@COMMENT
 LIGANDBOX_ID = KEGG_DURG-00000656-03
 SOURCE = KEGG_DRUG
 SUPPLIER = KEGG_DRUG
 IDNUMBER = D00699
 MOLECULAR_FORMULA = C10H15N2O3
 MOLECULAR_WEIGHT = 211.241
 MOLECULAR_CHARGE = -1
 NUM_OF_DONOR = 1
 NUM_OF_ACCEPTOR = 4
 HOMO = -4.7075
 LUMO = 4.1509
 NUM_OF_CHIRAL_ATOMS = 2
 LOGS = -1.0580
 LOGP = 0.8343
 NOTE = 

@MOLECULE
KEGG_DURG-00000656-03
 30 30 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          21.2220   -13.5330     1.8630 C.3       1  UNK        -0.0962
     2 C2          19.7810   -13.2490     1.3690 C.2       1  UNK         0.3172
     3 C3          21.6460   -14.9470     1.4080 C.2       1  UNK         0.2714
     4 C4          22.1630   -12.4770     1.1650 C.3       1  UNK        -0.0682
     5 H1          21.9020   -12.5470     0.1080 H         1  UNK         0.0887
     6 C5          21.1690   -13.4770     3.4290 C.3       1  UNK        -0.1280
     7 H2          20.4970   -14.2720     3.7550 H         1  UNK         0.0773
     8 H3          20.6940   -12.5470     3.7350 H         1  UNK         0.0773
     9 N1          19.3960   -13.8390     0.2140 N.am      1  UNK        -0.3645
    10 H4          18.5120   -13.5600    -0.1780 H         1  UNK         0.2134
    11 O1          18.9700   -12.4730     1.9530 O.2       1  UNK        -0.4226
    12 N2          21.2270   -15.3090     0.0960 N.am      1  UNK        -0.4713
    13 O2          22.3290   -15.7630     2.0880 O.2       1  UNK        -0.4053
    14 C6          21.9250   -10.9720     1.4930 C.3       1  UNK        -0.1544
    15 H5          20.8590   -10.7570     1.4980 H         1  UNK         0.0930
    16 H6          22.3390   -10.3980     0.6640 H         1  UNK         0.0930
    17 C7          23.6760   -12.8060     1.1750 C.3       1  UNK        -0.2093
    18 H7          24.0780   -12.8670     2.1810 H         1  UNK         0.0689
    19 H8          24.2240   -12.0350     0.6340 H         1  UNK         0.0689
    20 H9          23.8660   -13.7510     0.6690 H         1  UNK         0.0689
    21 C8          22.4540   -13.6020     4.2760 C.3       1  UNK        -0.2002
    22 H10         22.1790   -13.6080     5.3300 H         1  UNK         0.0676
    23 H11         23.1180   -12.7590     4.1200 H         1  UNK         0.0676
    24 H12         22.9920   -14.5230     4.0710 H         1  UNK         0.0676
    25 C9          20.0630   -14.7620    -0.4930 C.2       1  UNK         0.3478
    26 C10         22.5460   -10.3920     2.7770 C.3       1  UNK        -0.2066
    27 H13         22.4170    -9.3100     2.7770 H         1  UNK         0.0620
    28 H14         23.6120   -10.6040     2.8280 H         1  UNK         0.0620
    29 H15         22.0520   -10.7790     3.6630 H         1  UNK         0.0620
    30 O3          19.6520   -15.1220    -1.6200 O.3       1  UNK        -0.4480

@BOND
     1     1     2   1
     2     1     3   1
     3     1     4   1
     4     1     6   1
     5     2     9  am
     6     2    11   2
     7     3    12  am
     8     3    13   2
     9     4    14   1
    10     4    17   1
    11     6    21   1
    12     9    25   1
    13    14    26   1
    14    25    30   1
    15    12    25   2
    16     4     5   1
    17     6     7   1
    18     6     8   1
    19     9    10   1
    20    14    15   1
    21    14    16   1
    22    17    18   1
    23    17    19   1
    24    17    20   1
    25    21    22   1
    26    21    23   1
    27    21    24   1
    28    26    27   1
    29    26    28   1
    30    26    29   1