Showing metabocard for CDP (HMDB0001546)

  Mrv1652309042000242D          

 25 26  0  0  0  0            999 V2000
 9998.433210001.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.222310001.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6882 9999.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.211410000.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.403510000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1168 9999.6899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7809 9998.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.832110000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7066 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5312 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5536 9999.7023    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1414 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.269010000.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9659 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9999.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.210110000.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9999.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9998.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2100 9998.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9998.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3096 9999.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.642210000.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.897110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.722110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.977010000.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
 20 15  1  0  0  0  0
 16  4  2  0  0  0  0
 18  7  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23  1  1  6  0  0  0
 22 15  1  1  0  0  0
 24  2  1  6  0  0  0
 25  3  1  1  0  0  0
M  END

HMDB0001546
     RDKit          3D
CDP
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.7352   -2.3919    2.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -1.8675    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.6114    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.9534    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.6253    0.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    0.0340    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9090    0.2990   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.1936   -0.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9165    1.5992   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.3858   -2.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.1030   -1.7025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2786    0.9986   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.3773   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -0.7762   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.1975   -1.4407 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6100   -1.0945   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -0.0588   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -2.7679   -1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    2.2641   -0.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2928    3.2816    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.3411    1.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1217    1.2344    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.0718    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    1.3258    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.5618    1.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -3.3480    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.7489    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -3.6597    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.5172    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.5940    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    0.7132   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    2.3502   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.9798   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.2373    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    0.0617   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -2.8027   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.7120   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    3.5846    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.6938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    1.4118    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 13  1  0
 11 14  1  0
 14 15  1  0
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 15 17  1  0
 15 18  1  0
  8 19  1  0
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 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
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 25  2  2  0
 21  6  1  0
  1 26  1  0
  1 27  1  0
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  6 30  1  1
  8 31  1  1
  9 32  1  0
  9 33  1  0
 13 34  1  0
 17 35  1  0
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 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END

  Mrv1652309042000242D          

 25 26  0  0  0  0            999 V2000
 9998.433210001.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.222310001.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6882 9999.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.211410000.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.403510000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1168 9999.6899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7809 9998.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.832110000.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7066 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5312 9998.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5536 9999.7023    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1414 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.269010000.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9659 9998.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9999.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.210110000.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9999.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4955 9998.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2100 9998.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9245 9998.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3096 9999.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.642210000.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.897110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.722110000.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.977010000.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 16  4  2  0  0  0  0
 18  7  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23  1  1  6  0  0  0
 22 15  1  1  0  0  0
 24  2  1  6  0  0  0
 25  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001546

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
ZWIADYZPOWUWEW-XVFCMESISA-N

> <FORMULA>
C9H15N3O11P2

> <MOLECULAR_WEIGHT>
403.1764

> <EXACT_MASS>
403.018181361

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38641764457615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.342881794666666

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2106934533838944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7787851127589387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03320007450946405

> <JCHEM_POLAR_SURFACE_AREA>
221.66999999999996

> <JCHEM_REFRACTIVITY>
76.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001546
     RDKit          3D
CDP
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.7352   -2.3919    2.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -1.8675    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.6114    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.9534    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.6253    0.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    0.0340    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9090    0.2990   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.1936   -0.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9165    1.5992   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.3858   -2.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.1030   -1.7025 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2786    0.9986   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -1.3773   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -0.7762   -2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -1.1975   -1.4407 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6100   -1.0945   -0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   -0.0588   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -2.7679   -1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    2.2641   -0.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2928    3.2816    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    1.3411    1.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1217    1.2344    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.0718    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    1.3258    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -0.5618    1.4379 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -3.3480    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -1.7489    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -3.6597    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.5172    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.5940    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    0.7132   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    2.3502   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4508    0.0617   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -2.8027   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.7120   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    3.5846    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.6938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    1.4118    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25  2  2  0
 21  6  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  1
  8 31  1  1
  9 32  1  0
  9 33  1  0
 13 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  6
 20 38  1  0
 21 39  1  1
 22 40  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.7428669.556   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8667.0828669.541   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8667.9518666.088   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8661.4618668.394   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8669.2878666.855   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0    8670.6188666.088   0.000  0.00  0.00           P+0
HETATM    7  N   UNK     0    8658.7918663.777   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8671.9538666.855   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8669.8528664.754   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8671.3928664.754   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0    8673.3008666.111   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0    8672.5318664.778   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8674.6358666.878   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8674.0708664.778   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0    8662.7928666.087   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8661.4598666.857   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8660.1258666.087   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8660.1258664.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.4598663.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8662.7928664.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8665.3788665.933   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8664.1328666.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8664.6088668.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8666.1488668.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8666.6248666.838   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5   25                                                       
CONECT    4   16                                                            
CONECT    5    3    6                                                       
CONECT    6    5    8    9   10                                             
CONECT    7   18                                                            
CONECT    8    6   11                                                       
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   16   20   22                                                  
CONECT   16   17   15    4                                                  
CONECT   17   16   18                                                       
CONECT   18   19   17    7                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   22   25                                                       
CONECT   22   23   21   15                                                  
CONECT   23   22   24    1                                                  
CONECT   24   23   25    2                                                  
CONECT   25   24   21    3                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0001546
HETATM    1  N1  UNL     1       5.735  -2.392   2.414  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.526  -1.867   1.775  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.401  -2.611   1.536  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.308  -1.953   0.959  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.390  -0.625   0.655  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.192   0.034   0.260  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.909   0.299  -1.050  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.162   1.194  -0.897  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.917   1.599  -2.081  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.412   0.386  -2.659  1.00  0.00           O  
HETATM   11  P1  UNL     1      -2.733  -0.103  -1.703  1.00  0.00           P  
HETATM   12  O3  UNL     1      -3.279   0.999  -0.850  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.110  -1.377  -0.724  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.954  -0.776  -2.594  1.00  0.00           O  
HETATM   15  P2  UNL     1      -5.171  -1.197  -1.441  1.00  0.00           P  
HETATM   16  O6  UNL     1      -4.610  -1.095  -0.016  1.00  0.00           O  
HETATM   17  O7  UNL     1      -6.393  -0.059  -1.663  1.00  0.00           O  
HETATM   18  O8  UNL     1      -5.718  -2.768  -1.647  1.00  0.00           O  
HETATM   19  C7  UNL     1       0.522   2.264  -0.103  1.00  0.00           C  
HETATM   20  O9  UNL     1      -0.293   3.282   0.356  1.00  0.00           O  
HETATM   21  C8  UNL     1       1.000   1.341   1.041  1.00  0.00           C  
HETATM   22  O10 UNL     1      -0.122   1.234   1.911  1.00  0.00           O  
HETATM   23  C9  UNL     1       3.485   0.072   0.883  1.00  0.00           C  
HETATM   24  O11 UNL     1       3.567   1.326   0.585  1.00  0.00           O  
HETATM   25  N3  UNL     1       4.540  -0.562   1.438  1.00  0.00           N  
HETATM   26  H1  UNL     1       6.009  -3.348   2.242  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.289  -1.749   3.037  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.359  -3.660   1.783  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.402  -2.517   0.712  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.304  -0.594   0.622  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.865   0.713  -0.116  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.660   2.350  -1.903  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.179   1.980  -2.840  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.267  -1.237   0.225  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.451   0.062  -2.666  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.204  -2.803  -2.512  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.375   2.712  -0.658  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.149   3.585   1.232  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.825   1.694   1.603  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.213   1.412   2.851  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   25   25
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6   23
CONECT    6    7   21   30
CONECT    7    8
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   34
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
CONECT   23   24   24   25
END