0  0  0
  5 21  1  1  0  0  0
 22 21  1  0  0  0  0
  2 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 26 41  1  1  0  0  0
 25 42  1  6  0  0  0
 44 43  2  0  0  0  0
 42 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 49 47  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 48 51  1  6  0  0  0
 50 52  1  1  0  0  0
 45 13  1  6  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 53  1  0  0  0  0
 57 56  2  0  0  0  0
 58 56  1  0  0  0  0
 45 56  1  1  0  0  0
 59 49  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 60 63  1  1  0  0  0
 59 64  1  6  0  0  0
 66 65  1  0  0  0  0
 67 65  1  0  0  0  0
 68 66  1  0  0  0  0
 69 67  1  0  0  0  0
 70 68  1  0  0  0  0
 70 69  1  0  0  0  0
 68 71  1  1  0  0  0
 70 72  1  1  0  0  0
 69 73  1  1  0  0  0
 74 73  1  0  0  0  0
 66 75  1  6  0  0  0
 65 14  1  1  0  0  0
 77 76  2  0  0  0  0
 78 76  1  0  0  0  0
 75 76  1  0  0  0  0
 79 43  1  0  0  0  0
 80 79  1  0  0  0  0
 81 80  1  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 83  1  0  0  0  0
 85 84  1  0  0  0  0
 86 40  1  0  0  0  0
 87 85  1  0  0  0  0
 88 87  1  0  0  0  0
 89 88  1  0  0  0  0
 90 89  1  0  0  0  0
 91 90  1  0  0  0  0
 92 91  1  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
 95 94  1  0  0  0  0
 96 95  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61?,62+,63-,64+,65-,67-/m0/s1

> <INCHI_KEY>
GIVLTTJNORAZON-RLADFVFXSA-N

> <FORMULA>
C67H121N3O26

> <MOLECULAR_WEIGHT>
1384.6821

> <EXACT_MASS>
1383.823831059

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
154.67548042571894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.7517163963333315

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.640098585031966

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.802019706018021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63261295072395

> <JCHEM_POLAR_SURFACE_AREA>
461.43000000000006

> <JCHEM_REFRACTIVITY>
343.5902000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004939
     RDKit          3D
Ganglioside GM2 (d18:1/18:0)
217220  0  0  0  0  0  0  0  0999 V2000
   -6.1225   -8.2952    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -7.3112    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -5.9246    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -4.9244    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833   -3.5318    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -3.4299    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -2.0409    3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.4525    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -0.0416    3.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.5514    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.5470    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.1804    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.1088   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.6761   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.9232   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.3610   -3.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2253    0.2274   -3.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.6878   -4.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3512    2.6902   -4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.9813   -4.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    4.6238   -3.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9523    5.5867   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    6.1085   -1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4066    7.5960   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    7.8425   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    5.9434   -1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8457    4.8247   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    5.0782   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9577    4.2523   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    4.5458   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1059    3.3361   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    3.5501   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    4.7946    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967    4.6776    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    5.8853    1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2154    6.2351    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    7.6112    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7814    8.0081    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    7.6011   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    8.2098    2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0818    9.2096    2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    7.2496    3.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4941    7.1451    3.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    5.8941    2.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    5.5693    3.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    4.4586    4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    4.1534    5.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    3.7468    4.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    4.0246    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9868    2.7522    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.8034    1.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0156    1.5608    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1169    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.6453    3.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4992    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.5563    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525   -1.6542    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.0456    2.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3365   -0.8719    3.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.7398    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.6593    3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.7608    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    1.4324    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.6025    4.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3026    3.0060    4.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.4285    5.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5911    0.1947    5.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.9611    6.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.0478    7.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    2.1044    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    4.7867    0.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9110    5.9080    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9062   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1986    7.1752   -3.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    5.4994   -4.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    4.7149   -5.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3904   -4.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4207   -5.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.0079   -6.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -1.7148   -6.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -2.1662   -7.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -3.4710   -7.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -4.6274   -6.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -5.8948   -7.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -7.1365   -6.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -7.2012   -5.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -8.6190   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -8.9316   -3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -8.2357   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -8.7672   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -8.3619   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.9085   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -6.7595    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -5.3385    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -5.2602    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -3.8429    2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -9.3084    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -8.0058    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465   -8.2931    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487   -7.2059    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -7.6411    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -5.6132    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -5.9896    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -4.8732    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -5.2959    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -3.1128    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4891   -2.9028    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -4.1139    3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430   -3.7697    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -2.0263    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799   -1.3790    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.0831    3.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -1.4704    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    0.5870    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -0.0549    4.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.5763    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0529    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.4728    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.0860    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.2698    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.8056    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.6012   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.0062   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.7241   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.1406   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.0791   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.6103   -3.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.8549   -5.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    2.3604   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    2.4816   -5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    4.0678   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    5.6762   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    8.0752   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    8.0875   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    7.7766   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    6.8000   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    6.1492   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    5.3872   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    3.1681   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.4077   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    2.8731   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    5.8953    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    6.7264    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    8.0480    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    9.0944    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615    7.5027    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    6.6315   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    8.7676    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   10.1203    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    7.7202    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    7.6887    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909    5.1755    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    6.1485    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    3.0943    6.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    4.4283    5.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.7960    6.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    4.1256    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.1794    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    0.6817    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.0994    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.8107    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4888    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.0556    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.9291    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.4634    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.1760    4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -3.1210    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    2.0586    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.0568    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    3.5341    3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.1154    5.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.3739    6.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.2736    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.9768    6.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.1787    7.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    4.1340    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    6.2466    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    5.2276   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    7.4132   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    6.3528   -4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    5.2432   -6.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.1238   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.6153   -5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -2.4721   -5.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -2.1361   -7.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.3965   -8.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -3.6478   -8.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -3.4275   -7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.3978   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -4.7020   -7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -5.9493   -8.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -5.7615   -7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -7.4700   -7.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -7.9919   -6.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -6.5307   -4.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -6.9437   -4.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -8.8535   -5.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -9.3194   -5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -8.6747   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941  -10.0326   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -8.4416   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -7.1446   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -8.4685   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -9.8943   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -8.7978   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -8.8483    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -6.4712    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -6.3493   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -7.1456    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -7.3788    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -4.8697    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -4.7025    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -5.6780    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -5.8279    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -3.7568    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -3.3427    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -3.2243    1.6179 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 33 49  1  0
 49 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 63 70  1  0
 49 71  1  0
 71 72  1  0
 26 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 18 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 75 21  1  0
 71 28  1  0
 44 35  1  0
 70 51  1  0
  1 97  1  0
  1 98  1  0
  1 99  1  0
  2100  1  0
  2101  1  0
  3102  1  0
  3103  1  0
  4104  1  0
  4105  1  0
  5106  1  0
  5107  1  0
  6108  1  0
  6109  1  0
  7110  1  0
  7111  1  0
  8112  1  0
  8113  1  0
  9114  1  0
  9115  1  0
 10116  1  0
 10117  1  0
 11118  1  0
 11119  1  0
 12120  1  0
 12121  1  0
 13122  1  0
 13123  1  0
 14124  1  0
 15125  1  0
 16126  1  1
 17127  1  0
 18128  1  6
 19129  1  0
 19130  1  0
 21131  1  1
 23132  1  1
 24133  1  0
 24134  1  0
 25135  1  0
 26136  1  1
 28137  1  1
 30138  1  6
 31139  1  0
 31140  1  0
 32141  1  0
 33142  1  6
 35143  1  1
 37144  1  6
 38145  1  0
 38146  1  0
 39147  1  0
 40148  1  6
 41149  1  0
 42150  1  1
 43151  1  0
 44152  1  6
 45153  1  0
 47154  1  0
 47155  1  0
 47156  1  0
 49157  1  1
 54158  1  0
 55159  1  0
 55160  1  0
 56161  1  1
 57162  1  0
 58163  1  6
 59164  1  0
 61165  1  0
 61166  1  0
 61167  1  0
 63168  1  0
 64169  1  1
 65170  1  0
 66171  1  6
 67172  1  0
 68173  1  0
 68174  1  0
 69175  1  0
 71176  1  6
 72177  1  0
 73178  1  1
 74179  1  0
 75180  1  6
 76181  1  0
 77182  1  0
 80183  1  0
 80184  1  0
 81185  1  0
 81186  1  0
 82187  1  0
 82188  1  0
 83189  1  0
 83190  1  0
 84191  1  0
 84192  1  0
 85193  1  0
 85194  1  0
 86195  1  0
 86196  1  0
 87197  1  0
 87198  1  0
 88199  1  0
 88200  1  0
 89201  1  0
 89202  1  0
 90203  1  0
 90204  1  0
 91205  1  0
 91206  1  0
 92207  1  0
 92208  1  0
 93209  1  0
 93210  1  0
 94211  1  0
 94212  1  0
 95213  1  0
 95214  1  0
 96215  1  0
 96216  1  0
 96217  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.694 -12.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.694 -14.333   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      23.360 -12.023   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.360 -15.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.026 -12.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.026 -14.333   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.148 -16.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.148 -17.742   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.814 -15.432   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.814 -18.512   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.480 -16.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.480 -17.742   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.833 -20.009   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.147 -18.512   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.147 -15.432   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.167 -14.068   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.481 -18.512   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.481 -15.432   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.360 -16.272   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.568 -12.227   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.115 -11.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.115 -10.706   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.679 -14.825   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.893 -13.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.235 -12.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.560 -13.044   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.902 -12.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.227 -13.076   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.570 -12.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.894 -13.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.237 -12.353   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.561 -13.138   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.904 -12.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.228 -13.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.571 -12.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.895 -13.201   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.238 -12.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.563 -13.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.905 -12.478   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.230 -13.264   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      29.541 -14.584   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      28.253 -10.719   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      29.596  -9.965   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.614  -8.425   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.425 -22.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.766 -22.202   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.411 -24.499   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      23.092 -22.984   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.737 -25.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.078 -24.524   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.433 -22.226   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      24.405 -25.306   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      25.745 -24.549   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.760 -23.009   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      27.072 -25.331   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.890 -22.978   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      18.136 -24.321   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.104 -21.654   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.723 -26.822   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.382 -27.579   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.424 -29.119   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.027 -29.877   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      19.130 -27.164   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      23.082 -27.553   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.052 -19.801   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.052 -21.341   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.718 -19.031   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.718 -22.111   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.385 -19.801   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.385 -21.341   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      11.738 -23.609   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.051 -22.111   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       9.051 -19.031   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       9.072 -17.667   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      15.017 -22.872   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      15.017 -24.412   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.350 -25.182   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      13.683 -25.182   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      30.917 -10.757   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      32.263 -10.009   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      33.584 -10.801   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      34.930 -10.053   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.251 -10.845   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      37.597 -10.097   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      38.918 -10.889   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      49.573 -12.509   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      40.264 -10.142   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      41.585 -10.933   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      42.931 -10.186   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      44.252 -10.978   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      45.598 -10.230   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      46.919 -11.022   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      48.265 -10.274   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      49.586 -11.066   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      50.932 -10.319   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      52.253 -11.111   0.000  0.00  0.00           C+0
CONECT    1    2    3   20                                                  
CONECT    2    1    4   23                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6   19                                                  
CONECT    5    3    6   21                                                  
CONECT    6    4    5   18                                                  
CONECT    7    8    9   18                                                  
CONECT    8    7   10   17                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12   13                                                  
CONECT   11    9   12   15                                                  
CONECT   12   10   11   14                                                  
CONECT   13   10   45                                                       
CONECT   14   12   65                                                       
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    7    6                                                       
CONECT   19    4                                                            
CONECT   20    1   24                                                       
CONECT   21    5   22                                                       
CONECT   22   21                                                            
CONECT   23    2                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   86                                                       
CONECT   41   26                                                            
CONECT   42   25   43                                                       
CONECT   43   44   42   79                                                  
CONECT   44   43                                                            
CONECT   45   46   47   13   56                                             
CONECT   46   45   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   50   51                                                  
CONECT   49   47   50   59                                                  
CONECT   50   48   49   52                                                  
CONECT   51   48                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   57   58   45                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   49   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   66   67   14                                                  
CONECT   66   65   68   75                                                  
CONECT   67   65   69                                                       
CONECT   68   66   70   71                                                  
CONECT   69   67   70   73                                                  
CONECT   70   68   69   72                                                  
CONECT   71   68                                                            
CONECT   72   70                                                            
CONECT   73   69   74                                                       
CONECT   74   73                                                            
CONECT   75   66   76                                                       
CONECT   76   77   78   75                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   43   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   87                                                       
CONECT   86   40                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

COMPND    HMDB0004939
HETATM    1  C1  UNL     1      -6.122  -8.295   1.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.233  -7.311   1.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.822  -5.925   1.819  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.922  -4.924   1.542  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.583  -3.532   2.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.326  -3.430   3.476  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.022  -2.041   3.936  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.779  -1.452   3.275  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.581  -0.042   3.792  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.343   0.551   3.147  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.481   0.547   1.665  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.260   1.180   0.989  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.418   1.109  -0.490  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.350   1.676  -1.311  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.675   0.923  -2.155  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.584   1.361  -3.051  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.225   0.227  -3.394  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.257   1.688  -4.417  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.351   2.690  -4.292  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.137   3.981  -4.270  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.303   4.624  -3.482  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.952   5.587  -2.676  1.00  0.00           O  
HETATM   23  C20 UNL     1      -1.093   6.109  -1.709  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.407   7.596  -1.624  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.718   7.843  -1.259  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.342   5.943  -1.932  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.846   4.825  -1.267  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.986   5.078  -0.536  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.958   4.252  -1.121  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.243   4.546  -0.798  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.106   3.336  -1.163  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.443   3.550  -0.853  1.00  0.00           O  
HETATM   33  C26 UNL     1       4.324   4.795   0.706  1.00  0.00           C  
HETATM   34  O8  UNL     1       5.597   4.678   1.165  1.00  0.00           O  
HETATM   35  C27 UNL     1       6.113   5.885   1.551  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.215   6.235   0.749  1.00  0.00           O  
HETATM   37  C28 UNL     1       7.402   7.611   0.785  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.781   8.008   0.323  1.00  0.00           C  
HETATM   39  O10 UNL     1       9.023   7.601  -0.988  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.127   8.210   2.117  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.082   9.210   2.359  1.00  0.00           O  
HETATM   42  C31 UNL     1       7.210   7.250   3.257  1.00  0.00           C  
HETATM   43  O12 UNL     1       8.494   7.145   3.799  1.00  0.00           O  
HETATM   44  C32 UNL     1       6.616   5.894   2.969  1.00  0.00           C  
HETATM   45  N1  UNL     1       5.617   5.569   3.934  1.00  0.00           N  
HETATM   46  C33 UNL     1       5.783   4.459   4.787  1.00  0.00           C  
HETATM   47  C34 UNL     1       4.713   4.153   5.788  1.00  0.00           C  
HETATM   48  O13 UNL     1       6.818   3.747   4.695  1.00  0.00           O  
HETATM   49  C35 UNL     1       3.247   4.025   1.361  1.00  0.00           C  
HETATM   50  O14 UNL     1       2.987   2.752   0.945  1.00  0.00           O  
HETATM   51  C36 UNL     1       2.775   1.803   1.943  1.00  0.00           C  
HETATM   52  C37 UNL     1       4.016   1.561   2.694  1.00  0.00           C  
HETATM   53  O15 UNL     1       5.104   2.117   2.463  1.00  0.00           O  
HETATM   54  O16 UNL     1       4.063   0.645   3.769  1.00  0.00           O  
HETATM   55  C38 UNL     1       2.528   0.499   1.143  1.00  0.00           C  
HETATM   56  C39 UNL     1       1.882  -0.556   2.018  1.00  0.00           C  
HETATM   57  O17 UNL     1       1.652  -1.654   1.224  1.00  0.00           O  
HETATM   58  C40 UNL     1       0.494   0.046   2.343  1.00  0.00           C  
HETATM   59  N2  UNL     1      -0.336  -0.872   3.053  1.00  0.00           N  
HETATM   60  C41 UNL     1      -1.284  -1.740   2.453  1.00  0.00           C  
HETATM   61  C42 UNL     1      -2.103  -2.659   3.269  1.00  0.00           C  
HETATM   62  O18 UNL     1      -1.464  -1.761   1.191  1.00  0.00           O  
HETATM   63  C43 UNL     1       0.586   1.432   2.788  1.00  0.00           C  
HETATM   64  C44 UNL     1       0.016   1.603   4.203  1.00  0.00           C  
HETATM   65  O19 UNL     1      -0.303   3.006   4.332  1.00  0.00           O  
HETATM   66  C45 UNL     1       1.073   1.429   5.274  1.00  0.00           C  
HETATM   67  O20 UNL     1       1.591   0.195   5.449  1.00  0.00           O  
HETATM   68  C46 UNL     1       0.536   1.961   6.594  1.00  0.00           C  
HETATM   69  O21 UNL     1       1.553   2.048   7.551  1.00  0.00           O  
HETATM   70  O22 UNL     1       1.754   2.104   2.767  1.00  0.00           O  
HETATM   71  C47 UNL     1       1.926   4.787   0.931  1.00  0.00           C  
HETATM   72  O23 UNL     1       1.911   5.908   1.737  1.00  0.00           O  
HETATM   73  C48 UNL     1       0.768   5.906  -3.399  1.00  0.00           C  
HETATM   74  O24 UNL     1       1.199   7.175  -3.802  1.00  0.00           O  
HETATM   75  C49 UNL     1      -0.329   5.499  -4.322  1.00  0.00           C  
HETATM   76  O25 UNL     1       0.100   4.715  -5.393  1.00  0.00           O  
HETATM   77  N3  UNL     1      -1.959   0.390  -4.643  1.00  0.00           N  
HETATM   78  C50 UNL     1      -1.669  -0.421  -5.758  1.00  0.00           C  
HETATM   79  O26 UNL     1      -0.793   0.008  -6.575  1.00  0.00           O  
HETATM   80  C51 UNL     1      -2.321  -1.715  -6.016  1.00  0.00           C  
HETATM   81  C52 UNL     1      -2.052  -2.166  -7.428  1.00  0.00           C  
HETATM   82  C53 UNL     1      -2.670  -3.471  -7.763  1.00  0.00           C  
HETATM   83  C54 UNL     1      -2.108  -4.627  -6.948  1.00  0.00           C  
HETATM   84  C55 UNL     1      -2.838  -5.895  -7.295  1.00  0.00           C  
HETATM   85  C56 UNL     1      -2.373  -7.136  -6.677  1.00  0.00           C  
HETATM   86  C57 UNL     1      -2.315  -7.201  -5.168  1.00  0.00           C  
HETATM   87  C58 UNL     1      -1.924  -8.619  -4.805  1.00  0.00           C  
HETATM   88  C59 UNL     1      -1.753  -8.932  -3.388  1.00  0.00           C  
HETATM   89  C60 UNL     1      -0.603  -8.236  -2.671  1.00  0.00           C  
HETATM   90  C61 UNL     1      -0.637  -8.767  -1.260  1.00  0.00           C  
HETATM   91  C62 UNL     1       0.448  -8.362  -0.364  1.00  0.00           C  
HETATM   92  C63 UNL     1       0.645  -6.908  -0.080  1.00  0.00           C  
HETATM   93  C64 UNL     1       1.841  -6.760   0.877  1.00  0.00           C  
HETATM   94  C65 UNL     1       2.115  -5.338   1.213  1.00  0.00           C  
HETATM   95  C66 UNL     1       3.317  -5.260   2.166  1.00  0.00           C  
HETATM   96  C67 UNL     1       3.609  -3.843   2.516  1.00  0.00           C  
HETATM   97  H1  UNL     1      -6.573  -9.308   1.785  1.00  0.00           H  
HETATM   98  H2  UNL     1      -5.536  -8.006   2.496  1.00  0.00           H  
HETATM   99  H3  UNL     1      -5.446  -8.293   0.738  1.00  0.00           H  
HETATM  100  H4  UNL     1      -7.349  -7.206   0.220  1.00  0.00           H  
HETATM  101  H5  UNL     1      -8.181  -7.641   1.800  1.00  0.00           H  
HETATM  102  H6  UNL     1      -5.938  -5.613   1.226  1.00  0.00           H  
HETATM  103  H7  UNL     1      -6.583  -5.990   2.892  1.00  0.00           H  
HETATM  104  H8  UNL     1      -8.066  -4.873   0.426  1.00  0.00           H  
HETATM  105  H9  UNL     1      -8.854  -5.296   2.026  1.00  0.00           H  
HETATM  106  H10 UNL     1      -6.774  -3.113   1.381  1.00  0.00           H  
HETATM  107  H11 UNL     1      -8.489  -2.903   1.778  1.00  0.00           H  
HETATM  108  H12 UNL     1      -6.503  -4.114   3.795  1.00  0.00           H  
HETATM  109  H13 UNL     1      -8.243  -3.770   4.028  1.00  0.00           H  
HETATM  110  H14 UNL     1      -6.834  -2.026   5.027  1.00  0.00           H  
HETATM  111  H15 UNL     1      -7.880  -1.379   3.668  1.00  0.00           H  
HETATM  112  H16 UNL     1      -4.927  -2.083   3.590  1.00  0.00           H  
HETATM  113  H17 UNL     1      -5.973  -1.470   2.193  1.00  0.00           H  
HETATM  114  H18 UNL     1      -6.456   0.587   3.521  1.00  0.00           H  
HETATM  115  H19 UNL     1      -5.447  -0.055   4.897  1.00  0.00           H  
HETATM  116  H20 UNL     1      -4.144   1.576   3.549  1.00  0.00           H  
HETATM  117  H21 UNL     1      -3.475  -0.053   3.493  1.00  0.00           H  
HETATM  118  H22 UNL     1      -4.570  -0.473   1.232  1.00  0.00           H  
HETATM  119  H23 UNL     1      -5.405   1.086   1.378  1.00  0.00           H  
HETATM  120  H24 UNL     1      -3.317   2.270   1.272  1.00  0.00           H  
HETATM  121  H25 UNL     1      -2.318   0.806   1.398  1.00  0.00           H  
HETATM  122  H26 UNL     1      -4.406   1.601  -0.737  1.00  0.00           H  
HETATM  123  H27 UNL     1      -3.497   0.006  -0.756  1.00  0.00           H  
HETATM  124  H28 UNL     1      -2.097   2.724  -1.238  1.00  0.00           H  
HETATM  125  H29 UNL     1      -1.927  -0.141  -2.191  1.00  0.00           H  
HETATM  126  H30 UNL     1       0.080   2.079  -2.669  1.00  0.00           H  
HETATM  127  H31 UNL     1       1.042   0.610  -3.798  1.00  0.00           H  
HETATM  128  H32 UNL     1      -0.532   1.855  -5.174  1.00  0.00           H  
HETATM  129  H33 UNL     1      -3.073   2.360  -3.487  1.00  0.00           H  
HETATM  130  H34 UNL     1      -3.013   2.482  -5.229  1.00  0.00           H  
HETATM  131  H35 UNL     1      -0.689   4.068  -2.789  1.00  0.00           H  
HETATM  132  H36 UNL     1      -1.378   5.676  -0.734  1.00  0.00           H  
HETATM  133  H37 UNL     1      -1.264   8.075  -2.620  1.00  0.00           H  
HETATM  134  H38 UNL     1      -0.696   8.087  -0.937  1.00  0.00           H  
HETATM  135  H39 UNL     1      -2.786   7.777  -0.270  1.00  0.00           H  
HETATM  136  H40 UNL     1       0.927   6.800  -1.529  1.00  0.00           H  
HETATM  137  H41 UNL     1       2.224   6.149  -0.666  1.00  0.00           H  
HETATM  138  H42 UNL     1       4.607   5.387  -1.392  1.00  0.00           H  
HETATM  139  H43 UNL     1       5.068   3.168  -2.263  1.00  0.00           H  
HETATM  140  H44 UNL     1       4.692   2.408  -0.702  1.00  0.00           H  
HETATM  141  H45 UNL     1       6.977   2.873  -1.337  1.00  0.00           H  
HETATM  142  H46 UNL     1       4.049   5.895   0.798  1.00  0.00           H  
HETATM  143  H47 UNL     1       5.402   6.726   1.435  1.00  0.00           H  
HETATM  144  H48 UNL     1       6.685   8.048   0.046  1.00  0.00           H  
HETATM  145  H49 UNL     1       8.942   9.094   0.436  1.00  0.00           H  
HETATM  146  H50 UNL     1       9.561   7.503   0.943  1.00  0.00           H  
HETATM  147  H51 UNL     1       8.779   6.631  -1.040  1.00  0.00           H  
HETATM  148  H52 UNL     1       6.143   8.768   2.112  1.00  0.00           H  
HETATM  149  H53 UNL     1       7.730  10.120   2.286  1.00  0.00           H  
HETATM  150  H54 UNL     1       6.603   7.720   4.090  1.00  0.00           H  
HETATM  151  H55 UNL     1       9.143   7.689   3.293  1.00  0.00           H  
HETATM  152  H56 UNL     1       7.491   5.175   3.012  1.00  0.00           H  
HETATM  153  H57 UNL     1       4.764   6.148   4.011  1.00  0.00           H  
HETATM  154  H58 UNL     1       4.696   3.094   6.059  1.00  0.00           H  
HETATM  155  H59 UNL     1       3.720   4.428   5.363  1.00  0.00           H  
HETATM  156  H60 UNL     1       4.837   4.796   6.699  1.00  0.00           H  
HETATM  157  H61 UNL     1       3.317   4.126   2.460  1.00  0.00           H  
HETATM  158  H62 UNL     1       4.663  -0.179   3.610  1.00  0.00           H  
HETATM  159  H63 UNL     1       1.897   0.682   0.270  1.00  0.00           H  
HETATM  160  H64 UNL     1       3.503   0.099   0.803  1.00  0.00           H  
HETATM  161  H65 UNL     1       2.455  -0.811   2.897  1.00  0.00           H  
HETATM  162  H66 UNL     1       1.821  -1.489   0.256  1.00  0.00           H  
HETATM  163  H67 UNL     1       0.034   0.056   1.277  1.00  0.00           H  
HETATM  164  H68 UNL     1      -0.273  -0.929   4.090  1.00  0.00           H  
HETATM  165  H69 UNL     1      -1.456  -3.463   3.710  1.00  0.00           H  
HETATM  166  H70 UNL     1      -2.584  -2.176   4.142  1.00  0.00           H  
HETATM  167  H71 UNL     1      -2.925  -3.121   2.671  1.00  0.00           H  
HETATM  168  H72 UNL     1      -0.176   2.059   2.178  1.00  0.00           H  
HETATM  169  H73 UNL     1      -0.869   1.057   4.417  1.00  0.00           H  
HETATM  170  H74 UNL     1       0.449   3.534   3.919  1.00  0.00           H  
HETATM  171  H75 UNL     1       1.949   2.115   5.038  1.00  0.00           H  
HETATM  172  H76 UNL     1       1.228  -0.374   6.145  1.00  0.00           H  
HETATM  173  H77 UNL     1      -0.262   1.274   6.977  1.00  0.00           H  
HETATM  174  H78 UNL     1       0.112   2.977   6.491  1.00  0.00           H  
HETATM  175  H79 UNL     1       1.814   1.179   7.915  1.00  0.00           H  
HETATM  176  H80 UNL     1       1.063   4.134   1.123  1.00  0.00           H  
HETATM  177  H81 UNL     1       0.973   6.247   1.892  1.00  0.00           H  
HETATM  178  H82 UNL     1       1.627   5.228  -3.552  1.00  0.00           H  
HETATM  179  H83 UNL     1       1.961   7.413  -3.217  1.00  0.00           H  
HETATM  180  H84 UNL     1      -0.896   6.353  -4.750  1.00  0.00           H  
HETATM  181  H85 UNL     1       0.607   5.243  -6.034  1.00  0.00           H  
HETATM  182  H86 UNL     1      -2.669   0.124  -3.962  1.00  0.00           H  
HETATM  183  H87 UNL     1      -3.406  -1.615  -5.847  1.00  0.00           H  
HETATM  184  H88 UNL     1      -1.938  -2.472  -5.296  1.00  0.00           H  
HETATM  185  H89 UNL     1      -0.954  -2.136  -7.604  1.00  0.00           H  
HETATM  186  H90 UNL     1      -2.509  -1.396  -8.087  1.00  0.00           H  
HETATM  187  H91 UNL     1      -2.513  -3.648  -8.850  1.00  0.00           H  
HETATM  188  H92 UNL     1      -3.752  -3.427  -7.519  1.00  0.00           H  
HETATM  189  H93 UNL     1      -2.249  -4.398  -5.880  1.00  0.00           H  
HETATM  190  H94 UNL     1      -1.038  -4.702  -7.203  1.00  0.00           H  
HETATM  191  H95 UNL     1      -2.857  -5.949  -8.424  1.00  0.00           H  
HETATM  192  H96 UNL     1      -3.928  -5.761  -7.013  1.00  0.00           H  
HETATM  193  H97 UNL     1      -1.381  -7.470  -7.108  1.00  0.00           H  
HETATM  194  H98 UNL     1      -3.058  -7.992  -6.972  1.00  0.00           H  
HETATM  195  H99 UNL     1      -1.556  -6.531  -4.758  1.00  0.00           H  
HETATM  196  HA0 UNL     1      -3.300  -6.944  -4.784  1.00  0.00           H  
HETATM  197  HA1 UNL     1      -0.964  -8.854  -5.356  1.00  0.00           H  
HETATM  198  HA2 UNL     1      -2.700  -9.319  -5.242  1.00  0.00           H  
HETATM  199  HA3 UNL     1      -2.661  -8.675  -2.792  1.00  0.00           H  
HETATM  200  HA4 UNL     1      -1.594 -10.033  -3.201  1.00  0.00           H  
HETATM  201  HA5 UNL     1       0.374  -8.442  -3.110  1.00  0.00           H  
HETATM  202  HA6 UNL     1      -0.793  -7.145  -2.626  1.00  0.00           H  
HETATM  203  HA7 UNL     1      -1.613  -8.469  -0.777  1.00  0.00           H  
HETATM  204  HA8 UNL     1      -0.652  -9.894  -1.306  1.00  0.00           H  
HETATM  205  HA9 UNL     1       1.443  -8.798  -0.684  1.00  0.00           H  
HETATM  206  HB0 UNL     1       0.307  -8.848   0.658  1.00  0.00           H  
HETATM  207  HB1 UNL     1      -0.220  -6.471   0.445  1.00  0.00           H  
HETATM  208  HB2 UNL     1       0.912  -6.349  -0.991  1.00  0.00           H  
HETATM  209  HB3 UNL     1       2.736  -7.146   0.318  1.00  0.00           H  
HETATM  210  HB4 UNL     1       1.709  -7.379   1.781  1.00  0.00           H  
HETATM  211  HB5 UNL     1       1.267  -4.870   1.763  1.00  0.00           H  
HETATM  212  HB6 UNL     1       2.356  -4.702   0.363  1.00  0.00           H  
HETATM  213  HB7 UNL     1       4.181  -5.678   1.602  1.00  0.00           H  
HETATM  214  HB8 UNL     1       3.134  -5.828   3.089  1.00  0.00           H  
HETATM  215  HB9 UNL     1       4.485  -3.757   3.207  1.00  0.00           H  
HETATM  216  HC0 UNL     1       2.773  -3.343   3.051  1.00  0.00           H  
HETATM  217  HC1 UNL     1       3.880  -3.224   1.618  1.00  0.00           H  
CONECT    1    2   97   98   99
CONECT    2    3  100  101
CONECT    3    4  102  103
CONECT    4    5  104  105
CONECT    5    6  106  107
CONECT    6    7  108  109
CONECT    7    8  110  111
CONECT    8    9  112  113
CONECT    9   10  114  115
CONECT   10   11  116  117
CONECT   11   12  118  119
CONECT   12   13  120  121
CONECT   13   14  122  123
CONECT   14   15   15  124
CONECT   15   16  125
CONECT   16   17   18  126
CONECT   17  127
CONECT   18   19   77  128
CONECT   19   20  129  130
CONECT   20   21
CONECT   21   22   75  131
CONECT   22   23
CONECT   23   24   26  132
CONECT   24   25  133  134
CONECT   25  135
CONECT   26   27   73  136
CONECT   27   28
CONECT   28   29   71  137
CONECT   29   30
CONECT   30   31   33  138
CONECT   31   32  139  140
CONECT   32  141
CONECT   33   34   49  142
CONECT   34   35
CONECT   35   36   44  143
CONECT   36   37
CONECT   37   38   40  144
CONECT   38   39  145  146
CONECT   39  147
CONECT   40   41   42  148
CONECT   41  149
CONECT   42   43   44  150
CONECT   43  151
CONECT   44   45  152
CONECT   45   46  153
CONECT   46   47   48   48
CONECT   47  154  155  156
CONECT   49   50   71  157
CONECT   50   51
CONECT   51   52   55   70
CONECT   52   53   53   54
CONECT   54  158
CONECT   55   56  159  160
CONECT   56   57   58  161
CONECT   57  162
CONECT   58   59   63  163
CONECT   59   60  164
CONECT   60   61   62   62
CONECT   61  165  166  167
CONECT   63   64   70  168
CONECT   64   65   66  169
CONECT   65  170
CONECT   66   67   68  171
CONECT   67  172
CONECT   68   69  173  174
CONECT   69  175
CONECT   71   72  176
CONECT   72  177
CONECT   73   74   75  178
CONECT   74  179
CONECT   75   76  180
CONECT   76  181
CONECT   77   78  182
CONECT   78   79   79   80
CONECT   80   81  183  184
CONECT   81   82  185  186
CONECT   82   83  187  188
CONECT   83   84  189  190
CONECT   84   85  191  192
CONECT   85   86  193  194
CONECT   86   87  195  196
CONECT   87   88  197  198
CONECT   88   89  199  200
CONECT   89   90  201  202
CONECT   90   91  203  204
CONECT   91   92  205  206
CONECT   92   93  207  208
CONECT   93   94  209  210
CONECT   94   95  211  212
CONECT   95   96  213  214
CONECT   96  215  216  217
END

HMDB0004939
     RDKit          3D
Ganglioside GM2 (d18:1/18:0)
217220  0  0  0  0  0  0  0  0999 V2000
   -6.1225   -8.2952    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -7.3112    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -5.9246    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224   -4.9244    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833   -3.5318    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265   -3.4299    3.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -2.0409    3.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.4525    3.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -0.0416    3.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.5514    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.5470    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.1804    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    1.1088   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    1.6761   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.9232   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.3610   -3.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2253    0.2274   -3.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.6878   -4.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3512    2.6902   -4.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    3.9813   -4.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    4.6238   -3.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9523    5.5867   -2.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    6.1085   -1.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4066    7.5960   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    7.8425   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    5.9434   -1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8457    4.8247   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    5.0782   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9577    4.2523   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    4.5458   -0.7975 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1059    3.3361   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    3.5501   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    4.7946    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967    4.6776    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    5.8853    1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2154    6.2351    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    7.6112    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7814    8.0081    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    7.6011   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    8.2098    2.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0818    9.2096    2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    7.2496    3.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4941    7.1451    3.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    5.8941    2.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    5.5693    3.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    4.4586    4.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    4.1534    5.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    3.7468    4.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    4.0246    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9868    2.7522    0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.8034    1.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0156    1.5608    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1169    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628    0.6453    3.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4992    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -0.5563    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525   -1.6542    1.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.0456    2.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3365   -0.8719    3.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.7398    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.6593    3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.7608    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    1.4324    2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.6025    4.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3026    3.0060    4.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    1.4285    5.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5911    0.1947    5.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.9611    6.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.0478    7.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    2.1044    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    4.7867    0.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9110    5.9080    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9062   -3.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1986    7.1752   -3.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    5.4994   -4.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1002    4.7149   -5.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.3904   -4.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4207   -5.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927    0.0079   -6.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -1.7148   -6.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -2.1662   -7.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -3.4710   -7.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -4.6274   -6.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -5.8948   -7.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -7.1365   -6.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -7.2012   -5.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -8.6190   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -8.9316   -3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -8.2357   -2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -8.7672   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -8.3619   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -6.9085   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -6.7595    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -5.3385    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -5.2602    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -3.8429    2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -9.3084    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -8.0058    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465   -8.2931    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487   -7.2059    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1808   -7.6411    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -5.6132    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5829   -5.9896    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0661   -4.8732    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538   -5.2959    2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -3.1128    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4891   -2.9028    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025   -4.1139    3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2430   -3.7697    4.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -2.0263    5.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8799   -1.3790    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -2.0831    3.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   -1.4704    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562    0.5870    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471   -0.0549    4.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.5763    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -0.0529    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.4728    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    1.0860    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.2698    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.8056    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    1.6012   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.0062   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.7241   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.1406   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    2.0791   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.6103   -3.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.8549   -5.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    2.3604   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    2.4816   -5.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    4.0678   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    5.6762   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    8.0752   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959    8.0875   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    7.7766   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    6.8000   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    6.1492   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    5.3872   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    3.1681   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    2.4077   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    2.8731   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    5.8953    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016    6.7264    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    8.0480    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    9.0944    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615    7.5027    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794    6.6315   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    8.7676    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   10.1203    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    7.7202    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    7.6887    3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909    5.1755    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    6.1485    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964    3.0943    6.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    4.4283    5.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.7960    6.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    4.1256    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.1794    3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    0.6817    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.0994    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.8107    2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -1.4888    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.0556    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.9291    4.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -3.4634    3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.1760    4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -3.1210    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    2.0586    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.0568    4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    3.5341    3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.1154    5.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.3739    6.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.2736    6.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.9768    6.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    1.1787    7.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    4.1340    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    6.2466    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    5.2276   -3.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    7.4132   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    6.3528   -4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    5.2432   -6.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.1238   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -1.6153   -5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -2.4721   -5.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -2.1361   -7.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.3965   -8.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -3.6478   -8.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -3.4275   -7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.3978   -5.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -4.7020   -7.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -5.9493   -8.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -5.7615   -7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -7.4700   -7.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -7.9919   -6.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -6.5307   -4.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -6.9437   -4.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -8.8535   -5.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -9.3194   -5.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -8.6747   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941  -10.0326   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -8.4416   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -7.1446   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -8.4685   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -9.8943   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -8.7978   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -8.8483    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -6.4712    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -6.3493   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -7.1456    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -7.3788    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -4.8697    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -4.7025    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -5.6780    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -5.8279    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -3.7568    3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -3.3427    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -3.2243    1.6179 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 33 49  1  0
 49 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 63 70  1  0
 49 71  1  0
 71 72  1  0
 26 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 18 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 75 21  1  0
 71 28  1  0
 44 35  1  0
 70 51  1  0
  1 97  1  0
  1 98  1  0
  1 99  1  0
  2100  1  0
  2101  1  0
  3102  1  0
  3103  1  0
  4104  1  0
  4105  1  0
  5106  1  0
  5107  1  0
  6108  1  0
  6109  1  0
  7110  1  0
  7111  1  0
  8112  1  0
  8113  1  0
  9114  1  0
  9115  1  0
 10116  1  0
 10117  1  0
 11118  1  0
 11119  1  0
 12120  1  0
 12121  1  0
 13122  1  0
 13123  1  0
 14124  1  0
 15125  1  0
 16126  1  1
 17127  1  0
 18128  1  6
 19129  1  0
 19130  1  0
 21131  1  1
 23132  1  1
 24133  1  0
 24134  1  0
 25135  1  0
 26136  1  1
 28137  1  1
 30138  1  6
 31139  1  0
 31140  1  0
 32141  1  0
 33142  1  6
 35143  1  1
 37144  1  6
 38145  1  0
 38146  1  0
 39147  1  0
 40148  1  6
 41149  1  0
 42150  1  1
 43151  1  0
 44152  1  6
 45153  1  0
 47154  1  0
 47155  1  0
 47156  1  0
 49157  1  1
 54158  1  0
 55159  1  0
 55160  1  0
 56161  1  1
 57162  1  0
 58163  1  6
 59164  1  0
 61165  1  0
 61166  1  0
 61167  1  0
 63168  1  0
 64169  1  1
 65170  1  0
 66171  1  6
 67172  1  0
 68173  1  0
 68174  1  0
 69175  1  0
 71176  1  6
 72177  1  0
 73178  1  1
 74179  1  0
 75180  1  6
 76181  1  0
 77182  1  0
 80183  1  0
 80184  1  0
 81185  1  0
 81186  1  0
 82187  1  0
 82188  1  0
 83189  1  0
 83190  1  0
 84191  1  0
 84192  1  0
 85193  1  0
 85194  1  0
 86195  1  0
 86196  1  0
 87197  1  0
 87198  1  0
 88199  1  0
 88200  1  0
 89201  1  0
 89202  1  0
 90203  1  0
 90204  1  0
 91205  1  0
 91206  1  0
 92207  1  0
 92208  1  0
 93209  1  0
 93210  1  0
 94211  1  0
 94212  1  0
 95213  1  0
 95214  1  0
 96215  1  0
 96216  1  0
 96217  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	HMDB
GalNAc-beta1->4(neu5ac-alpha2->3)gal-beta1->4GLC-beta1->1'cer	HMDB
Ganglioside GM2	HMDB
GM2	HMDB
II3neuacggose3cer	HMDB
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine	HMDB
N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	HMDB
N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-1,4-beta-delta-glucosyl-N-acylsphingosine	HMDB
N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide	HMDB
N-Acetyl-ganglioside GM2	HMDB
N-Acetylganglioside GM2	HMDB
NeuAc-GM2	HMDB
Tay-sachs ganglioside	HMDB

Chemical Formula

C₆₇H₁₂₁N₃O₂₆

Average Molecular Weight

1384.6821

Monoisotopic Molecular Weight

1383.823831059

IUPAC Name

(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61?,62+,63-,64+,65-,67-/m0/s1

InChI Key

GIVLTTJNORAZON-RLADFVFXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

GalNAcb1-4Galb1-4Glc- (Ganglio series)

Alternative Parents

Substituents

Galnacb1-4galb1-4glcb-cer_backbone
Neuaca2-3galb1-4glcb-cer_backbone
Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid or derivatives
N-acylneuraminic acid
Neuraminic acid
Fatty acyl glycoside
N-acyl-alpha-hexosamine
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Fatty amide
N-acyl-amine
Fatty acyl
Oxane
Pyran
Acetamide
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Primary alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Brain (HMDB: HMDB0004939)

Cell

Neuron (HMDB: HMDB0004939)

Cellular substructure

Membrane (HMDB: HMDB0004939)
Extracellular (HMDB: HMDB0004939)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	461.43 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	343.59 m³·mol⁻¹	ChemAxon
Polarizability	154.68 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	319.405	30932474
DeepCCS	[M-H]-	317.699	30932474
DeepCCS	[M-2H]-	352.243	30932474
DeepCCS	[M+Na]+	325.735	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 10V, Positive-QTOF	splash10-0fsj-2139051000-0b6d143c2f34dac2a7eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 20V, Positive-QTOF	splash10-0kpi-2295036200-5cdd7e0da796173689b4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 40V, Positive-QTOF	splash10-0kai-1191120000-8c4b09e7a63b541e2d59	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 10V, Negative-QTOF	splash10-001i-6098000000-a24540f07a263a2b0eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 20V, Negative-QTOF	splash10-001i-3096002100-f00d98c23e796592011f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM2 (d18:1/18:0) 40V, Negative-QTOF	splash10-00ec-3193020200-290065f8ef80affc4d0d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Brain
Neuron

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023527

KNApSAcK ID

Not Available

Chemspider ID

16744925

KEGG Compound ID

C04884

BioCyc ID

CPD-1100

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7192

PubChem Compound

20057335

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Okada N, Wu X, Mizokami M, Irie RF, Okada H: Human IgM monoclonal antibody to ganglioside GM2 and complement suppress virus propagation in ex vivo cultures of lymphocytes from HIV-1 infected patients. Microbiol Immunol. 1999;43(7):723-7. [PubMed:10529115 ]
De Vriese SR, Matthys C, De Henauw S, De Backer G, Dhont M, Christophe AB: Maternal and umbilical fatty acid status in relation to maternal diet. Prostaglandins Leukot Essent Fatty Acids. 2002 Dec;67(6):389-96. [PubMed:12468259 ]
Denny CA, Kasperzyk JL, Gorham KN, Bronson RT, Seyfried TN: Influence of caloric restriction on motor behavior, longevity, and brain lipid composition in Sandhoff disease mice. J Neurosci Res. 2006 May 1;83(6):1028-38. [PubMed:16521125 ]

Only showing the first 10 proteins. There are 53 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Alpha-N-acetylneuraminide alpha-2,8-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
Gene Name:: ST8SIA1
Uniprot ID:: Q92185
Molecular weight:: 40518.655

Enzyme Details

2. Sialidase-2

General function:: Involved in exo-alpha-sialidase activity
Specific function:: Hydrolyzes sialylated compounds.
Gene Name:: NEU2
Uniprot ID:: Q9Y3R4
Molecular weight:: Not Available

Enzyme Details

3. Sialidase-3

General function:: Involved in exo-alpha-sialidase activity
Specific function:: Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
Gene Name:: NEU3
Uniprot ID:: Q9UQ49
Molecular weight:: 48251.5

Enzyme Details

4. Sialidase-4

General function:: Involved in exo-alpha-sialidase activity
Specific function:: May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
Gene Name:: NEU4
Uniprot ID:: Q8WWR8
Molecular weight:: Not Available

Enzyme Details

5. Lactase-phlorizin hydrolase

General function:: Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:: LPH splits lactose in the small intestine.
Gene Name:: LCT
Uniprot ID:: P09848
Molecular weight:: 218584.77

Enzyme Details

6. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

7. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

8. Lactosylceramide alpha-2,3-sialyltransferase

General function:: Involved in sialyltransferase activity
Specific function:: Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:: ST3GAL5
Uniprot ID:: Q9UNP4
Molecular weight:: 45584.69

Enzyme Details

9. Beta-galactosidase

General function:: Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:: Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
Gene Name:: GLB1
Uniprot ID:: P16278
Molecular weight:: Not Available

Enzyme Details

10. Beta-hexosaminidase subunit beta

General function:: Involved in beta-N-acetylhexosaminidase activity
Specific function:: Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:: HEXB
Uniprot ID:: P07686
Molecular weight:: Not Available

Only showing the first 10 proteins. There are 53 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GM2 (d18:1/18:0) (HMDB0004939)

MOL for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

3D MOL for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

3D SDF for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

3D-SDF for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

PDB for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

3D PDB for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

SMILES for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

INCHI for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

Structure for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

3D Structure for HMDB0004939 (Ganglioside GM2 (d18:1/18:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes