@COMMENT
 LIGANDBOX_ID = KEGG_DURG-00000656-02
 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-00000656-02
 30 30 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          21.3880   -12.8530    -0.2550 C.3       1  UNK        -0.0962
     2 C2          21.2190   -14.3960    -0.1550 C.2       1  UNK         0.3172
     3 C3          20.0030   -12.1530    -0.2480 C.2       1  UNK         0.2714
     4 C4          22.1450   -12.3770    -1.5730 C.3       1  UNK        -0.0682
     5 H1          21.3850   -12.3520    -2.3550 H         1  UNK         0.0887
     6 C5          22.0920   -12.4000     1.0650 C.3       1  UNK        -0.1280
     7 H2          21.4870   -12.7510     1.9020 H         1  UNK         0.0773
     8 H3          22.0870   -11.3130     1.1320 H         1  UNK         0.0773
     9 N1          20.0620   -14.8690     0.3580 N.am      1  UNK        -0.3645
    10 H4          19.9990   -15.8630     0.5060 H         1  UNK         0.2134
    11 O1          22.1170   -15.2450    -0.4160 O.2       1  UNK        -0.4226
    12 N2          18.9780   -12.7940     0.4970 N.am      1  UNK        -0.4713
    13 O2          19.7310   -11.0670    -0.8370 O.2       1  UNK        -0.4053
    14 C6          23.2580   -13.2970    -2.1610 C.3       1  UNK        -0.1544
    15 H5          22.8000   -14.2320    -2.4780 H         1  UNK         0.0930
    16 H6          24.0040   -13.5240    -1.4020 H         1  UNK         0.0930
    17 C7          22.7070   -10.9290    -1.4710 C.3       1  UNK        -0.2093
    18 H7          22.8520   -10.5090    -2.4660 H         1  UNK         0.0689
    19 H8          23.6620   -10.9160    -0.9490 H         1  UNK         0.0689
    20 H9          22.0300   -10.2590    -0.9480 H         1  UNK         0.0689
    21 C8          23.5310   -12.8890     1.3190 C.3       1  UNK        -0.2002
    22 H10         23.8430   -12.5740     2.3140 H         1  UNK         0.0676
    23 H11         24.2250   -12.4640     0.6000 H         1  UNK         0.0676
    24 H12         23.5880   -13.9750     1.2780 H         1  UNK         0.0676
    25 C9          18.9900   -14.1790     0.7620 C.2       1  UNK         0.3478
    26 C10         23.9820   -12.7610    -3.4090 C.3       1  UNK        -0.2066
    27 H13         24.6270   -13.5400    -3.8150 H         1  UNK         0.0620
    28 H14         24.6060   -11.9030    -3.1620 H         1  UNK         0.0620
    29 H15         23.2570   -12.4780    -4.1710 H         1  UNK         0.0620
    30 O3          18.0460   -14.7550     1.3510 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