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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:17:05 UTC

Update Date

2021-09-24 09:17:05 UTC

HMDB ID

HMDB0304372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glc2Man9GlcNAc2

Description

N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Based on a literature review very few articles have been published on N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid.

Structure

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


  Mrv1533007131517142D          

215227  0  0  1  0            999 V2000
    5.1073  -21.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5343  -21.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1447  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724  -16.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000  -18.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -18.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -19.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3909  -10.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0304372
     RDKit          3D
Glc2Man9GlcNAc2
286298  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533007131517142D          

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 71206  1  6  0  0  0
 72207  1  6  0  0  0
 73208  1  6  0  0  0
 74209  1  6  0  0  0
 75210  1  6  0  0  0
 76211  1  6  0  0  0
 77212  1  6  0  0  0
 78213  1  1  0  0  0
 79214  1  6  0  0  0
 80215  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304372

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1

> <INCHI_KEY>
WOMWJXMMBBXOSE-RRGLVIGNSA-N

> <FORMULA>
C81H136N2O67

> <MOLECULAR_WEIGHT>
2209.926

> <EXACT_MASS>
2208.729631927

> <JCHEM_ACCEPTOR_COUNT>
68

> <JCHEM_ATOM_COUNT>
286

> <JCHEM_AVERAGE_POLARIZABILITY>
201.46983356787337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
42

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-23.465636146333335

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.527737537948768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.33438342010695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753

> <JCHEM_POLAR_SURFACE_AREA>
1101.640000000001

> <JCHEM_REFRACTIVITY>
444.46179999999924

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304372
     RDKit          3D
Glc2Man9GlcNAc2
286298  0  0  0  0  0  0  0  0999 V2000
   -5.9511    5.2525   -6.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    5.7902   -5.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    6.8876   -5.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    5.2243   -4.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    5.7374   -3.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9332    6.2928   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    6.7605   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    6.3328   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    5.3615   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    4.5688   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351    5.3315   -3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548    5.8117   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837    7.1782   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081    7.5457   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    7.8827   -0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0069    9.3079   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002   10.0053    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5571    9.3918    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   11.3893    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3716    7.4572    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1385    7.1276    1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    7.2237   -1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    6.7476   -1.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7628    7.8477   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    9.0222   -1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    5.4591   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    4.6500   -1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    3.6359   -1.5078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8541    2.5657   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.0065   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5781    2.7605    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    2.0384    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.0929    2.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4150   -0.1870    2.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.7026    3.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111   -2.0111    4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -3.1881    3.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.2319    4.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6647   -4.5757    5.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -5.5762    6.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6737   -5.2516    7.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -5.2655    7.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -5.6571    6.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632   -6.7201    7.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -5.9326    5.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4470   -5.1812    5.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -5.4708    4.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5734   -5.5860    2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -6.6941    2.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -6.4979    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -7.6763    0.6071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0027   -8.5445    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -9.7144    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -8.4965    0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8765   -8.5442   -1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -8.1552    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1451   -9.2967    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -7.6013    1.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4379   -8.5908    2.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4279    4.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783   -1.2704    5.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.9977    5.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0664    1.6221    5.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    1.9388    6.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9047    3.3371    6.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.6451    8.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8702    3.9474    8.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    5.0207    7.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.5274    9.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9596    3.1196   10.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.7797    8.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0281    0.5166    9.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    1.6602    7.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0562    0.5133    7.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.7809    6.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4162    0.2240    5.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -0.6858    5.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5486   -1.2382    3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -0.1336    3.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645    0.0838    5.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8651   -0.7727    5.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.6498    6.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7249    2.0661    6.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    0.2847    7.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3628    1.0165    8.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7496    4.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2915    2.9920    3.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.8914   -0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034    0.5206   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    2.5028   -2.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0643    2.4475   -3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.9312   -4.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3776    3.1434   -5.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    3.6537   -5.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5537    5.0023   -6.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    4.9711   -7.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.7319   -6.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7719    3.3413   -6.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.4967   -5.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5485    0.6050   -6.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.9615   -5.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.3446   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.1135   -5.8447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7977   -1.5525   -6.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.8794   -7.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0872   -0.6194   -8.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.9737  -10.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.5718   -7.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8796   -3.5492   -8.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -3.3022   -6.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -4.4219   -6.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -2.3634   -5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.2386   -4.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.6016   -3.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5562   -1.8360   -2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.4003   -1.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7170   -1.3875   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.2113   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -3.6410   -0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       9.534 -40.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -40.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -32.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -39.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -33.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -43.890   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.464 -40.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -39.270   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -37.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -44.660   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335 -40.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -40.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -34.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335 -36.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335 -44.660   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337 -35.420   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336 -37.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
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HETATM   62  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000 -35.420   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.003 -34.650   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.668 -46.970   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335 -41.580   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.669 -36.960   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0       6.668 -39.270   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       4.001 -46.970   0.000  0.00  0.00           N+0
HETATM   84  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      14.670 -39.270   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       4.463 -19.712   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      17.338 -33.110   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -5.335 -40.040   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -10.669 -32.340   0.000  0.00  0.00           O+0
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HETATM   92  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
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HETATM   94  O   UNK     0       1.334 -43.890   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       8.002 -41.580   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      10.669 -41.580   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      16.004 -35.420   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      -9.336 -30.030   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -6.668 -37.730   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       9.336 -30.030   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       4.001 -43.890   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       4.001 -37.730   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       8.002 -40.040   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      13.337 -36.960   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -6.668 -28.490   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -6.668 -34.650   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
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HETATM  121  O   UNK     0      -1.334 -28.490   0.000  0.00  0.00           O+0
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HETATM  126  O   UNK     0       4.001 -33.110   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      10.669 -32.340   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       8.002 -46.200   0.000  0.00  0.00           O+0
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HETATM  130  O   UNK     0      12.003 -37.730   0.000  0.00  0.00           O+0
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HETATM  165  H   UNK     0       5.335 -38.500   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      10.669 -38.500   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0       8.002 -20.020   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      14.670 -36.190   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      10.669 -24.640   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      -8.002 -29.260   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      -6.668 -36.190   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0       0.000 -20.020   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0      -2.667 -24.640   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0       8.002 -29.260   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0       0.000 -33.880   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0       5.335 -43.120   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0       2.667 -38.500   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0       1.334 -17.710   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0       8.002 -38.500   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0       6.668 -22.330   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0      13.337 -33.880   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0       9.336 -26.950   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      -6.668 -31.570   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      -5.335 -33.880   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0       4.001 -17.710   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0       9.336 -36.190   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0       8.002 -24.640   0.000  0.00  0.00           H+0
HETATM  189  H   UNK     0       5.335 -29.260   0.000  0.00  0.00           H+0
HETATM  190  H   UNK     0       1.334 -22.330   0.000  0.00  0.00           H+0
HETATM  191  H   UNK     0      -1.334 -26.950   0.000  0.00  0.00           H+0
HETATM  192  H   UNK     0      -1.334 -36.190   0.000  0.00  0.00           H+0
HETATM  193  H   UNK     0       6.668 -45.430   0.000  0.00  0.00           H+0
HETATM  194  H   UNK     0       4.001 -40.810   0.000  0.00  0.00           H+0
HETATM  195  H   UNK     0      -1.334 -22.330   0.000  0.00  0.00           H+0
HETATM  196  H   UNK     0      -4.001 -26.950   0.000  0.00  0.00           H+0
HETATM  197  H   UNK     0       6.668 -31.570   0.000  0.00  0.00           H+0
HETATM  198  H   UNK     0       1.334 -36.190   0.000  0.00  0.00           H+0
HETATM  199  H   UNK     0      12.003 -36.190   0.000  0.00  0.00           H+0
HETATM  200  H   UNK     0       6.668 -26.950   0.000  0.00  0.00           H+0
HETATM  201  H   UNK     0      -5.335 -29.260   0.000  0.00  0.00           H+0
HETATM  202  H   UNK     0      -4.001 -36.190   0.000  0.00  0.00           H+0
HETATM  203  H   UNK     0       5.335 -47.740   0.000  0.00  0.00           H+0
HETATM  204  H   UNK     0       6.668 -40.810   0.000  0.00  0.00           H+0
HETATM  205  H   UNK     0       4.001 -31.570   0.000  0.00  0.00           H+0
HETATM  206  H   UNK     0       2.667 -20.020   0.000  0.00  0.00           H+0
HETATM  207  H   UNK     0       9.899 -35.626   0.000  0.00  0.00           H+0
HETATM  208  H   UNK     0       5.335 -24.640   0.000  0.00  0.00           H+0
HETATM  209  H   UNK     0       0.000 -24.640   0.000  0.00  0.00           H+0
HETATM  210  H   UNK     0      -2.667 -29.260   0.000  0.00  0.00           H+0
HETATM  211  H   UNK     0       0.000 -38.500   0.000  0.00  0.00           H+0
HETATM  212  H   UNK     0      10.669 -33.880   0.000  0.00  0.00           H+0
HETATM  213  H   UNK     0       6.462 -27.720   0.000  0.00  0.00           H+0
HETATM  214  H   UNK     0      -2.667 -33.880   0.000  0.00  0.00           H+0
HETATM  215  H   UNK     0      -4.001 -31.570   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16   84                                                       
CONECT    3   17   85                                                       
CONECT    4   18   86                                                       
CONECT    5   19   87                                                       
CONECT    6   20   88                                                       
CONECT    7   21   89                                                       
CONECT    8   22   90                                                       
CONECT    9   23   91                                                       
CONECT   10   24   92                                                       
CONECT   11   25   93                                                       
CONECT   12   26   94                                                       
CONECT   13   28  126                                                       
CONECT   14   27  127                                                       
CONECT   15    1   82   95                                                  
CONECT   16    2   31  129  151                                             
CONECT   17    3   32  130  152                                             
CONECT   18    4   33  131  153                                             
CONECT   19    5   34  134  154                                             
CONECT   20    6   35  135  155                                             
CONECT   21    7   37  136  156                                             
CONECT   22    8   36  137  157                                             
CONECT   23    9   38  132  158                                             
CONECT   24   10   39  133  159                                             
CONECT   25   11   58  128  160                                             
CONECT   26   12   59  138  161                                             
CONECT   27   14   40  139  162                                             
CONECT   28   13   41  140  163                                             
CONECT   29   42   68   83  164                                             
CONECT   30   43   69   82  165                                             
CONECT   31   16   44   96  166                                             
CONECT   32   17   45   97  167                                             
CONECT   33   18   46   98  168                                             
CONECT   34   19   47   99  169                                             
CONECT   35   20   48  100  170                                             
CONECT   36   22   49  101  171                                             
CONECT   37   21   50  102  172                                             
CONECT   38   23   60  103  173                                             
CONECT   39   24   61  104  174                                             
CONECT   40   27   62  105  175                                             
CONECT   41   28   63  106  176                                             
CONECT   42   29   58  107  177                                             
CONECT   43   30   59  108  178                                             
CONECT   44   31   51  109  179                                             
CONECT   45   32   52  110  180                                             
CONECT   46   33   53  111  181                                             
CONECT   47   34   64  112  182                                             
CONECT   48   35   65  113  183                                             
CONECT   49   36   66  114  184                                             
CONECT   50   37   67  115  185                                             
CONECT   51   44   71  116  186                                             
CONECT   52   45   72  117  187                                             
CONECT   53   46   73  118  188                                             
CONECT   54   62   70  119  189                                             
CONECT   55   60   74  120  190                                             
CONECT   56   61   75  121  191                                             
CONECT   57   63   76  122  192                                             
CONECT   58   25   42  141  193                                             
CONECT   59   26   43  142  194                                             
CONECT   60   38   55  143  195                                             
CONECT   61   39   56  144  196                                             
CONECT   62   40   54  145  197                                             
CONECT   63   41   57  146  198                                             
CONECT   64   47   77  147  199                                             
CONECT   65   48   78  148  200                                             
CONECT   66   49   80  149  201                                             
CONECT   67   50   79  150  202                                             
CONECT   68   29  123  128  203                                             
CONECT   69   30  138  141  204                                             
CONECT   70   54  126  139  205                                             
CONECT   71   51  129  143  206                                             
CONECT   72   52  130  147  207                                             
CONECT   73   53  131  148  208                                             
CONECT   74   55  132  144  209                                             
CONECT   75   56  133  149  210                                             
CONECT   76   57  140  142  211                                             
CONECT   77   64  127  134  212                                             
CONECT   78   65  135  145  213                                             
CONECT   79   67  136  146  214                                             
CONECT   80   66  137  150  215                                             
CONECT   81   83  124  125                                                  
CONECT   82   15   30                                                       
CONECT   83   29   81                                                       
CONECT   84    2                                                            
CONECT   85    3                                                            
CONECT   86    4                                                            
CONECT   87    5                                                            
CONECT   88    6                                                            
CONECT   89    7                                                            
CONECT   90    8                                                            
CONECT   91    9                                                            
CONECT   92   10                                                            
CONECT   93   11                                                            
CONECT   94   12                                                            
CONECT   95   15                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
CONECT  123   68                                                            
CONECT  124   81                                                            
CONECT  125   81                                                            
CONECT  126   13   70                                                       
CONECT  127   14   77                                                       
CONECT  128   25   68                                                       
CONECT  129   16   71                                                       
CONECT  130   17   72                                                       
CONECT  131   18   73                                                       
CONECT  132   23   74                                                       
CONECT  133   24   75                                                       
CONECT  134   19   77                                                       
CONECT  135   20   78                                                       
CONECT  136   21   79                                                       
CONECT  137   22   80                                                       
CONECT  138   26   69                                                       
CONECT  139   27   70                                                       
CONECT  140   28   76                                                       
CONECT  141   58   69                                                       
CONECT  142   59   76                                                       
CONECT  143   60   71                                                       
CONECT  144   61   74                                                       
CONECT  145   62   78                                                       
CONECT  146   63   79                                                       
CONECT  147   64   72                                                       
CONECT  148   65   73                                                       
CONECT  149   66   75                                                       
CONECT  150   67   80                                                       
CONECT  151   16                                                            
CONECT  152   17                                                            
CONECT  153   18                                                            
CONECT  154   19                                                            
CONECT  155   20                                                            
CONECT  156   21                                                            
CONECT  157   22                                                            
CONECT  158   23                                                            
CONECT  159   24                                                            
CONECT  160   25                                                            
CONECT  161   26                                                            
CONECT  162   27                                                            
CONECT  163   28                                                            
CONECT  164   29                                                            
CONECT  165   30                                                            
CONECT  166   31                                                            
CONECT  167   32                                                            
CONECT  168   33                                                            
CONECT  169   34                                                            
CONECT  170   35                                                            
CONECT  171   36                                                            
CONECT  172   37                                                            
CONECT  173   38                                                            
CONECT  174   39                                                            
CONECT  175   40                                                            
CONECT  176   41                                                            
CONECT  177   42                                                            
CONECT  178   43                                                            
CONECT  179   44                                                            
CONECT  180   45                                                            
CONECT  181   46                                                            
CONECT  182   47                                                            
CONECT  183   48                                                            
CONECT  184   49                                                            
CONECT  185   50                                                            
CONECT  186   51                                                            
CONECT  187   52                                                            
CONECT  188   53                                                            
CONECT  189   54                                                            
CONECT  190   55                                                            
CONECT  191   56                                                            
CONECT  192   57                                                            
CONECT  193   58                                                            
CONECT  194   59                                                            
CONECT  195   60                                                            
CONECT  196   61                                                            
CONECT  197   62                                                            
CONECT  198   63                                                            
CONECT  199   64                                                            
CONECT  200   65                                                            
CONECT  201   66                                                            
CONECT  202   67                                                            
CONECT  203   68                                                            
CONECT  204   69                                                            
CONECT  205   70                                                            
CONECT  206   71                                                            
CONECT  207   72                                                            
CONECT  208   73                                                            
CONECT  209   74                                                            
CONECT  210   75                                                            
CONECT  211   76                                                            
CONECT  212   77                                                            
CONECT  213   78                                                            
CONECT  214   79                                                            
CONECT  215   80                                                            
MASTER        0    0    0    0    0    0    0    0  215    0  454    0
END

COMPND    HMDB0304372
HETATM    1  C1  UNL     1      -5.951   5.252  -6.528  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.127   5.790  -5.392  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.336   6.888  -5.648  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.177   5.224  -4.205  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.400   5.737  -3.168  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.933   6.293  -1.921  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.211   6.760  -1.874  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.975   6.333  -0.794  1.00  0.00           C  
HETATM    9  C6  UNL     1      -8.056   5.361  -1.086  1.00  0.00           C  
HETATM   10  C7  UNL     1      -7.879   4.569  -2.381  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.135   5.332  -3.486  1.00  0.00           O  
HETATM   12  O4  UNL     1      -9.355   5.812  -1.064  1.00  0.00           O  
HETATM   13  C8  UNL     1      -9.384   7.178  -1.285  1.00  0.00           C  
HETATM   14  O5  UNL     1     -10.708   7.546  -1.483  1.00  0.00           O  
HETATM   15  C9  UNL     1      -8.804   7.883  -0.060  1.00  0.00           C  
HETATM   16  N2  UNL     1      -9.007   9.308  -0.146  1.00  0.00           N  
HETATM   17  C10 UNL     1      -9.900  10.005   0.716  1.00  0.00           C  
HETATM   18  O6  UNL     1     -10.557   9.392   1.601  1.00  0.00           O  
HETATM   19  O7  UNL     1     -10.028  11.389   0.551  1.00  0.00           O  
HETATM   20  C11 UNL     1      -7.372   7.457   0.147  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.138   7.128   1.479  1.00  0.00           O  
HETATM   22  O9  UNL     1      -3.948   7.224  -1.507  1.00  0.00           O  
HETATM   23  C12 UNL     1      -2.679   6.748  -1.435  1.00  0.00           C  
HETATM   24  C13 UNL     1      -1.763   7.848  -2.024  1.00  0.00           C  
HETATM   25  O10 UNL     1      -1.907   9.022  -1.297  1.00  0.00           O  
HETATM   26  C14 UNL     1      -2.262   5.459  -1.961  1.00  0.00           C  
HETATM   27  O11 UNL     1      -1.611   4.650  -1.078  1.00  0.00           O  
HETATM   28  C15 UNL     1      -0.840   3.636  -1.508  1.00  0.00           C  
HETATM   29  O12 UNL     1      -0.854   2.566  -0.718  1.00  0.00           O  
HETATM   30  C16 UNL     1       0.164   2.006  -0.056  1.00  0.00           C  
HETATM   31  C17 UNL     1       0.578   2.760   1.148  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.501   2.038   1.921  1.00  0.00           O  
HETATM   33  C18 UNL     1       0.917   1.093   2.730  1.00  0.00           C  
HETATM   34  O14 UNL     1       1.415  -0.187   2.740  1.00  0.00           O  
HETATM   35  C19 UNL     1       1.396  -0.703   3.998  1.00  0.00           C  
HETATM   36  C20 UNL     1       1.811  -2.011   4.408  1.00  0.00           C  
HETATM   37  O15 UNL     1       1.221  -3.188   3.964  1.00  0.00           O  
HETATM   38  C21 UNL     1       1.693  -4.232   4.730  1.00  0.00           C  
HETATM   39  O16 UNL     1       0.665  -4.576   5.690  1.00  0.00           O  
HETATM   40  C22 UNL     1       1.166  -5.576   6.496  1.00  0.00           C  
HETATM   41  C23 UNL     1       0.674  -5.252   7.912  1.00  0.00           C  
HETATM   42  O17 UNL     1      -0.742  -5.265   7.895  1.00  0.00           O  
HETATM   43  C24 UNL     1       2.661  -5.657   6.572  1.00  0.00           C  
HETATM   44  O18 UNL     1       2.963  -6.720   7.452  1.00  0.00           O  
HETATM   45  C25 UNL     1       3.305  -5.933   5.207  1.00  0.00           C  
HETATM   46  O19 UNL     1       4.447  -5.181   5.160  1.00  0.00           O  
HETATM   47  C26 UNL     1       2.226  -5.471   4.205  1.00  0.00           C  
HETATM   48  O20 UNL     1       2.573  -5.586   2.925  1.00  0.00           O  
HETATM   49  C27 UNL     1       2.089  -6.694   2.256  1.00  0.00           C  
HETATM   50  O21 UNL     1       1.253  -6.498   1.215  1.00  0.00           O  
HETATM   51  C28 UNL     1       0.823  -7.676   0.607  1.00  0.00           C  
HETATM   52  C29 UNL     1      -0.003  -8.544   1.525  1.00  0.00           C  
HETATM   53  O22 UNL     1      -0.422  -9.714   0.844  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.938  -8.496   0.073  1.00  0.00           C  
HETATM   55  O23 UNL     1       1.876  -8.544  -1.323  1.00  0.00           O  
HETATM   56  C31 UNL     1       3.301  -8.155   0.572  1.00  0.00           C  
HETATM   57  O24 UNL     1       4.145  -9.297   0.554  1.00  0.00           O  
HETATM   58  C32 UNL     1       3.253  -7.601   1.952  1.00  0.00           C  
HETATM   59  O25 UNL     1       3.438  -8.591   2.928  1.00  0.00           O  
HETATM   60  C33 UNL     1      -0.010  -0.428   4.642  1.00  0.00           C  
HETATM   61  O26 UNL     1      -0.078  -1.270   5.741  1.00  0.00           O  
HETATM   62  C34 UNL     1       0.121   0.998   5.127  1.00  0.00           C  
HETATM   63  O27 UNL     1      -1.066   1.622   5.456  1.00  0.00           O  
HETATM   64  C35 UNL     1      -1.111   1.939   6.804  1.00  0.00           C  
HETATM   65  O28 UNL     1      -0.905   3.337   6.927  1.00  0.00           O  
HETATM   66  C36 UNL     1      -0.625   3.645   8.252  1.00  0.00           C  
HETATM   67  C37 UNL     1       0.870   3.947   8.314  1.00  0.00           C  
HETATM   68  O29 UNL     1       1.153   5.021   7.483  1.00  0.00           O  
HETATM   69  C38 UNL     1      -0.875   2.527   9.212  1.00  0.00           C  
HETATM   70  O30 UNL     1      -0.960   3.120  10.494  1.00  0.00           O  
HETATM   71  C39 UNL     1      -2.154   1.780   8.995  1.00  0.00           C  
HETATM   72  O31 UNL     1      -2.028   0.517   9.572  1.00  0.00           O  
HETATM   73  C40 UNL     1      -2.396   1.660   7.501  1.00  0.00           C  
HETATM   74  O32 UNL     1      -3.056   0.513   7.136  1.00  0.00           O  
HETATM   75  C41 UNL     1      -4.317   0.781   6.607  1.00  0.00           C  
HETATM   76  O33 UNL     1      -4.416   0.224   5.356  1.00  0.00           O  
HETATM   77  C42 UNL     1      -5.461  -0.686   5.279  1.00  0.00           C  
HETATM   78  C43 UNL     1      -5.549  -1.238   3.845  1.00  0.00           C  
HETATM   79  O34 UNL     1      -5.809  -0.134   3.041  1.00  0.00           O  
HETATM   80  C44 UNL     1      -6.764   0.084   5.500  1.00  0.00           C  
HETATM   81  O35 UNL     1      -7.865  -0.773   5.345  1.00  0.00           O  
HETATM   82  C45 UNL     1      -6.736   0.650   6.899  1.00  0.00           C  
HETATM   83  O36 UNL     1      -6.725   2.066   6.822  1.00  0.00           O  
HETATM   84  C46 UNL     1      -5.417   0.285   7.559  1.00  0.00           C  
HETATM   85  O37 UNL     1      -5.363   1.017   8.739  1.00  0.00           O  
HETATM   86  C47 UNL     1       0.949   1.750   4.147  1.00  0.00           C  
HETATM   87  O38 UNL     1       0.291   2.992   3.957  1.00  0.00           O  
HETATM   88  C48 UNL     1       1.414   1.891  -0.991  1.00  0.00           C  
HETATM   89  O39 UNL     1       1.603   0.521  -1.159  1.00  0.00           O  
HETATM   90  C49 UNL     1       1.103   2.503  -2.287  1.00  0.00           C  
HETATM   91  O40 UNL     1       2.064   2.448  -3.242  1.00  0.00           O  
HETATM   92  C50 UNL     1       1.509   1.931  -4.435  1.00  0.00           C  
HETATM   93  O41 UNL     1       1.378   3.143  -5.220  1.00  0.00           O  
HETATM   94  C51 UNL     1       2.635   3.654  -5.508  1.00  0.00           C  
HETATM   95  C52 UNL     1       2.554   5.002  -6.184  1.00  0.00           C  
HETATM   96  O42 UNL     1       1.863   4.971  -7.379  1.00  0.00           O  
HETATM   97  C53 UNL     1       3.533   2.732  -6.267  1.00  0.00           C  
HETATM   98  O43 UNL     1       4.772   3.341  -6.457  1.00  0.00           O  
HETATM   99  C54 UNL     1       3.749   1.497  -5.380  1.00  0.00           C  
HETATM  100  O44 UNL     1       4.548   0.605  -6.035  1.00  0.00           O  
HETATM  101  C55 UNL     1       2.317   0.962  -5.186  1.00  0.00           C  
HETATM  102  O45 UNL     1       2.353  -0.345  -4.831  1.00  0.00           O  
HETATM  103  C56 UNL     1       1.716  -1.114  -5.845  1.00  0.00           C  
HETATM  104  O46 UNL     1       2.798  -1.553  -6.713  1.00  0.00           O  
HETATM  105  C57 UNL     1       2.274  -1.879  -7.966  1.00  0.00           C  
HETATM  106  C58 UNL     1       2.087  -0.619  -8.765  1.00  0.00           C  
HETATM  107  O47 UNL     1       1.584  -0.974 -10.050  1.00  0.00           O  
HETATM  108  C59 UNL     1       0.939  -2.572  -7.825  1.00  0.00           C  
HETATM  109  O48 UNL     1       0.880  -3.549  -8.844  1.00  0.00           O  
HETATM  110  C60 UNL     1       0.844  -3.302  -6.523  1.00  0.00           C  
HETATM  111  O49 UNL     1       1.679  -4.422  -6.467  1.00  0.00           O  
HETATM  112  C61 UNL     1       1.093  -2.363  -5.370  1.00  0.00           C  
HETATM  113  O50 UNL     1      -0.114  -2.239  -4.692  1.00  0.00           O  
HETATM  114  C62 UNL     1      -0.019  -2.602  -3.363  1.00  0.00           C  
HETATM  115  O51 UNL     1      -0.556  -1.836  -2.427  1.00  0.00           O  
HETATM  116  C63 UNL     1      -1.468  -2.400  -1.581  1.00  0.00           C  
HETATM  117  C64 UNL     1      -1.717  -1.387  -0.441  1.00  0.00           C  
HETATM  118  O52 UNL     1      -2.201  -0.211  -0.937  1.00  0.00           O  
HETATM  119  C65 UNL     1      -0.965  -3.641  -0.868  1.00  0.00           C  
HETATM  120  O53 UNL     1      -2.054  -4.506  -0.746  1.00  0.00           O  
HETATM  121  C66 UNL     1       0.079  -4.353  -1.705  1.00  0.00           C  
HETATM  122  O54 UNL     1       1.318  -3.700  -1.648  1.00  0.00           O  
HETATM  123  C67 UNL     1       2.390  -4.544  -1.477  1.00  0.00           C  
HETATM  124  O55 UNL     1       3.058  -4.734  -2.707  1.00  0.00           O  
HETATM  125  C68 UNL     1       4.038  -3.808  -2.896  1.00  0.00           C  
HETATM  126  C69 UNL     1       4.678  -3.955  -4.243  1.00  0.00           C  
HETATM  127  O56 UNL     1       5.699  -2.979  -4.361  1.00  0.00           O  
HETATM  128  C70 UNL     1       5.130  -3.955  -1.841  1.00  0.00           C  
HETATM  129  O57 UNL     1       6.153  -3.072  -2.161  1.00  0.00           O  
HETATM  130  C71 UNL     1       4.522  -3.499  -0.519  1.00  0.00           C  
HETATM  131  O58 UNL     1       5.435  -3.727   0.520  1.00  0.00           O  
HETATM  132  C72 UNL     1       5.904  -2.555   1.109  1.00  0.00           C  
HETATM  133  O59 UNL     1       5.551  -2.500   2.425  1.00  0.00           O  
HETATM  134  C73 UNL     1       5.987  -1.409   3.132  1.00  0.00           C  
HETATM  135  C74 UNL     1       5.164  -0.150   2.914  1.00  0.00           C  
HETATM  136  O60 UNL     1       5.741   0.864   3.685  1.00  0.00           O  
HETATM  137  C75 UNL     1       7.450  -1.089   2.972  1.00  0.00           C  
HETATM  138  O61 UNL     1       8.050  -0.876   4.217  1.00  0.00           O  
HETATM  139  C76 UNL     1       8.094  -2.227   2.243  1.00  0.00           C  
HETATM  140  O62 UNL     1       9.453  -2.011   2.010  1.00  0.00           O  
HETATM  141  C77 UNL     1       7.363  -2.336   0.896  1.00  0.00           C  
HETATM  142  O63 UNL     1       8.016  -3.347   0.207  1.00  0.00           O  
HETATM  143  C78 UNL     1       3.218  -4.210  -0.320  1.00  0.00           C  
HETATM  144  O64 UNL     1       2.478  -3.391   0.585  1.00  0.00           O  
HETATM  145  C79 UNL     1      -0.398  -4.071  -3.162  1.00  0.00           C  
HETATM  146  O65 UNL     1      -1.744  -4.310  -3.191  1.00  0.00           O  
HETATM  147  C80 UNL     1       0.581   3.929  -2.002  1.00  0.00           C  
HETATM  148  O66 UNL     1       1.339   4.559  -1.131  1.00  0.00           O  
HETATM  149  C81 UNL     1      -3.405   4.647  -2.650  1.00  0.00           C  
HETATM  150  O67 UNL     1      -2.947   3.963  -3.736  1.00  0.00           O  
HETATM  151  H1  UNL     1      -6.866   5.872  -6.613  1.00  0.00           H  
HETATM  152  H2  UNL     1      -5.367   5.423  -7.479  1.00  0.00           H  
HETATM  153  H3  UNL     1      -6.166   4.178  -6.404  1.00  0.00           H  
HETATM  154  H4  UNL     1      -3.344   6.878  -5.575  1.00  0.00           H  
HETATM  155  H5  UNL     1      -3.636   6.495  -3.626  1.00  0.00           H  
HETATM  156  H6  UNL     1      -4.868   5.524  -1.079  1.00  0.00           H  
HETATM  157  H7  UNL     1      -6.215   5.731  -0.173  1.00  0.00           H  
HETATM  158  H8  UNL     1      -8.052   4.525  -0.294  1.00  0.00           H  
HETATM  159  H9  UNL     1      -6.856   4.146  -2.427  1.00  0.00           H  
HETATM  160  H10 UNL     1      -8.541   3.652  -2.326  1.00  0.00           H  
HETATM  161  H11 UNL     1      -8.001   4.724  -4.292  1.00  0.00           H  
HETATM  162  H12 UNL     1      -8.808   7.511  -2.159  1.00  0.00           H  
HETATM  163  H13 UNL     1     -11.267   6.769  -1.720  1.00  0.00           H  
HETATM  164  H14 UNL     1      -9.395   7.506   0.796  1.00  0.00           H  
HETATM  165  H15 UNL     1      -8.488   9.902  -0.866  1.00  0.00           H  
HETATM  166  H16 UNL     1      -9.192  11.882   0.210  1.00  0.00           H  
HETATM  167  H17 UNL     1      -6.727   8.320  -0.095  1.00  0.00           H  
HETATM  168  H18 UNL     1      -6.277   6.645   1.547  1.00  0.00           H  
HETATM  169  H19 UNL     1      -2.414   6.836  -0.308  1.00  0.00           H  
HETATM  170  H20 UNL     1      -0.708   7.503  -1.869  1.00  0.00           H  
HETATM  171  H21 UNL     1      -1.914   7.995  -3.083  1.00  0.00           H  
HETATM  172  H22 UNL     1      -2.837   9.382  -1.348  1.00  0.00           H  
HETATM  173  H23 UNL     1      -1.582   5.523  -2.873  1.00  0.00           H  
HETATM  174  H24 UNL     1      -1.256   3.342  -2.593  1.00  0.00           H  
HETATM  175  H25 UNL     1      -0.131   0.976   0.294  1.00  0.00           H  
HETATM  176  H26 UNL     1       0.990   3.749   1.032  1.00  0.00           H  
HETATM  177  H27 UNL     1      -0.388   2.859   1.765  1.00  0.00           H  
HETATM  178  H28 UNL     1      -0.168   1.063   2.517  1.00  0.00           H  
HETATM  179  H29 UNL     1       2.066   0.027   4.601  1.00  0.00           H  
HETATM  180  H30 UNL     1       2.963  -2.135   4.352  1.00  0.00           H  
HETATM  181  H31 UNL     1       1.681  -2.075   5.546  1.00  0.00           H  
HETATM  182  H32 UNL     1       2.485  -3.767   5.418  1.00  0.00           H  
HETATM  183  H33 UNL     1       0.758  -6.590   6.227  1.00  0.00           H  
HETATM  184  H34 UNL     1       1.011  -4.213   8.115  1.00  0.00           H  
HETATM  185  H35 UNL     1       1.097  -5.929   8.655  1.00  0.00           H  
HETATM  186  H36 UNL     1      -1.029  -6.050   7.333  1.00  0.00           H  
HETATM  187  H37 UNL     1       3.094  -4.761   7.060  1.00  0.00           H  
HETATM  188  H38 UNL     1       3.035  -7.530   6.879  1.00  0.00           H  
HETATM  189  H39 UNL     1       3.438  -7.028   5.160  1.00  0.00           H  
HETATM  190  H40 UNL     1       4.569  -4.595   5.956  1.00  0.00           H  
HETATM  191  H41 UNL     1       1.450  -6.316   4.380  1.00  0.00           H  
HETATM  192  H42 UNL     1       1.492  -7.268   3.049  1.00  0.00           H  
HETATM  193  H43 UNL     1       0.170  -7.379  -0.231  1.00  0.00           H  
HETATM  194  H44 UNL     1      -0.922  -8.069   1.905  1.00  0.00           H  
HETATM  195  H45 UNL     1       0.628  -8.961   2.366  1.00  0.00           H  
HETATM  196  H46 UNL     1      -0.992 -10.194   1.505  1.00  0.00           H  
HETATM  197  H47 UNL     1       1.763  -9.576   0.381  1.00  0.00           H  
HETATM  198  H48 UNL     1       1.076  -8.018  -1.590  1.00  0.00           H  
HETATM  199  H49 UNL     1       3.782  -7.463  -0.142  1.00  0.00           H  
HETATM  200  H50 UNL     1       4.662  -9.353  -0.287  1.00  0.00           H  
HETATM  201  H51 UNL     1       4.191  -6.960   2.054  1.00  0.00           H  
HETATM  202  H52 UNL     1       4.390  -8.815   2.996  1.00  0.00           H  
HETATM  203  H53 UNL     1      -0.782  -0.586   3.890  1.00  0.00           H  
HETATM  204  H54 UNL     1      -0.109  -0.797   6.594  1.00  0.00           H  
HETATM  205  H55 UNL     1       0.768   0.900   6.066  1.00  0.00           H  
HETATM  206  H56 UNL     1      -0.192   1.501   7.293  1.00  0.00           H  
HETATM  207  H57 UNL     1      -1.193   4.522   8.593  1.00  0.00           H  
HETATM  208  H58 UNL     1       1.443   3.075   7.978  1.00  0.00           H  
HETATM  209  H59 UNL     1       1.169   4.225   9.358  1.00  0.00           H  
HETATM  210  H60 UNL     1       2.113   5.229   7.449  1.00  0.00           H  
HETATM  211  H61 UNL     1      -0.006   1.823   9.289  1.00  0.00           H  
HETATM  212  H62 UNL     1      -0.072   3.099  10.940  1.00  0.00           H  
HETATM  213  H63 UNL     1      -3.029   2.266   9.439  1.00  0.00           H  
HETATM  214  H64 UNL     1      -2.125   0.584  10.559  1.00  0.00           H  
HETATM  215  H65 UNL     1      -3.085   2.526   7.226  1.00  0.00           H  
HETATM  216  H66 UNL     1      -4.458   1.885   6.602  1.00  0.00           H  
HETATM  217  H67 UNL     1      -5.331  -1.528   5.954  1.00  0.00           H  
HETATM  218  H68 UNL     1      -6.363  -1.975   3.842  1.00  0.00           H  
HETATM  219  H69 UNL     1      -4.579  -1.691   3.618  1.00  0.00           H  
HETATM  220  H70 UNL     1      -5.414  -0.297   2.165  1.00  0.00           H  
HETATM  221  H71 UNL     1      -6.769   0.873   4.730  1.00  0.00           H  
HETATM  222  H72 UNL     1      -8.664  -0.239   5.494  1.00  0.00           H  
HETATM  223  H73 UNL     1      -7.576   0.312   7.510  1.00  0.00           H  
HETATM  224  H74 UNL     1      -6.321   2.337   5.955  1.00  0.00           H  
HETATM  225  H75 UNL     1      -5.298  -0.762   7.806  1.00  0.00           H  
HETATM  226  H76 UNL     1      -5.605   1.987   8.573  1.00  0.00           H  
HETATM  227  H77 UNL     1       1.983   1.969   4.435  1.00  0.00           H  
HETATM  228  H78 UNL     1      -0.671   2.898   4.138  1.00  0.00           H  
HETATM  229  H79 UNL     1       2.228   2.402  -0.493  1.00  0.00           H  
HETATM  230  H80 UNL     1       1.776   0.314  -2.135  1.00  0.00           H  
HETATM  231  H81 UNL     1       0.141   1.991  -2.717  1.00  0.00           H  
HETATM  232  H82 UNL     1       0.476   1.622  -4.309  1.00  0.00           H  
HETATM  233  H83 UNL     1       3.101   3.846  -4.511  1.00  0.00           H  
HETATM  234  H84 UNL     1       2.223   5.756  -5.459  1.00  0.00           H  
HETATM  235  H85 UNL     1       3.625   5.275  -6.453  1.00  0.00           H  
HETATM  236  H86 UNL     1       0.984   5.416  -7.245  1.00  0.00           H  
HETATM  237  H87 UNL     1       3.116   2.403  -7.241  1.00  0.00           H  
HETATM  238  H88 UNL     1       5.196   3.084  -7.329  1.00  0.00           H  
HETATM  239  H89 UNL     1       4.164   1.892  -4.424  1.00  0.00           H  
HETATM  240  H90 UNL     1       4.572   0.834  -6.998  1.00  0.00           H  
HETATM  241  H91 UNL     1       1.888   0.983  -6.260  1.00  0.00           H  
HETATM  242  H92 UNL     1       1.147  -0.451  -6.500  1.00  0.00           H  
HETATM  243  H93 UNL     1       2.984  -2.506  -8.549  1.00  0.00           H  
HETATM  244  H94 UNL     1       3.016  -0.050  -8.919  1.00  0.00           H  
HETATM  245  H95 UNL     1       1.280   0.033  -8.342  1.00  0.00           H  
HETATM  246  H96 UNL     1       1.813  -1.908 -10.207  1.00  0.00           H  
HETATM  247  H97 UNL     1       0.136  -1.855  -7.996  1.00  0.00           H  
HETATM  248  H98 UNL     1      -0.066  -3.899  -8.902  1.00  0.00           H  
HETATM  249  H99 UNL     1      -0.213  -3.703  -6.392  1.00  0.00           H  
HETATM  250  HA0 UNL     1       1.201  -5.248  -6.191  1.00  0.00           H  
HETATM  251  HA1 UNL     1       1.869  -2.824  -4.681  1.00  0.00           H  
HETATM  252  HA2 UNL     1       1.129  -2.648  -3.208  1.00  0.00           H  
HETATM  253  HA3 UNL     1      -2.461  -2.575  -2.000  1.00  0.00           H  
HETATM  254  HA4 UNL     1      -2.368  -1.852   0.333  1.00  0.00           H  
HETATM  255  HA5 UNL     1      -0.727  -1.244   0.014  1.00  0.00           H  
HETATM  256  HA6 UNL     1      -2.866   0.164  -0.307  1.00  0.00           H  
HETATM  257  HA7 UNL     1      -0.622  -3.440   0.169  1.00  0.00           H  
HETATM  258  HA8 UNL     1      -2.182  -4.828   0.175  1.00  0.00           H  
HETATM  259  HA9 UNL     1       0.122  -5.430  -1.577  1.00  0.00           H  
HETATM  260  HB0 UNL     1       1.919  -5.572  -1.322  1.00  0.00           H  
HETATM  261  HB1 UNL     1       3.669  -2.753  -2.797  1.00  0.00           H  
HETATM  262  HB2 UNL     1       3.972  -3.882  -5.082  1.00  0.00           H  
HETATM  263  HB3 UNL     1       5.198  -4.938  -4.332  1.00  0.00           H  
HETATM  264  HB4 UNL     1       6.460  -3.370  -4.849  1.00  0.00           H  
HETATM  265  HB5 UNL     1       5.527  -4.956  -1.731  1.00  0.00           H  
HETATM  266  HB6 UNL     1       5.894  -2.130  -1.943  1.00  0.00           H  
HETATM  267  HB7 UNL     1       4.367  -2.414  -0.567  1.00  0.00           H  
HETATM  268  HB8 UNL     1       5.379  -1.721   0.555  1.00  0.00           H  
HETATM  269  HB9 UNL     1       5.858  -1.667   4.219  1.00  0.00           H  
HETATM  270  HC0 UNL     1       5.125   0.168   1.878  1.00  0.00           H  
HETATM  271  HC1 UNL     1       4.133  -0.305   3.319  1.00  0.00           H  
HETATM  272  HC2 UNL     1       5.256   0.967   4.546  1.00  0.00           H  
HETATM  273  HC3 UNL     1       7.564  -0.170   2.351  1.00  0.00           H  
HETATM  274  HC4 UNL     1       8.581  -1.702   4.437  1.00  0.00           H  
HETATM  275  HC5 UNL     1       7.915  -3.162   2.793  1.00  0.00           H  
HETATM  276  HC6 UNL     1       9.960  -2.615   2.604  1.00  0.00           H  
HETATM  277  HC7 UNL     1       7.562  -1.371   0.332  1.00  0.00           H  
HETATM  278  HC8 UNL     1       7.436  -4.113  -0.007  1.00  0.00           H  
HETATM  279  HC9 UNL     1       3.475  -5.133   0.277  1.00  0.00           H  
HETATM  280  HD0 UNL     1       1.635  -3.881   0.731  1.00  0.00           H  
HETATM  281  HD1 UNL     1       0.212  -4.721  -3.796  1.00  0.00           H  
HETATM  282  HD2 UNL     1      -2.058  -4.921  -3.911  1.00  0.00           H  
HETATM  283  HD3 UNL     1       0.537   4.482  -2.990  1.00  0.00           H  
HETATM  284  HD4 UNL     1       2.305   4.348  -1.103  1.00  0.00           H  
HETATM  285  HD5 UNL     1      -3.923   4.074  -1.908  1.00  0.00           H  
HETATM  286  HD6 UNL     1      -2.391   4.531  -4.331  1.00  0.00           H  
CONECT    1    2  151  152  153
CONECT    2    3    4    4
CONECT    3  154
CONECT    4    5
CONECT    5    6  149  155
CONECT    6    7   22  156
CONECT    7    8
CONECT    8    9   20  157
CONECT    9   10   12  158
CONECT   10   11  159  160
CONECT   11  161
CONECT   12   13
CONECT   13   14   15  162
CONECT   14  163
CONECT   15   16   20  164
CONECT   16   17  165
CONECT   17   18   18   19
CONECT   19  166
CONECT   20   21  167
CONECT   21  168
CONECT   22   23
CONECT   23   24   26  169
CONECT   24   25  170  171
CONECT   25  172
CONECT   26   27  149  173
CONECT   27   28
CONECT   28   29  147  174
CONECT   29   30
CONECT   30   31   88  175
CONECT   31   32  176  177
CONECT   32   33
CONECT   33   34   86  178
CONECT   34   35
CONECT   35   36   60  179
CONECT   36   37  180  181
CONECT   37   38
CONECT   38   39   47  182
CONECT   39   40
CONECT   40   41   43  183
CONECT   41   42  184  185
CONECT   42  186
CONECT   43   44   45  187
CONECT   44  188
CONECT   45   46   47  189
CONECT   46  190
CONECT   47   48  191
CONECT   48   49
CONECT   49   50   58  192
CONECT   50   51
CONECT   51   52   54  193
CONECT   52   53  194  195
CONECT   53  196
CONECT   54   55   56  197
CONECT   55  198
CONECT   56   57   58  199
CONECT   57  200
CONECT   58   59  201
CONECT   59  202
CONECT   60   61   62  203
CONECT   61  204
CONECT   62   63   86  205
CONECT   63   64
CONECT   64   65   73  206
CONECT   65   66
CONECT   66   67   69  207
CONECT   67   68  208  209
CONECT   68  210
CONECT   69   70   71  211
CONECT   70  212
CONECT   71   72   73  213
CONECT   72  214
CONECT   73   74  215
CONECT   74   75
CONECT   75   76   84  216
CONECT   76   77
CONECT   77   78   80  217
CONECT   78   79  218  219
CONECT   79  220
CONECT   80   81   82  221
CONECT   81  222
CONECT   82   83   84  223
CONECT   83  224
CONECT   84   85  225
CONECT   85  226
CONECT   86   87  227
CONECT   87  228
CONECT   88   89   90  229
CONECT   89  230
CONECT   90   91  147  231
CONECT   91   92
CONECT   92   93  101  232
CONECT   93   94
CONECT   94   95   97  233
CONECT   95   96  234  235
CONECT   96  236
CONECT   97   98   99  237
CONECT   98  238
CONECT   99  100  101  239
CONECT  100  240
CONECT  101  102  241
CONECT  102  103
CONECT  103  104  112  242
CONECT  104  105
CONECT  105  106  108  243
CONECT  106  107  244  245
CONECT  107  246
CONECT  108  109  110  247
CONECT  109  248
CONECT  110  111  112  249
CONECT  111  250
CONECT  112  113  251
CONECT  113  114
CONECT  114  115  145  252
CONECT  115  116
CONECT  116  117  119  253
CONECT  117  118  254  255
CONECT  118  256
CONECT  119  120  121  257
CONECT  120  258
CONECT  121  122  145  259
CONECT  122  123
CONECT  123  124  143  260
CONECT  124  125
CONECT  125  126  128  261
CONECT  126  127  262  263
CONECT  127  264
CONECT  128  129  130  265
CONECT  129  266
CONECT  130  131  143  267
CONECT  131  132
CONECT  132  133  141  268
CONECT  133  134
CONECT  134  135  137  269
CONECT  135  136  270  271
CONECT  136  272
CONECT  137  138  139  273
CONECT  138  274
CONECT  139  140  141  275
CONECT  140  276
CONECT  141  142  277
CONECT  142  278
CONECT  143  144  279
CONECT  144  280
CONECT  145  146  281
CONECT  146  282
CONECT  147  148  283
CONECT  148  284
CONECT  149  150  285
CONECT  150  286
END

HMDB0304372
     RDKit          3D
Glc2Man9GlcNAc2
286298  0  0  0  0  0  0  0  0999 V2000
   -5.9511    5.2525   -6.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    5.7902   -5.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    6.8876   -5.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    5.2243   -4.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    5.7374   -3.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9332    6.2928   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113    6.7605   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    6.3328   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0562    5.3615   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    4.5688   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1351    5.3315   -3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548    5.8117   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3837    7.1782   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081    7.5457   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8040    7.8827   -0.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0069    9.3079   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002   10.0053    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5571    9.3918    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0284   11.3893    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3716    7.4572    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1385    7.1276    1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    7.2237   -1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    6.7476   -1.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7628    7.8477   -2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    9.0222   -1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    5.4591   -1.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    4.6500   -1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    3.6359   -1.5078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8541    2.5657   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    2.0065   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5781    2.7605    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    2.0384    1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.0929    2.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4150   -0.1870    2.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.7026    3.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111   -2.0111    4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -3.1881    3.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -4.2319    4.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6647   -4.5757    5.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -5.5762    6.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6737   -5.2516    7.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -5.2655    7.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -5.6571    6.5721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632   -6.7201    7.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -5.9326    5.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4470   -5.1812    5.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -5.4708    4.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5734   -5.5860    2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -6.6941    2.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -6.4979    1.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -7.6763    0.6071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0027   -8.5445    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -9.7144    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -8.4965    0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8765   -8.5442   -1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -8.1552    0.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1451   -9.2967    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -7.6013    1.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4379   -8.5908    2.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.4279    4.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783   -1.2704    5.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.9977    5.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0664    1.6221    5.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    1.9388    6.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9047    3.3371    6.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.6451    8.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8702    3.9474    8.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    5.0207    7.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.5274    9.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9596    3.1196   10.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.7797    8.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0281    0.5166    9.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    1.6602    7.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0562    0.5133    7.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.7809    6.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4162    0.2240    5.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -0.6858    5.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5486   -1.2382    3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -0.1336    3.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7645    0.0838    5.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8651   -0.7727    5.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.6498    6.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7249    2.0661    6.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    0.2847    7.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3628    1.0165    8.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.7496    4.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2915    2.9920    3.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.8914   -0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034    0.5206   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    2.5028   -2.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0643    2.4475   -3.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.9312   -4.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3776    3.1434   -5.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    3.6537   -5.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5537    5.0023   -6.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    4.9711   -7.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    2.7319   -6.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7719    3.3413   -6.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.4967   -5.3800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5485    0.6050   -6.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.9615   -5.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -0.3446   -4.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.1135   -5.8447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7977   -1.5525   -6.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -1.8794   -7.9660 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0872   -0.6194   -8.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.9737  -10.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.5718   -7.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8796   -3.5492   -8.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -3.3022   -6.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -4.4219   -6.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -2.3634   -5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.2386   -4.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.6016   -3.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5562   -1.8360   -2.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.4003   -1.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7170   -1.3875   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -0.2113   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -3.6410   -0.8684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0539   -4.5062   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -4.3526   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -3.6998   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -4.5438   -1.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0578   -4.7339   -2.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -3.8077   -2.8959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6784   -3.9553   -4.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -2.9793   -4.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -3.9546   -1.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1533   -3.0718   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -3.4985   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4352   -3.7272    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9041   -2.5550    1.1092 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5511   -2.4995    2.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -1.4090    3.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1644   -0.1503    2.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    0.8643    3.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -1.0887    2.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0499   -0.8759    4.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943   -2.2268    2.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4525   -2.0110    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -2.3357    0.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0164   -3.3469    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -4.2104   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4775   -3.3906    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -4.0712   -3.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -4.3100   -3.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    3.9289   -2.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3394    4.5590   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    4.6469   -2.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9466    3.9629   -3.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    5.8720   -6.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
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137273  1  6
138274  1  0
139275  1  1
140276  1  0
141277  1  6
142278  1  0
143279  1  1
144280  1  0
145281  1  0
146282  1  0
147283  1  6
148284  1  0
149285  1  1
150286  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value

Source

Generator

Chemical Formula

C₈₁H₁₃₆N₂O₆₇

Average Molecular Weight

2209.926

Monoisotopic Molecular Weight

2208.729631927

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O

InChI Identifier

InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1

InChI Key

WOMWJXMMBBXOSE-RRGLVIGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polysaccharides

Sub Class

Not Available

Direct Parent

Polysaccharides

Alternative Parents

Substituents

Polysaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
Carbamic acid
Carbamic acid derivative
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carbonic acid derivative
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304372)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-1.4	ALOGPS
logP	-23	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	68	ChemAxon
Hydrogen Donor Count	42	ChemAxon
Polar Surface Area	1101.64 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	444.46 m³·mol⁻¹	ChemAxon
Polarizability	201.47 Å³	ChemAxon
Number of Rings	13	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	25.8304 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2401.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	384.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	337.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	932.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	990.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1613.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1836.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	338.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	4211.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	706.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	817.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1303.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	533.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1453.1 seconds	40023050

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 - Glc2Man9GlcNAc2 10V, Positive-QTOF	splash10-05mo-4951200323-847435b26717c97bf7db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glc2Man9GlcNAc2 20V, Positive-QTOF	splash10-0a4i-3690101140-019d2a111b1d9784bcf2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glc2Man9GlcNAc2 40V, Positive-QTOF	splash10-0a4r-9520000002-d39370e95d32f553cbd3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glc2Man9GlcNAc2 10V, Negative-QTOF	splash10-0a4i-0940300000-3422f57e30820cae9581	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glc2Man9GlcNAc2 20V, Negative-QTOF	splash10-06r2-2900000000-e1c86cdee3ba8eb7988d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glc2Man9GlcNAc2 40V, Negative-QTOF	splash10-0a4r-9421000011-476c8b0e6298ae8270f2	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030888

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657567

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

Not Available

Showing metabocard for Glc2Man9GlcNAc2 (HMDB0304372)

MOL for HMDB0304372 (Glc2Man9GlcNAc2)

3D MOL for HMDB0304372 (Glc2Man9GlcNAc2)

3D SDF for HMDB0304372 (Glc2Man9GlcNAc2)

3D-SDF for HMDB0304372 (Glc2Man9GlcNAc2)

PDB for HMDB0304372 (Glc2Man9GlcNAc2)

3D PDB for HMDB0304372 (Glc2Man9GlcNAc2)

SMILES for HMDB0304372 (Glc2Man9GlcNAc2)

INCHI for HMDB0304372 (Glc2Man9GlcNAc2)

Structure for HMDB0304372 (Glc2Man9GlcNAc2)

3D Structure for HMDB0304372 (Glc2Man9GlcNAc2)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra