Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (41) Show 41 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-03-24 16:19:20 UTC

Update Date

2022-11-30 19:04:05 UTC

HMDB ID

HMDB0011925

Secondary Accession Numbers

HMDB11925

Metabolite Identification

Common Name

Ganglioside GM3 (d18:0/25:0)

Description

Ganglioside GM3 (d18:0/25:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GM3 (d18:0/25:0) is a GM3 ganglioside. 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 GM3 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. 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 02241202342D          

 89 91  0  0  1  0            999 V2000
    6.2105  -13.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378  -12.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879  -13.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151  -12.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650  -11.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0378  -12.1632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7877  -11.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650  -10.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1923  -10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423  -10.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697  -10.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8470   -9.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1515   -9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -9.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -9.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197  -10.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687  -11.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463  -10.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124  -12.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129  -10.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986  -12.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -7.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -7.8923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3408   -8.6105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7596   -9.3212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5845   -9.3140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9908   -8.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5720   -7.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680   -8.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158   -8.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455   -7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705   -7.2650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3818   -7.9801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2068   -7.9816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6205   -7.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2093   -6.5527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3843   -6.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6230   -5.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -7.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180   -8.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343   -6.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0519   -5.8236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7708   -6.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4809   -5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1997   -6.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097   -5.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6286   -6.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3387   -5.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575   -6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7675   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4864   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1965   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9153   -6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6253   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3442   -6.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0541   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7731   -6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796   -7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0431   -4.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4831   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1904   -5.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4761   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7615   -5.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0472   -4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3325   -5.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6183   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9036   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1894   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4747   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7603   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457   -5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3315   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6168   -5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9025   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1879   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4736   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7589   -5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0446   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3300   -5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6157   -4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9010   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1867   -4.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4721   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7578   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7582   -3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9051   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  1  0  0  0
  8 20  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 23 22  1  1  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 25 26  1  0  0  0  0
 25 20  1  1  0  0  0
 26 27  1  0  0  0  0
 26 30  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 34 33  1  1  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 29  1  6  0  0  0
 36 37  1  0  0  0  0
 36 42  1  1  0  0  0
 37 38  1  0  0  0  0
 37 41  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 46 61  1  1  0  0  0
 45 62  1  6  0  0  0
 63 60  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 62  1  0  0  0  0
 87 88  2  0  0  0  0
 89 64  1  0  0  0  0
M  END

HMDB0011925
     RDKit          3D
Ganglioside GM3 (d18:0/25:0)
213215  0  0  0  0  0  0  0  0999 V2000
   -1.2802    2.6724   -7.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.8490   -6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    1.7507   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.0689   -5.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.7376   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    3.8570   -4.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    4.6178   -3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.6508   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    4.2945   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    5.2167   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    5.7599    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    6.4275    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    7.5573    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    8.0777    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    9.1736    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    9.1014    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    8.2109    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.7516    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    6.1719   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    4.6479   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.9601   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    2.4707   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.7646   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.2746   -2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -0.1627   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.6464   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -1.4640   -1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.8587   -1.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0782   -3.2614   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -3.9281   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -5.2025   -2.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8014   -5.3197   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -5.7071   -2.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4271   -4.6349   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.9214   -2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -6.2808   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3049   -7.0106   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -6.9975    0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4250   -8.1996    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -8.4587    2.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995   -9.1570    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324  -10.3736    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -7.3222    3.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1284   -7.0296    2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -6.0407    2.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2927   -4.9430    3.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.2512    4.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011   -3.9039    3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -3.1173    4.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -4.3646    2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -5.1844    5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.0247    6.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3055   -5.1023    5.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.6163    6.9820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7230   -3.6133    7.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -3.4145    9.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -3.4120   10.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -3.2404    9.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -2.6469    5.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.4240    6.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2020   -0.8850    7.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.6761    6.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4356   -2.1956    4.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.3741    6.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6415    6.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.1537    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -5.9874    1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0595   -4.7401    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -7.2757   -1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0178   -8.1855   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -6.3370   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3158   -7.0308   -1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.4034   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3656   -2.0090    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -1.5968   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0196    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.2570    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.6921    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.7819   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.0596   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.5125   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    2.7383   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    4.2097   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    4.5006   -4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    5.9853   -4.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    6.7002   -4.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    6.2982   -6.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    6.5251   -7.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    6.1275   -8.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    2.0397   -8.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.9156   -7.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    3.5343   -7.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.1876   -5.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.8057   -6.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    1.0842   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.2374   -6.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    3.5694   -4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    3.7209   -6.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.9460   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    2.2172   -5.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    4.6207   -5.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    3.4717   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    5.3399   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    5.1357   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    3.1796   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    2.8081   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    4.8105   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.4934   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    4.7053   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    6.0183   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    6.3726   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    4.8621    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    5.6597    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    6.8794    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    8.3080    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    7.2501   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    7.2085    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    8.4638    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    9.6176    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   10.0399    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   10.1450    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    8.8621   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    8.5661    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.4826    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    6.2896    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    6.3733    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    6.5030   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    6.5310   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    4.4012    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    4.3229    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    4.3019   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953    4.2977   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.1081   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.1982   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    2.1687   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663    1.9710   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -0.1762   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -0.0376   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -2.1299   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.2369   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.8279   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.4637   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.1958   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -6.5629   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -4.5399   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -3.6438   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -4.1812   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -5.5883   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -6.5083    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -9.2016    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -8.5315    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -9.4143    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626  -10.7376    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -7.4921    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -7.0250    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -6.3815    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -4.7642    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -6.1903    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.8253    5.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -5.7698    7.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -4.8140    6.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -3.3720    7.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7583    7.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -3.1185    9.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.7087   10.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -4.3982   10.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.2568    5.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.6550    5.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.2551    8.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.3978    6.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.7452    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.0376    7.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.4313    5.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    0.1413    6.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -6.2759    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -4.2343    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -7.7356   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -7.8434    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -5.8993   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -7.2898   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.2934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.9590    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.0910   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -2.6515   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.0688    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.5426    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -2.3508    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.7962    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.2429   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.9467    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.2887    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.2100   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.6653   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.5289   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.9665   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    3.0352   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.3352   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    2.2353   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    4.7967   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    4.5721   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.9320   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    4.1445   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    6.4025   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    6.1545   -5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    7.7947   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    6.5010   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    6.9540   -6.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.2581   -6.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    5.9460   -7.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    7.6312   -7.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    6.8852   -8.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    5.9560   -9.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    5.1737   -8.2855 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  1  0
 15 16  1  0
 16 17  1  0
 17 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
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 54 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 59 66  1  0
 45 67  1  0
 67 68  1  0
 36 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 28 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 71 31  1  0
 67 38  1  0
 66 47  1  0
  1 90  1  0
  1 91  1  0
  1 92  1  0
  2 93  1  0
  2 94  1  0
  3 95  1  0
  3 96  1  0
  4 97  1  0
  4 98  1  0
  5 99  1  0
  5100  1  0
  6101  1  0
  6102  1  0
  7103  1  0
  7104  1  0
  8105  1  0
  8106  1  0
  9107  1  0
  9108  1  0
 10109  1  0
 10110  1  0
 11111  1  0
 11112  1  0
 12113  1  0
 12114  1  0
 13115  1  0
 13116  1  0
 14117  1  0
 14118  1  0
 15119  1  0
 15120  1  0
 16121  1  0
 16122  1  0
 17123  1  0
 17124  1  0
 18125  1  0
 18126  1  0
 19127  1  0
 19128  1  0
 20129  1  0
 20130  1  0
 21131  1  0
 21132  1  0
 22133  1  0
 22134  1  0
 23135  1  0
 23136  1  0
 24137  1  0
 24138  1  0
 27139  1  0
 28140  1  6
 29141  1  0
 29142  1  0
 31143  1  6
 33144  1  6
 34145  1  0
 34146  1  0
 35147  1  0
 36148  1  1
 38149  1  1
 40150  1  1
 41151  1  0
 41152  1  0
 42153  1  0
 43154  1  1
 44155  1  0
 45156  1  6
 50157  1  0
 51158  1  0
 51159  1  0
 52160  1  1
 53161  1  0
 54162  1  1
 55163  1  0
 57164  1  0
 57165  1  0
 57166  1  0
 59167  1  0
 60168  1  6
 61169  1  0
 62170  1  1
 63171  1  0
 64172  1  0
 64173  1  0
 65174  1  0
 67175  1  1
 68176  1  0
 69177  1  6
 70178  1  0
 71179  1  1
 72180  1  0
 73181  1  1
 74182  1  0
 75183  1  0
 75184  1  0
 76185  1  0
 76186  1  0
 77187  1  0
 77188  1  0
 78189  1  0
 78190  1  0
 79191  1  0
 79192  1  0
 80193  1  0
 80194  1  0
 81195  1  0
 81196  1  0
 82197  1  0
 82198  1  0
 83199  1  0
 83200  1  0
 84201  1  0
 84202  1  0
 85203  1  0
 85204  1  0
 86205  1  0
 86206  1  0
 87207  1  0
 87208  1  0
 88209  1  0
 88210  1  0
 89211  1  0
 89212  1  0
 89213  1  0
M  END


  Mrv0541 02241202342D          

 89 91  0  0  1  0            999 V2000
    6.2105  -13.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378  -12.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879  -13.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151  -12.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650  -11.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0378  -12.1632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7877  -11.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650  -10.9981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1923  -10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423  -10.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697  -10.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8470   -9.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1515   -9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -9.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -9.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197  -10.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687  -11.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463  -10.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124  -12.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129  -10.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986  -12.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283   -7.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -7.8923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3408   -8.6105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7596   -9.3212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5845   -9.3140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9908   -8.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5720   -7.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680   -8.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158   -8.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455   -7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705   -7.2650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3818   -7.9801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2068   -7.9816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6205   -7.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2093   -6.5527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3843   -6.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6230   -5.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -7.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180   -8.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343   -6.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0519   -5.8236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7708   -6.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4809   -5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1997   -6.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097   -5.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6286   -6.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3387   -5.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575   -6.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7675   -5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4864   -6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1965   -5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9153   -6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6253   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3442   -6.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0541   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7731   -6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7796   -7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0431   -4.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4831   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1904   -5.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4761   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7615   -5.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0472   -4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3325   -5.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6183   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9036   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1894   -4.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4747   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7603   -4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0457   -5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3315   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6168   -5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9025   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1879   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4736   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7589   -5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0446   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3300   -5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6157   -4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9010   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1867   -4.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4721   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7578   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7582   -3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9051   -4.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  1  0  0  0
  8 20  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 23 22  1  1  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 25 26  1  0  0  0  0
 25 20  1  1  0  0  0
 26 27  1  0  0  0  0
 26 30  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 34 33  1  1  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 29  1  6  0  0  0
 36 37  1  0  0  0  0
 36 42  1  1  0  0  0
 37 38  1  0  0  0  0
 37 41  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 46 61  1  1  0  0  0
 45 62  1  6  0  0  0
 63 60  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 62  1  0  0  0  0
 87 88  2  0  0  0  0
 89 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011925

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(=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](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)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(76)68-47(48(73)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h47-52,54-64,69-71,73-75,77-81H,4-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/t47-,48+,49-,50+,51+,52+,54+,55+,56-,57+,58+,59+,60+,61?,62-,63+,64-,66-/m0/s1

> <INCHI_KEY>
VEMCOKFNMSMLOP-OKAPLKECSA-N

> <FORMULA>
C66H124N2O21

> <MOLECULAR_WEIGHT>
1281.6916

> <EXACT_MASS>
1280.86965904

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
152.3021146611067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
9.128582087333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.867964923722

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647826459593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5170531529252926

> <JCHEM_POLAR_SURFACE_AREA>
373.40999999999997

> <JCHEM_REFRACTIVITY>
331.31999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-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

$$$$

HMDB0011925
     RDKit          3D
Ganglioside GM3 (d18:0/25:0)
213215  0  0  0  0  0  0  0  0999 V2000
   -1.2802    2.6724   -7.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.8490   -6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    1.7507   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.0689   -5.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.7376   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    3.8570   -4.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    4.6178   -3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.6508   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    4.2945   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    5.2167   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    5.7599    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    6.4275    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    7.5573    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    8.0777    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    9.1736    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    9.1014    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    8.2109    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.7516    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    6.1719   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    4.6479   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.9601   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    2.4707   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.7646   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.2746   -2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -0.1627   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.6464   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -1.4640   -1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.8587   -1.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0782   -3.2614   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -3.9281   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -5.2025   -2.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8014   -5.3197   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -5.7071   -2.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4271   -4.6349   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.9214   -2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -6.2808   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3049   -7.0106   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -6.9975    0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4250   -8.1996    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -8.4587    2.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995   -9.1570    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324  -10.3736    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -7.3222    3.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1284   -7.0296    2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -6.0407    2.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2927   -4.9430    3.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.2512    4.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011   -3.9039    3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -3.1173    4.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -4.3646    2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -5.1844    5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.0247    6.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3055   -5.1023    5.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.6163    6.9820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7230   -3.6133    7.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -3.4145    9.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -3.4120   10.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -3.2404    9.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -2.6469    5.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.4240    6.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2020   -0.8850    7.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.6761    6.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4356   -2.1956    4.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.3741    6.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6415    6.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.1537    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -5.9874    1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0595   -4.7401    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -7.2757   -1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0178   -8.1855   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -6.3370   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3158   -7.0308   -1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.4034   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3656   -2.0090    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -1.5968   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0196    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.2570    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.6921    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.7819   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.0596   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.5125   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    2.7383   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    4.2097   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    4.5006   -4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    5.9853   -4.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    6.7002   -4.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    6.2982   -6.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    6.5251   -7.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    6.1275   -8.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    2.0397   -8.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.9156   -7.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    3.5343   -7.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.1876   -5.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.8057   -6.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    1.0842   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.2374   -6.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    3.5694   -4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    3.7209   -6.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.9460   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    2.2172   -5.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    4.6207   -5.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    3.4717   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    5.3399   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    5.1357   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    3.1796   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    2.8081   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    4.8105   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.4934   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    4.7053   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    6.0183   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    6.3726   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    4.8621    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    5.6597    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    6.8794    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    8.3080    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    7.2501   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    7.2085    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    8.4638    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    9.6176    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   10.0399    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   10.1450    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    8.8621   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    8.5661    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.4826    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    6.2896    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    6.3733    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    6.5030   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    6.5310   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    4.4012    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    4.3229    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    4.3019   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953    4.2977   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.1081   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.1982   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    2.1687   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663    1.9710   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -0.1762   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -0.0376   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -2.1299   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.2369   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.8279   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.4637   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.1958   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -6.5629   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -4.5399   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -3.6438   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -4.1812   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -5.5883   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -6.5083    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -9.2016    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -8.5315    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -9.4143    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626  -10.7376    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -7.4921    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -7.0250    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -6.3815    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -4.7642    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -6.1903    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.8253    5.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -5.7698    7.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -4.8140    6.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -3.3720    7.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7583    7.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -3.1185    9.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.7087   10.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -4.3982   10.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.2568    5.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.6550    5.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.2551    8.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.3978    6.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.7452    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.0376    7.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.4313    5.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    0.1413    6.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -6.2759    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -4.2343    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -7.7356   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -7.8434    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -5.8993   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -7.2898   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.2934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.9590    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.0910   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -2.6515   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.0688    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.5426    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -2.3508    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.7962    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.2429   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.9467    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.2887    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.2100   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.6653   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.5289   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.9665   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    3.0352   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.3352   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    2.2353   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    4.7967   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    4.5721   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.9320   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    4.1445   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    6.4025   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    6.1545   -5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    7.7947   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    6.5010   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    6.9540   -6.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.2581   -6.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    5.9460   -7.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    7.6312   -7.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    6.8852   -8.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    5.9560   -9.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    5.1737   -8.2855 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  1  0
 15 16  1  0
 16 17  1  0
 17 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
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 54 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 59 66  1  0
 45 67  1  0
 67 68  1  0
 36 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 28 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 71 31  1  0
 67 38  1  0
 66 47  1  0
  1 90  1  0
  1 91  1  0
  1 92  1  0
  2 93  1  0
  2 94  1  0
  3 95  1  0
  3 96  1  0
  4 97  1  0
  4 98  1  0
  5 99  1  0
  5100  1  0
  6101  1  0
  6102  1  0
  7103  1  0
  7104  1  0
  8105  1  0
  8106  1  0
  9107  1  0
  9108  1  0
 10109  1  0
 10110  1  0
 11111  1  0
 11112  1  0
 12113  1  0
 12114  1  0
 13115  1  0
 13116  1  0
 14117  1  0
 14118  1  0
 15119  1  0
 15120  1  0
 16121  1  0
 16122  1  0
 17123  1  0
 17124  1  0
 18125  1  0
 18126  1  0
 19127  1  0
 19128  1  0
 20129  1  0
 20130  1  0
 21131  1  0
 21132  1  0
 22133  1  0
 22134  1  0
 23135  1  0
 23136  1  0
 24137  1  0
 24138  1  0
 27139  1  0
 28140  1  6
 29141  1  0
 29142  1  0
 31143  1  6
 33144  1  6
 34145  1  0
 34146  1  0
 35147  1  0
 36148  1  1
 38149  1  1
 40150  1  1
 41151  1  0
 41152  1  0
 42153  1  0
 43154  1  1
 44155  1  0
 45156  1  6
 50157  1  0
 51158  1  0
 51159  1  0
 52160  1  1
 53161  1  0
 54162  1  1
 55163  1  0
 57164  1  0
 57165  1  0
 57166  1  0
 59167  1  0
 60168  1  6
 61169  1  0
 62170  1  1
 63171  1  0
 64172  1  0
 64173  1  0
 65174  1  0
 67175  1  1
 68176  1  0
 69177  1  6
 70178  1  0
 71179  1  1
 72180  1  0
 73181  1  1
 74182  1  0
 75183  1  0
 75184  1  0
 76185  1  0
 76186  1  0
 77187  1  0
 77188  1  0
 78189  1  0
 78190  1  0
 79191  1  0
 79192  1  0
 80193  1  0
 80194  1  0
 81195  1  0
 81196  1  0
 82197  1  0
 82198  1  0
 83199  1  0
 83200  1  0
 84201  1  0
 84202  1  0
 85203  1  0
 85204  1  0
 86205  1  0
 86206  1  0
 87207  1  0
 87208  1  0
 88209  1  0
 88210  1  0
 89211  1  0
 89212  1  0
 89213  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.593 -24.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.337 -23.988   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.937 -24.630   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.482 -22.455   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.881 -21.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.137 -22.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.537 -22.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.681 -20.530   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.426 -19.638   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.026 -20.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.770 -19.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.914 -17.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.616 -16.933   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.169 -17.597   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.232 -17.076   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.370 -20.030   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.182 -21.025   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.073 -19.769   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.823 -22.425   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.517 -18.796   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.064 -23.982   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.546 -13.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.328 -14.732   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.569 -16.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.351 -17.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.891 -17.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.649 -16.046   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.868 -14.719   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.474 -16.229   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.799 -18.557   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.029 -16.086   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.571 -13.569   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.938 -13.559   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.478 -13.561   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.246 -14.896   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.786 -14.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.558 -13.567   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.791 -12.232   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.251 -12.229   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      23.563 -10.899   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.098 -13.569   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      23.554 -16.234   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      18.171 -12.223   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      24.905 -11.655   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.230 -10.871   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.572 -11.627   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.898 -10.842   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.239 -11.598   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.565 -10.814   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.907 -11.569   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.232 -10.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.574 -11.541   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.899 -10.757   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.241 -11.512   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.567 -10.728   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.909 -11.484   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      42.234 -10.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.576 -11.455   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.901 -10.671   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      46.243 -11.427   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      27.589 -13.167   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      26.214  -9.331   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      47.568 -10.643   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      58.222  -9.346   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      56.889  -8.576   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      55.555  -9.345   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      54.221  -8.575   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      52.887  -9.344   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      51.554  -8.573   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      50.220  -9.343   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      48.887  -8.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      47.553  -9.341   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      46.219  -8.571   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      44.885  -9.340   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      43.552  -8.569   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      42.218  -9.339   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      40.885  -8.568   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      39.551  -9.337   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      38.217  -8.567   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      36.883  -9.336   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      35.550  -8.565   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      34.216  -9.335   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.883  -8.564   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      31.549  -9.334   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      30.215  -8.563   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      28.881  -9.332   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      27.548  -8.561   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      27.549  -7.021   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      59.556  -8.577   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17   20                                             
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   25                                                       
CONECT   21    6                                                            
CONECT   22   23   32                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   20                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   23   27                                                       
CONECT   29   27   35                                                       
CONECT   30   26                                                            
CONECT   31   24                                                            
CONECT   32   22                                                            
CONECT   33   34   43                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   29                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   44                                                       
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   33                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   62                                                  
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   63                                                       
CONECT   61   46                                                            
CONECT   62   45   87                                                       
CONECT   63   60                                                            
CONECT   64   65   89                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   62   88                                                  
CONECT   88   87                                                            
CONECT   89   64                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

COMPND    HMDB0011925
HETATM    1  C1  UNL     1      -1.280   2.672  -7.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.083   1.849  -6.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.301   1.751  -5.873  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.939   3.069  -5.465  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.321   2.738  -4.994  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.155   3.857  -4.503  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.610   4.618  -3.332  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.329   3.651  -2.225  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.861   4.295  -0.938  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.698   5.217  -1.167  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.210   5.760   0.125  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.180   6.427   1.001  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.991   7.557   0.445  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.791   8.078   1.650  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.696   9.174   1.415  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.915   9.101   0.584  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.001   8.211   1.020  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.937   6.752   0.980  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.948   6.172  -0.438  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.928   4.648  -0.275  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.150   3.960  -1.596  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.097   2.471  -1.461  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.459   1.765  -2.760  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.332   0.275  -2.612  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.947  -0.163  -2.376  1.00  0.00           C  
HETATM   26  O1  UNL     1       4.015   0.646  -2.574  1.00  0.00           O  
HETATM   27  N1  UNL     1       4.617  -1.464  -1.934  1.00  0.00           N  
HETATM   28  C26 UNL     1       3.212  -1.859  -1.735  1.00  0.00           C  
HETATM   29  C27 UNL     1       3.078  -3.261  -2.076  1.00  0.00           C  
HETATM   30  O2  UNL     1       1.902  -3.928  -1.868  1.00  0.00           O  
HETATM   31  C28 UNL     1       1.908  -5.203  -2.475  1.00  0.00           C  
HETATM   32  O3  UNL     1       0.801  -5.320  -3.223  1.00  0.00           O  
HETATM   33  C29 UNL     1      -0.385  -5.707  -2.608  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.427  -4.635  -2.792  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.654  -4.921  -2.254  1.00  0.00           O  
HETATM   36  C31 UNL     1      -0.250  -6.281  -1.267  1.00  0.00           C  
HETATM   37  O5  UNL     1      -1.305  -7.011  -0.789  1.00  0.00           O  
HETATM   38  C32 UNL     1      -1.379  -6.998   0.595  1.00  0.00           C  
HETATM   39  O6  UNL     1      -1.425  -8.200   1.215  1.00  0.00           O  
HETATM   40  C33 UNL     1      -2.350  -8.459   2.164  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.599  -9.157   1.641  1.00  0.00           C  
HETATM   42  O7  UNL     1      -3.232 -10.374   1.071  1.00  0.00           O  
HETATM   43  C35 UNL     1      -2.772  -7.322   3.062  1.00  0.00           C  
HETATM   44  O8  UNL     1      -4.128  -7.030   2.809  1.00  0.00           O  
HETATM   45  C36 UNL     1      -2.024  -6.041   2.676  1.00  0.00           C  
HETATM   46  O9  UNL     1      -2.293  -4.943   3.346  1.00  0.00           O  
HETATM   47  C37 UNL     1      -1.413  -4.251   4.112  1.00  0.00           C  
HETATM   48  C38 UNL     1      -0.101  -3.904   3.523  1.00  0.00           C  
HETATM   49  O10 UNL     1       0.682  -3.117   4.159  1.00  0.00           O  
HETATM   50  O11 UNL     1       0.362  -4.365   2.332  1.00  0.00           O  
HETATM   51  C39 UNL     1      -1.037  -5.184   5.283  1.00  0.00           C  
HETATM   52  C40 UNL     1      -2.029  -5.025   6.381  1.00  0.00           C  
HETATM   53  O12 UNL     1      -3.306  -5.102   5.832  1.00  0.00           O  
HETATM   54  C41 UNL     1      -1.904  -3.616   6.982  1.00  0.00           C  
HETATM   55  N2  UNL     1      -0.723  -3.613   7.801  1.00  0.00           N  
HETATM   56  C42 UNL     1      -0.745  -3.414   9.220  1.00  0.00           C  
HETATM   57  C43 UNL     1       0.487  -3.412  10.032  1.00  0.00           C  
HETATM   58  O13 UNL     1      -1.850  -3.240   9.767  1.00  0.00           O  
HETATM   59  C44 UNL     1      -1.679  -2.647   5.830  1.00  0.00           C  
HETATM   60  C45 UNL     1      -2.531  -1.424   6.131  1.00  0.00           C  
HETATM   61  O14 UNL     1      -2.202  -0.885   7.372  1.00  0.00           O  
HETATM   62  C46 UNL     1      -3.998  -1.676   6.079  1.00  0.00           C  
HETATM   63  O15 UNL     1      -4.436  -2.196   4.861  1.00  0.00           O  
HETATM   64  C47 UNL     1      -4.698  -0.374   6.393  1.00  0.00           C  
HETATM   65  O16 UNL     1      -6.075  -0.641   6.460  1.00  0.00           O  
HETATM   66  O17 UNL     1      -2.055  -3.154   4.638  1.00  0.00           O  
HETATM   67  C48 UNL     1      -2.357  -5.987   1.156  1.00  0.00           C  
HETATM   68  O18 UNL     1      -2.059  -4.740   0.707  1.00  0.00           O  
HETATM   69  C49 UNL     1       0.981  -7.276  -1.446  1.00  0.00           C  
HETATM   70  O19 UNL     1       1.018  -8.185  -0.445  1.00  0.00           O  
HETATM   71  C50 UNL     1       2.166  -6.337  -1.511  1.00  0.00           C  
HETATM   72  O20 UNL     1       3.316  -7.031  -1.836  1.00  0.00           O  
HETATM   73  C51 UNL     1       2.677  -1.403  -0.434  1.00  0.00           C  
HETATM   74  O21 UNL     1       3.366  -2.009   0.608  1.00  0.00           O  
HETATM   75  C52 UNL     1       1.210  -1.597  -0.282  1.00  0.00           C  
HETATM   76  C53 UNL     1       0.701  -1.020   1.047  1.00  0.00           C  
HETATM   77  C54 UNL     1      -0.775  -1.257   1.171  1.00  0.00           C  
HETATM   78  C55 UNL     1      -1.621  -0.692   0.084  1.00  0.00           C  
HETATM   79  C56 UNL     1      -1.596   0.782  -0.112  1.00  0.00           C  
HETATM   80  C57 UNL     1      -2.572   1.060  -1.273  1.00  0.00           C  
HETATM   81  C58 UNL     1      -2.688   2.512  -1.591  1.00  0.00           C  
HETATM   82  C59 UNL     1      -3.672   2.738  -2.735  1.00  0.00           C  
HETATM   83  C60 UNL     1      -3.816   4.210  -3.035  1.00  0.00           C  
HETATM   84  C61 UNL     1      -4.771   4.501  -4.155  1.00  0.00           C  
HETATM   85  C62 UNL     1      -4.923   5.985  -4.383  1.00  0.00           C  
HETATM   86  C63 UNL     1      -3.678   6.700  -4.734  1.00  0.00           C  
HETATM   87  C64 UNL     1      -3.007   6.298  -6.006  1.00  0.00           C  
HETATM   88  C65 UNL     1      -3.909   6.525  -7.212  1.00  0.00           C  
HETATM   89  C66 UNL     1      -3.146   6.128  -8.447  1.00  0.00           C  
HETATM   90  H1  UNL     1      -1.054   2.040  -8.524  1.00  0.00           H  
HETATM   91  H2  UNL     1      -2.370   2.916  -7.728  1.00  0.00           H  
HETATM   92  H3  UNL     1      -0.617   3.534  -7.605  1.00  0.00           H  
HETATM   93  H4  UNL     1      -1.821   2.188  -5.614  1.00  0.00           H  
HETATM   94  H5  UNL     1      -1.413   0.806  -6.641  1.00  0.00           H  
HETATM   95  H6  UNL     1       0.288   1.084  -4.978  1.00  0.00           H  
HETATM   96  H7  UNL     1       0.928   1.237  -6.638  1.00  0.00           H  
HETATM   97  H8  UNL     1       0.311   3.569  -4.702  1.00  0.00           H  
HETATM   98  H9  UNL     1       0.983   3.721  -6.355  1.00  0.00           H  
HETATM   99  H10 UNL     1       2.226   1.946  -4.220  1.00  0.00           H  
HETATM  100  H11 UNL     1       2.823   2.217  -5.863  1.00  0.00           H  
HETATM  101  H12 UNL     1       3.322   4.621  -5.318  1.00  0.00           H  
HETATM  102  H13 UNL     1       4.149   3.472  -4.220  1.00  0.00           H  
HETATM  103  H14 UNL     1       3.377   5.340  -2.999  1.00  0.00           H  
HETATM  104  H15 UNL     1       1.657   5.136  -3.602  1.00  0.00           H  
HETATM  105  H16 UNL     1       3.325   3.180  -1.978  1.00  0.00           H  
HETATM  106  H17 UNL     1       1.670   2.808  -2.517  1.00  0.00           H  
HETATM  107  H18 UNL     1       2.685   4.811  -0.427  1.00  0.00           H  
HETATM  108  H19 UNL     1       1.513   3.493  -0.254  1.00  0.00           H  
HETATM  109  H20 UNL     1      -0.142   4.705  -1.673  1.00  0.00           H  
HETATM  110  H21 UNL     1       1.009   6.018  -1.886  1.00  0.00           H  
HETATM  111  H22 UNL     1      -0.737   6.373  -0.000  1.00  0.00           H  
HETATM  112  H23 UNL     1      -0.182   4.862   0.712  1.00  0.00           H  
HETATM  113  H24 UNL     1       1.811   5.660   1.510  1.00  0.00           H  
HETATM  114  H25 UNL     1       0.591   6.879   1.857  1.00  0.00           H  
HETATM  115  H26 UNL     1       1.341   8.308   0.010  1.00  0.00           H  
HETATM  116  H27 UNL     1       2.744   7.250  -0.286  1.00  0.00           H  
HETATM  117  H28 UNL     1       3.168   7.209   2.245  1.00  0.00           H  
HETATM  118  H29 UNL     1       1.958   8.464   2.350  1.00  0.00           H  
HETATM  119  H30 UNL     1       3.950   9.618   2.446  1.00  0.00           H  
HETATM  120  H31 UNL     1       3.057  10.040   0.981  1.00  0.00           H  
HETATM  121  H32 UNL     1       5.373  10.145   0.495  1.00  0.00           H  
HETATM  122  H33 UNL     1       4.695   8.862  -0.492  1.00  0.00           H  
HETATM  123  H34 UNL     1       6.996   8.566   0.582  1.00  0.00           H  
HETATM  124  H35 UNL     1       6.181   8.483   2.131  1.00  0.00           H  
HETATM  125  H36 UNL     1       5.181   6.290   1.603  1.00  0.00           H  
HETATM  126  H37 UNL     1       6.926   6.373   1.423  1.00  0.00           H  
HETATM  127  H38 UNL     1       4.988   6.503  -0.902  1.00  0.00           H  
HETATM  128  H39 UNL     1       6.786   6.531  -1.034  1.00  0.00           H  
HETATM  129  H40 UNL     1       4.959   4.401   0.179  1.00  0.00           H  
HETATM  130  H41 UNL     1       6.716   4.323   0.440  1.00  0.00           H  
HETATM  131  H42 UNL     1       7.136   4.302  -2.024  1.00  0.00           H  
HETATM  132  H43 UNL     1       5.395   4.298  -2.329  1.00  0.00           H  
HETATM  133  H44 UNL     1       5.185   2.108  -0.994  1.00  0.00           H  
HETATM  134  H45 UNL     1       6.923   2.198  -0.731  1.00  0.00           H  
HETATM  135  H46 UNL     1       5.995   2.169  -3.648  1.00  0.00           H  
HETATM  136  H47 UNL     1       7.566   1.971  -2.879  1.00  0.00           H  
HETATM  137  H48 UNL     1       6.774  -0.176  -3.548  1.00  0.00           H  
HETATM  138  H49 UNL     1       7.031  -0.038  -1.804  1.00  0.00           H  
HETATM  139  H50 UNL     1       5.397  -2.130  -1.757  1.00  0.00           H  
HETATM  140  H51 UNL     1       2.673  -1.237  -2.557  1.00  0.00           H  
HETATM  141  H52 UNL     1       3.887  -3.828  -1.487  1.00  0.00           H  
HETATM  142  H53 UNL     1       3.424  -3.464  -3.156  1.00  0.00           H  
HETATM  143  H54 UNL     1       2.818  -5.196  -3.109  1.00  0.00           H  
HETATM  144  H55 UNL     1      -0.756  -6.563  -3.278  1.00  0.00           H  
HETATM  145  H56 UNL     1      -1.592  -4.540  -3.906  1.00  0.00           H  
HETATM  146  H57 UNL     1      -1.084  -3.644  -2.446  1.00  0.00           H  
HETATM  147  H58 UNL     1      -3.262  -4.181  -2.504  1.00  0.00           H  
HETATM  148  H59 UNL     1       0.152  -5.588  -0.488  1.00  0.00           H  
HETATM  149  H60 UNL     1      -0.379  -6.508   0.899  1.00  0.00           H  
HETATM  150  H61 UNL     1      -1.886  -9.202   2.878  1.00  0.00           H  
HETATM  151  H62 UNL     1      -4.189  -8.532   0.942  1.00  0.00           H  
HETATM  152  H63 UNL     1      -4.288  -9.414   2.480  1.00  0.00           H  
HETATM  153  H64 UNL     1      -3.963 -10.738   0.508  1.00  0.00           H  
HETATM  154  H65 UNL     1      -2.659  -7.492   4.125  1.00  0.00           H  
HETATM  155  H66 UNL     1      -4.675  -7.025   3.632  1.00  0.00           H  
HETATM  156  H67 UNL     1      -0.944  -6.381   2.715  1.00  0.00           H  
HETATM  157  H68 UNL     1       1.266  -4.764   2.126  1.00  0.00           H  
HETATM  158  H69 UNL     1      -0.988  -6.190   4.897  1.00  0.00           H  
HETATM  159  H70 UNL     1      -0.041  -4.825   5.666  1.00  0.00           H  
HETATM  160  H71 UNL     1      -1.958  -5.770   7.172  1.00  0.00           H  
HETATM  161  H72 UNL     1      -3.971  -4.814   6.514  1.00  0.00           H  
HETATM  162  H73 UNL     1      -2.771  -3.372   7.578  1.00  0.00           H  
HETATM  163  H74 UNL     1       0.229  -3.758   7.372  1.00  0.00           H  
HETATM  164  H75 UNL     1       1.346  -3.118   9.381  1.00  0.00           H  
HETATM  165  H76 UNL     1       0.400  -2.709  10.894  1.00  0.00           H  
HETATM  166  H77 UNL     1       0.750  -4.398  10.441  1.00  0.00           H  
HETATM  167  H78 UNL     1      -0.622  -2.257   5.868  1.00  0.00           H  
HETATM  168  H79 UNL     1      -2.298  -0.655   5.353  1.00  0.00           H  
HETATM  169  H80 UNL     1      -2.772  -1.255   8.092  1.00  0.00           H  
HETATM  170  H81 UNL     1      -4.373  -2.398   6.847  1.00  0.00           H  
HETATM  171  H82 UNL     1      -3.987  -1.745   4.104  1.00  0.00           H  
HETATM  172  H83 UNL     1      -4.404  -0.038   7.417  1.00  0.00           H  
HETATM  173  H84 UNL     1      -4.482   0.431   5.695  1.00  0.00           H  
HETATM  174  H85 UNL     1      -6.560   0.141   6.847  1.00  0.00           H  
HETATM  175  H86 UNL     1      -3.406  -6.276   0.980  1.00  0.00           H  
HETATM  176  H87 UNL     1      -2.870  -4.234   0.402  1.00  0.00           H  
HETATM  177  H88 UNL     1       0.821  -7.736  -2.414  1.00  0.00           H  
HETATM  178  H89 UNL     1       1.526  -7.843   0.335  1.00  0.00           H  
HETATM  179  H90 UNL     1       2.295  -5.899  -0.506  1.00  0.00           H  
HETATM  180  H91 UNL     1       3.844  -7.290  -1.030  1.00  0.00           H  
HETATM  181  H92 UNL     1       2.922  -0.293  -0.301  1.00  0.00           H  
HETATM  182  H93 UNL     1       3.567  -2.959   0.420  1.00  0.00           H  
HETATM  183  H94 UNL     1       0.677  -1.091  -1.132  1.00  0.00           H  
HETATM  184  H95 UNL     1       0.884  -2.652  -0.262  1.00  0.00           H  
HETATM  185  H96 UNL     1       0.874   0.069   1.078  1.00  0.00           H  
HETATM  186  H97 UNL     1       1.276  -1.543   1.842  1.00  0.00           H  
HETATM  187  H98 UNL     1      -0.965  -2.351   1.184  1.00  0.00           H  
HETATM  188  H99 UNL     1      -1.073  -0.796   2.146  1.00  0.00           H  
HETATM  189  HA0 UNL     1      -1.479  -1.243  -0.879  1.00  0.00           H  
HETATM  190  HA1 UNL     1      -2.691  -0.947   0.369  1.00  0.00           H  
HETATM  191  HA2 UNL     1      -2.051   1.289   0.773  1.00  0.00           H  
HETATM  192  HA3 UNL     1      -0.614   1.210  -0.322  1.00  0.00           H  
HETATM  193  HA4 UNL     1      -3.577   0.665  -1.016  1.00  0.00           H  
HETATM  194  HA5 UNL     1      -2.248   0.529  -2.178  1.00  0.00           H  
HETATM  195  HA6 UNL     1      -1.720   2.967  -1.879  1.00  0.00           H  
HETATM  196  HA7 UNL     1      -3.101   3.035  -0.702  1.00  0.00           H  
HETATM  197  HA8 UNL     1      -4.676   2.335  -2.519  1.00  0.00           H  
HETATM  198  HA9 UNL     1      -3.283   2.235  -3.638  1.00  0.00           H  
HETATM  199  HB0 UNL     1      -4.114   4.797  -2.147  1.00  0.00           H  
HETATM  200  HB1 UNL     1      -2.795   4.572  -3.304  1.00  0.00           H  
HETATM  201  HB2 UNL     1      -4.523   3.932  -5.046  1.00  0.00           H  
HETATM  202  HB3 UNL     1      -5.773   4.144  -3.808  1.00  0.00           H  
HETATM  203  HB4 UNL     1      -5.290   6.403  -3.411  1.00  0.00           H  
HETATM  204  HB5 UNL     1      -5.760   6.154  -5.095  1.00  0.00           H  
HETATM  205  HB6 UNL     1      -3.874   7.795  -4.685  1.00  0.00           H  
HETATM  206  HB7 UNL     1      -2.933   6.501  -3.907  1.00  0.00           H  
HETATM  207  HB8 UNL     1      -2.127   6.954  -6.151  1.00  0.00           H  
HETATM  208  HB9 UNL     1      -2.664   5.258  -6.013  1.00  0.00           H  
HETATM  209  HC0 UNL     1      -4.835   5.946  -7.180  1.00  0.00           H  
HETATM  210  HC1 UNL     1      -4.108   7.631  -7.319  1.00  0.00           H  
HETATM  211  HC2 UNL     1      -2.381   6.885  -8.733  1.00  0.00           H  
HETATM  212  HC3 UNL     1      -3.845   5.956  -9.314  1.00  0.00           H  
HETATM  213  HC4 UNL     1      -2.618   5.174  -8.285  1.00  0.00           H  
CONECT    1    2   90   91   92
CONECT    2    3   93   94
CONECT    3    4   95   96
CONECT    4    5   97   98
CONECT    5    6   99  100
CONECT    6    7  101  102
CONECT    7    8  103  104
CONECT    8    9  105  106
CONECT    9   10  107  108
CONECT   10   11  109  110
CONECT   11   12  111  112
CONECT   12   13  113  114
CONECT   13   14  115  116
CONECT   14   15  117  118
CONECT   15   16  119  120
CONECT   16   17  121  122
CONECT   17   18  123  124
CONECT   18   19  125  126
CONECT   19   20  127  128
CONECT   20   21  129  130
CONECT   21   22  131  132
CONECT   22   23  133  134
CONECT   23   24  135  136
CONECT   24   25  137  138
CONECT   25   26   26   27
CONECT   27   28  139
CONECT   28   29   73  140
CONECT   29   30  141  142
CONECT   30   31
CONECT   31   32   71  143
CONECT   32   33
CONECT   33   34   36  144
CONECT   34   35  145  146
CONECT   35  147
CONECT   36   37   69  148
CONECT   37   38
CONECT   38   39   67  149
CONECT   39   40
CONECT   40   41   43  150
CONECT   41   42  151  152
CONECT   42  153
CONECT   43   44   45  154
CONECT   44  155
CONECT   45   46   67  156
CONECT   46   47
CONECT   47   48   51   66
CONECT   48   49   49   50
CONECT   50  157
CONECT   51   52  158  159
CONECT   52   53   54  160
CONECT   53  161
CONECT   54   55   59  162
CONECT   55   56  163
CONECT   56   57   58   58
CONECT   57  164  165  166
CONECT   59   60   66  167
CONECT   60   61   62  168
CONECT   61  169
CONECT   62   63   64  170
CONECT   63  171
CONECT   64   65  172  173
CONECT   65  174
CONECT   67   68  175
CONECT   68  176
CONECT   69   70   71  177
CONECT   70  178
CONECT   71   72  179
CONECT   72  180
CONECT   73   74   75  181
CONECT   74  182
CONECT   75   76  183  184
CONECT   76   77  185  186
CONECT   77   78  187  188
CONECT   78   79  189  190
CONECT   79   80  191  192
CONECT   80   81  193  194
CONECT   81   82  195  196
CONECT   82   83  197  198
CONECT   83   84  199  200
CONECT   84   85  201  202
CONECT   85   86  203  204
CONECT   86   87  205  206
CONECT   87   88  207  208
CONECT   88   89  209  210
CONECT   89  211  212  213
END

HMDB0011925
     RDKit          3D
Ganglioside GM3 (d18:0/25:0)
213215  0  0  0  0  0  0  0  0999 V2000
   -1.2802    2.6724   -7.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.8490   -6.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    1.7507   -5.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    3.0689   -5.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    2.7376   -4.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    3.8570   -4.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    4.6178   -3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.6508   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    4.2945   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    5.2167   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    5.7599    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    6.4275    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    7.5573    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    8.0777    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    9.1736    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    9.1014    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    8.2109    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.7516    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    6.1719   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    4.6479   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.9601   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    2.4707   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.7646   -2.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.2746   -2.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -0.1627   -2.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    0.6464   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -1.4640   -1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.8587   -1.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0782   -3.2614   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -3.9281   -1.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -5.2025   -2.4748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8014   -5.3197   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -5.7071   -2.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4271   -4.6349   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -4.9214   -2.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -6.2808   -1.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3049   -7.0106   -0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -6.9975    0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4250   -8.1996    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -8.4587    2.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5995   -9.1570    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324  -10.3736    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -7.3222    3.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1284   -7.0296    2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -6.0407    2.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2927   -4.9430    3.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -4.2512    4.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011   -3.9039    3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -3.1173    4.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -4.3646    2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -5.1844    5.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -5.0247    6.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3055   -5.1023    5.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.6163    6.9820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7230   -3.6133    7.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -3.4145    9.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -3.4120   10.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -3.2404    9.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -2.6469    5.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.4240    6.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2020   -0.8850    7.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -1.6761    6.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4356   -2.1956    4.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.3741    6.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6415    6.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -3.1537    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -5.9874    1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0595   -4.7401    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -7.2757   -1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0178   -8.1855   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -6.3370   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3158   -7.0308   -1.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -1.4034   -0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3656   -2.0090    0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -1.5968   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0196    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.2570    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -0.6921    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.7819   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.0596   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    2.5125   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    2.7383   -2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    4.2097   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    4.5006   -4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9235    5.9853   -4.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    6.7002   -4.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    6.2982   -6.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089    6.5251   -7.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    6.1275   -8.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    2.0397   -8.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    2.9156   -7.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    3.5343   -7.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    2.1876   -5.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.8057   -6.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    1.0842   -4.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.2374   -6.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    3.5694   -4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    3.7209   -6.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    1.9460   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    2.2172   -5.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    4.6207   -5.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    3.4717   -4.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773    5.3399   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    5.1357   -3.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    3.1796   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    2.8081   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    4.8105   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    3.4934   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    4.7053   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    6.0183   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    6.3726   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    4.8621    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    5.6597    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    6.8794    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    8.3080    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    7.2501   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    7.2085    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    8.4638    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    9.6176    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   10.0399    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   10.1450    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    8.8621   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    8.5661    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.4826    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    6.2896    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    6.3733    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    6.5030   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861    6.5310   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    4.4012    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    4.3229    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    4.3019   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953    4.2977   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.1081   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.1982   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    2.1687   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663    1.9710   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -0.1762   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -0.0376   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -2.1299   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.2369   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.8279   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.4637   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -5.1958   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -6.5629   -3.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -4.5399   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -3.6438   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -4.1812   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519   -5.5883   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -6.5083    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -9.2016    2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -8.5315    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -9.4143    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626  -10.7376    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -7.4921    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -7.0250    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -6.3815    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -4.7642    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -6.1903    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -4.8253    5.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -5.7698    7.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -4.8140    6.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -3.3720    7.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7583    7.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -3.1185    9.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.7087   10.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -4.3982   10.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.2568    5.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -0.6550    5.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.2551    8.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.3978    6.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.7452    4.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.0376    7.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    0.4313    5.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    0.1413    6.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -6.2759    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   -4.2343    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -7.7356   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -7.8434    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -5.8993   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -7.2898   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.2934   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.9590    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.0910   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -2.6515   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.0688    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.5426    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -2.3508    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.7962    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -1.2429   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -0.9467    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.2887    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.2100   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.6653   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.5289   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.9665   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    3.0352   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.3352   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    2.2353   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    4.7967   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947    4.5721   -3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.9320   -5.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    4.1445   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    6.4025   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    6.1545   -5.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744    7.7947   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    6.5010   -3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    6.9540   -6.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    5.2581   -6.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    5.9460   -7.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    7.6312   -7.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    6.8852   -8.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    5.9560   -9.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    5.1737   -8.2855 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  1  0
 15 16  1  0
 16 17  1  0
 17 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
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  2  0
 54 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 59 66  1  0
 45 67  1  0
 67 68  1  0
 36 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 28 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 71 31  1  0
 67 38  1  0
 66 47  1  0
  1 90  1  0
  1 91  1  0
  1 92  1  0
  2 93  1  0
  2 94  1  0
  3 95  1  0
  3 96  1  0
  4 97  1  0
  4 98  1  0
  5 99  1  0
  5100  1  0
  6101  1  0
  6102  1  0
  7103  1  0
  7104  1  0
  8105  1  0
  8106  1  0
  9107  1  0
  9108  1  0
 10109  1  0
 10110  1  0
 11111  1  0
 11112  1  0
 12113  1  0
 12114  1  0
 13115  1  0
 13116  1  0
 14117  1  0
 14118  1  0
 15119  1  0
 15120  1  0
 16121  1  0
 16122  1  0
 17123  1  0
 17124  1  0
 18125  1  0
 18126  1  0
 19127  1  0
 19128  1  0
 20129  1  0
 20130  1  0
 21131  1  0
 21132  1  0
 22133  1  0
 22134  1  0
 23135  1  0
 23136  1  0
 24137  1  0
 24138  1  0
 27139  1  0
 28140  1  6
 29141  1  0
 29142  1  0
 31143  1  6
 33144  1  6
 34145  1  0
 34146  1  0
 35147  1  0
 36148  1  1
 38149  1  1
 40150  1  1
 41151  1  0
 41152  1  0
 42153  1  0
 43154  1  1
 44155  1  0
 45156  1  6
 50157  1  0
 51158  1  0
 51159  1  0
 52160  1  1
 53161  1  0
 54162  1  1
 55163  1  0
 57164  1  0
 57165  1  0
 57166  1  0
 59167  1  0
 60168  1  6
 61169  1  0
 62170  1  1
 63171  1  0
 64172  1  0
 64173  1  0
 65174  1  0
 67175  1  1
 68176  1  0
 69177  1  6
 70178  1  0
 71179  1  1
 72180  1  0
 73181  1  1
 74182  1  0
 75183  1  0
 75184  1  0
 76185  1  0
 76186  1  0
 77187  1  0
 77188  1  0
 78189  1  0
 78190  1  0
 79191  1  0
 79192  1  0
 80193  1  0
 80194  1  0
 81195  1  0
 81196  1  0
 82197  1  0
 82198  1  0
 83199  1  0
 83200  1  0
 84201  1  0
 84202  1  0
 85203  1  0
 85204  1  0
 86205  1  0
 86206  1  0
 87207  1  0
 87208  1  0
 88209  1  0
 88210  1  0
 89211  1  0
 89212  1  0
 89213  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₆₆H₁₂₄N₂O₂₁

Average Molecular Weight

1281.6916

Monoisotopic Molecular Weight

1280.86965904

IUPAC Name

(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-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

CCCCCCCCCCCCCCCCCCCCCCCCC(=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](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)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C66H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(76)68-47(48(73)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h47-52,54-64,69-71,73-75,77-81H,4-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/t47-,48+,49-,50+,51+,52+,54+,55+,56-,57+,58+,59+,60+,61?,62-,63+,64-,66-/m0/s1

InChI Key

VEMCOKFNMSMLOP-OKAPLKECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	5.18	ALOGPS
logP	9.13	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	373.41 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	331.32 m³·mol⁻¹	ChemAxon
Polarizability	152.3 Å³	ChemAxon
Number of Rings	3	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]+	341.004	30932474
DeepCCS	[M-H]-	339.35	30932474
DeepCCS	[M-2H]-	373.384	30932474
DeepCCS	[M+Na]+	347.161	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 GM3 (d18:0/25:0) 10V, Positive-QTOF	splash10-01qa-2190506021-ce0c72534d23ce45097a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:0/25:0) 20V, Positive-QTOF	splash10-03k9-2341904080-162c8531ecc3fcbeb8aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:0/25:0) 40V, Positive-QTOF	splash10-053r-9240303000-623b05393c63ace28a2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:0/25:0) 10V, Negative-QTOF	splash10-004r-5190000010-00d68ab8165a1afb4c76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:0/25:0) 20V, Negative-QTOF	splash10-0560-2090200010-35e8589f4ff23acd2e3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GM3 (d18:0/25:0) 40V, Negative-QTOF	splash10-055o-9531245041-c7b911426fd12a2cef5a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

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

FDB028594

KNApSAcK ID

Not Available

Chemspider ID

35032240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481201

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

2. 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

3. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

4. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Enzyme Details

8. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Enzyme Details

9. T-cell surface glycoprotein CD1e, membrane-associated

General function:: Involved in immune response
Specific function:: T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:: CD1E
Uniprot ID:: P15812
Molecular weight:: 43626.1

Enzyme Details

10. Epididymal secretory protein E1

General function:: Involved in cholesterol binding
Specific function:: May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
Gene Name:: NPC2
Uniprot ID:: P61916
Molecular weight:: 16570.1

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GM3 (d18:0/25:0) (HMDB0011925)

MOL for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

3D MOL for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

3D SDF for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

3D-SDF for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

PDB for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

3D PDB for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

SMILES for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

INCHI for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

Structure for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

3D Structure for HMDB0011925 (Ganglioside GM3 (d18:0/25:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes