Showing metabocard for Decanoyl-CoA (n-C10:0CoA) (HMDB0006404)

  Mrv0541 02231220392D          

 59 61  0  0  0  0            999 V2000
    0.0122    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  8 14  2  0  0  0  0
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  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

HMDB0006404
     RDKit          3D
Decanoyl-CoA (n-C10:0CoA)
113115  0  0  0  0  0  0  0  0999 V2000
   16.0703   -1.0726   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990    0.2336   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    0.6679    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.9089    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807   -0.2551   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215    0.1731   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    0.7162    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251    1.1364   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    1.7175    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    0.8466    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.1405    2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    0.7647    1.4564 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    1.4605   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.5590   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.6285   -1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -1.6470   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.5910    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -2.8253   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.4863   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.5588    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.6462    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    0.5901    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0186   -0.0278    2.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8808   -0.9234   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3112   -4.7368   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -2.0377   -4.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  2  0
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 36100  1  0
 38101  1  0
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 39103  1  1
 41104  1  1
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 47106  1  0
 47107  1  0
 49108  1  0
 52109  1  6
 53110  1  0
 54111  1  6
 58112  1  0
 59113  1  0
M  END

  Mrv0541 02231220392D          

 59 61  0  0  0  0            999 V2000
    0.0122    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    1.6018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4265    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4265    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6750   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5198   -2.0949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7911   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3362    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
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 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006404

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
CNKJPHSEFDPYDB-BOJFXZHGSA-N

> <FORMULA>
C31H54N7O17P3S

> <MOLECULAR_WEIGHT>
921.783

> <EXACT_MASS>
921.250973563

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.87369189555537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-3.1626943679663517

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
209.04190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006404
     RDKit          3D
Decanoyl-CoA (n-C10:0CoA)
113115  0  0  0  0  0  0  0  0999 V2000
   16.0703   -1.0726   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990    0.2336   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    0.6679    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.9089    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807   -0.2551   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215    0.1731   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    0.7162    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251    1.1364   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    1.7175    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    0.8466    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    0.1405    2.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    0.7647    1.4564 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    1.4605   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.5590   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.6285   -1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -1.6470   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.5910    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -2.8253   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -2.4863   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -1.5588    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.6462    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    0.5901    0.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.8355    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.0278    2.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.1825    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.2948    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.1065    2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.8751    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.1316    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -2.6421   -1.1585 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5493   -4.1469   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -2.1671   -2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086   -1.8372   -1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -2.2745    0.0833 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1782   -1.5731    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -3.9629    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839   -1.9355   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204   -0.6521    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1894   -0.4800    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6748    0.7779    0.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9143    0.8669   -0.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5375    2.1266   -0.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4623    3.1635   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2171    4.1876   -0.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7843    3.8059    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6385    4.4226    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1234    5.7344    1.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0282    3.7185    2.7337 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6200    2.4647    2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7917    1.8656    2.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3564    2.5021    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4762    0.5179   -1.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5598    0.2354   -2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6523   -0.7460   -1.2303 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5953   -1.7801   -1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2062    0.2475    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0446   -0.0761    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4603    1.6076    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1439    1.3389    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8846    1.7628   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137   -1.0461    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6921   -0.6303   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548   -0.6973   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135    0.9819   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -0.0620    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5915    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    1.8095   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1969   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459    2.5563    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    2.3031   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    1.6727    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    2.4613   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047    1.1827   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734    0.3035   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.7649   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -3.5169   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -3.4005    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -2.2594   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -3.4893   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.6469   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.8641    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.0205    3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    1.8799    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.7066    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.3597   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    0.3816    3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.5758    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.0885    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.9738   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -0.2407   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -1.3574   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -4.2386    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4503   -0.6071    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328    0.1210   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6761   -1.1863    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8856    3.1849   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8786    6.4684    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7356    6.0273    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9438    1.9070    3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8115    1.2473   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8529    1.1209   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8808   -0.9234   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3112   -4.7368   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -2.0377   -4.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 59113  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       0.023   5.660   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.609   2.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.663   5.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.030   7.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.088   1.544   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.879   3.910   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.663   7.205   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.017   4.876   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.316   7.996   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.647   1.544   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.175   0.312   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.135   3.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.017   7.981   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.341   5.660   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.431   0.441   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.572   3.462   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.341   7.205   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.017   9.517   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -5.067   0.456   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -6.680   2.473   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.953   1.917   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.573   0.419   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.082  -1.096   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -9.129   2.442   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -9.129  -0.806   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.114   3.994   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.674   2.473   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -9.122  -3.949   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -7.517  -3.910   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.145  -5.759   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.666  -3.918   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.200  -3.150   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.861  -3.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.530  -3.150   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.884  -5.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.899  -2.328   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.199  -3.910   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.530  -1.605   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.867  -3.150   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -2.199  -5.447   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.456  -3.910   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.788  -3.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.127  -3.910   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.451  -3.150   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       3.127  -5.447   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.782  -3.910   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.113  -3.142   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       8.437  -3.910   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       9.776  -3.150   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.100  -3.918   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.761  -1.605   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.431  -3.150   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.755  -3.926   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.094  -3.157   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.086  -1.613   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.410  -0.829   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.395   0.723   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.041   1.491   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.694   0.723   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0006404
HETATM    1  C1  UNL     1      16.070  -1.073  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.199   0.234  -0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.119   0.668   0.823  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.784   0.909   0.255  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.081  -0.255  -0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.722   0.173  -0.935  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.785   0.716   0.117  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.525   1.136  -0.609  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.508   1.717   0.262  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.921   0.847   1.285  1.00  0.00           C  
HETATM   11  O1  UNL     1       8.515   0.141   2.053  1.00  0.00           O  
HETATM   12  S1  UNL     1       6.094   0.765   1.456  1.00  0.00           S  
HETATM   13  C11 UNL     1       5.365   1.460  -0.040  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.510   0.559  -1.245  1.00  0.00           C  
HETATM   15  N1  UNL     1       4.716  -0.628  -1.203  1.00  0.00           N  
HETATM   16  C13 UNL     1       4.589  -1.647  -0.306  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.303  -1.591   0.783  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.708  -2.825  -0.424  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.262  -2.486  -0.676  1.00  0.00           C  
HETATM   20  N2  UNL     1       1.624  -1.559   0.112  1.00  0.00           N  
HETATM   21  C16 UNL     1       0.999  -0.646   0.886  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.406   0.590   0.949  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.205  -0.836   1.791  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.019  -0.028   2.954  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.396  -0.183   1.159  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.079   1.295   0.896  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.446  -0.107   2.324  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.009  -0.875   0.036  1.00  0.00           C  
HETATM   29  O5  UNL     1      -2.519  -2.132   0.256  1.00  0.00           O  
HETATM   30  P1  UNL     1      -3.295  -2.642  -1.159  1.00  0.00           P  
HETATM   31  O6  UNL     1      -3.549  -4.147  -1.129  1.00  0.00           O  
HETATM   32  O7  UNL     1      -2.392  -2.167  -2.486  1.00  0.00           O  
HETATM   33  O8  UNL     1      -4.809  -1.837  -1.225  1.00  0.00           O  
HETATM   34  P2  UNL     1      -5.743  -2.275   0.083  1.00  0.00           P  
HETATM   35  O9  UNL     1      -5.178  -1.573   1.306  1.00  0.00           O  
HETATM   36  O10 UNL     1      -5.534  -3.963   0.300  1.00  0.00           O  
HETATM   37  O11 UNL     1      -7.384  -1.935  -0.096  1.00  0.00           O  
HETATM   38  C22 UNL     1      -7.720  -0.652   0.327  1.00  0.00           C  
HETATM   39  C23 UNL     1      -9.189  -0.480   0.159  1.00  0.00           C  
HETATM   40  O12 UNL     1      -9.675   0.778   0.537  1.00  0.00           O  
HETATM   41  C24 UNL     1     -10.914   0.867  -0.119  1.00  0.00           C  
HETATM   42  N3  UNL     1     -11.537   2.127  -0.012  1.00  0.00           N  
HETATM   43  C25 UNL     1     -11.462   3.163  -0.846  1.00  0.00           C  
HETATM   44  N4  UNL     1     -12.217   4.188  -0.378  1.00  0.00           N  
HETATM   45  C26 UNL     1     -12.784   3.806   0.764  1.00  0.00           C  
HETATM   46  C27 UNL     1     -13.638   4.423   1.654  1.00  0.00           C  
HETATM   47  N5  UNL     1     -14.123   5.734   1.485  1.00  0.00           N  
HETATM   48  N6  UNL     1     -14.028   3.719   2.734  1.00  0.00           N  
HETATM   49  C28 UNL     1     -13.620   2.465   2.962  1.00  0.00           C  
HETATM   50  N7  UNL     1     -12.792   1.866   2.102  1.00  0.00           N  
HETATM   51  C29 UNL     1     -12.356   2.502   0.999  1.00  0.00           C  
HETATM   52  C30 UNL     1     -10.476   0.518  -1.528  1.00  0.00           C  
HETATM   53  O13 UNL     1     -11.560   0.235  -2.364  1.00  0.00           O  
HETATM   54  C31 UNL     1      -9.652  -0.746  -1.230  1.00  0.00           C  
HETATM   55  O14 UNL     1     -10.595  -1.780  -1.183  1.00  0.00           O  
HETATM   56  P3  UNL     1     -10.266  -3.044  -2.213  1.00  0.00           P  
HETATM   57  O15 UNL     1     -11.507  -3.635  -2.829  1.00  0.00           O  
HETATM   58  O16 UNL     1      -9.544  -4.278  -1.292  1.00  0.00           O  
HETATM   59  O17 UNL     1      -9.198  -2.486  -3.396  1.00  0.00           O  
HETATM   60  H1  UNL     1      15.397  -1.785  -0.300  1.00  0.00           H  
HETATM   61  H2  UNL     1      15.835  -0.917  -1.863  1.00  0.00           H  
HETATM   62  H3  UNL     1      17.097  -1.567  -0.804  1.00  0.00           H  
HETATM   63  H4  UNL     1      16.357   1.039  -0.896  1.00  0.00           H  
HETATM   64  H5  UNL     1      17.206   0.247   0.423  1.00  0.00           H  
HETATM   65  H6  UNL     1      15.045  -0.076   1.697  1.00  0.00           H  
HETATM   66  H7  UNL     1      15.460   1.608   1.367  1.00  0.00           H  
HETATM   67  H8  UNL     1      13.144   1.339   1.104  1.00  0.00           H  
HETATM   68  H9  UNL     1      13.885   1.763  -0.485  1.00  0.00           H  
HETATM   69  H10 UNL     1      12.914  -1.046   0.343  1.00  0.00           H  
HETATM   70  H11 UNL     1      13.692  -0.630  -1.190  1.00  0.00           H  
HETATM   71  H12 UNL     1      11.255  -0.697  -1.429  1.00  0.00           H  
HETATM   72  H13 UNL     1      11.913   0.982  -1.687  1.00  0.00           H  
HETATM   73  H14 UNL     1      10.508  -0.062   0.866  1.00  0.00           H  
HETATM   74  H15 UNL     1      11.197   1.592   0.626  1.00  0.00           H  
HETATM   75  H16 UNL     1       9.801   1.809  -1.467  1.00  0.00           H  
HETATM   76  H17 UNL     1       9.187   0.197  -1.143  1.00  0.00           H  
HETATM   77  H18 UNL     1       9.046   2.556   0.868  1.00  0.00           H  
HETATM   78  H19 UNL     1       7.738   2.303  -0.296  1.00  0.00           H  
HETATM   79  H20 UNL     1       4.270   1.673   0.163  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.782   2.461  -0.205  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.305   1.183  -2.159  1.00  0.00           H  
HETATM   82  H23 UNL     1       6.573   0.304  -1.325  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.056  -0.765  -2.097  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.059  -3.517  -1.213  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.787  -3.400   0.539  1.00  0.00           H  
HETATM   86  H27 UNL     1       2.161  -2.259  -1.780  1.00  0.00           H  
HETATM   87  H28 UNL     1       1.678  -3.489  -0.622  1.00  0.00           H  
HETATM   88  H29 UNL     1       2.569  -0.647  -0.250  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.394  -1.864   2.033  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.991  -0.020   3.142  1.00  0.00           H  
HETATM   91  H32 UNL     1      -2.037   1.880   0.882  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.477   1.707   1.725  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.582   1.360  -0.085  1.00  0.00           H  
HETATM   94  H35 UNL     1      -2.000   0.382   3.197  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.260   0.576   1.944  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.805  -1.089   2.595  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.334  -0.974  -0.860  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.851  -0.241  -0.365  1.00  0.00           H  
HETATM   99  H40 UNL     1      -2.738  -1.357  -2.953  1.00  0.00           H  
HETATM  100  H41 UNL     1      -6.114  -4.239   1.065  1.00  0.00           H  
HETATM  101  H42 UNL     1      -7.450  -0.607   1.412  1.00  0.00           H  
HETATM  102  H43 UNL     1      -7.133   0.121  -0.203  1.00  0.00           H  
HETATM  103  H44 UNL     1      -9.676  -1.186   0.894  1.00  0.00           H  
HETATM  104  H45 UNL     1     -11.508   0.009   0.269  1.00  0.00           H  
HETATM  105  H46 UNL     1     -10.886   3.185  -1.749  1.00  0.00           H  
HETATM  106  H47 UNL     1     -13.879   6.468   2.187  1.00  0.00           H  
HETATM  107  H48 UNL     1     -14.736   6.027   0.682  1.00  0.00           H  
HETATM  108  H49 UNL     1     -13.944   1.907   3.832  1.00  0.00           H  
HETATM  109  H50 UNL     1      -9.811   1.247  -1.981  1.00  0.00           H  
HETATM  110  H51 UNL     1     -11.853   1.121  -2.754  1.00  0.00           H  
HETATM  111  H52 UNL     1      -8.881  -0.923  -1.980  1.00  0.00           H  
HETATM  112  H53 UNL     1     -10.311  -4.737  -0.824  1.00  0.00           H  
HETATM  113  H54 UNL     1      -9.677  -2.038  -4.139  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83
CONECT   16   17   17   18
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   88
CONECT   21   22   22   23
CONECT   23   24   25   89
CONECT   24   90
CONECT   25   26   27   28
CONECT   26   91   92   93
CONECT   27   94   95   96
CONECT   28   29   97   98
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   99
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  100
CONECT   37   38
CONECT   38   39  101  102
CONECT   39   40   54  103
CONECT   40   41
CONECT   41   42   52  104
CONECT   42   43   51
CONECT   43   44   44  105
CONECT   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  106  107
CONECT   48   49   49
CONECT   49   50  108
CONECT   50   51   51
CONECT   52   53   54  109
CONECT   53  110
CONECT   54   55  111
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  112
CONECT   59  113
END