@COMMENT
 LIGANDBOX_ID = KEGG_DURG-00000656-01
 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-00000656-01
 30 30 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          21.3710   -12.7610    -0.2510 C.3       1  UNK        -0.0962
     2 C2          21.2140   -14.3020    -0.3130 C.2       1  UNK         0.3172
     3 C3          19.9720   -12.1070    -0.2320 C.2       1  UNK         0.2714
     4 C4          22.1310   -12.4240     1.0890 C.3       1  UNK        -0.0682
     5 H1          21.6630   -13.0340     1.8630 H         1  UNK         0.0887
     6 C5          22.1300   -12.3320    -1.5550 C.3       1  UNK        -0.1280
     7 H2          21.4810   -12.5580    -2.4010 H         1  UNK         0.0773
     8 H3          23.0160   -12.9530    -1.6800 H         1  UNK         0.0773
     9 N1          20.1090   -14.8400     0.2610 N.am      1  UNK        -0.3645
    10 H4          20.0770   -15.8480     0.3170 H         1  UNK         0.2134
    11 O1          22.0610   -15.0820    -0.8300 O.2       1  UNK        -0.4226
    12 N2          18.9990   -12.7870     0.5550 N.am      1  UNK        -0.4713
    13 O2          19.6440   -11.0550    -0.8450 O.2       1  UNK        -0.4053
    14 C6          21.9770   -10.9550     1.5870 C.3       1  UNK        -0.1544
    15 H5          20.9200   -10.7200     1.6990 H         1  UNK         0.0930
    16 H6          22.3940   -10.2550     0.8700 H         1  UNK         0.0930
    17 C7          23.6220   -12.8480     1.0660 C.3       1  UNK        -0.2093
    18 H7          24.0360   -12.8370     2.0720 H         1  UNK         0.0689
    19 H8          24.2120   -12.1780     0.4450 H         1  UNK         0.0689
    20 H9          23.7350   -13.8620     0.6910 H         1  UNK         0.0689
    21 C8          22.6180   -10.8780    -1.7240 C.3       1  UNK        -0.2002
    22 H10         22.9660   -10.7390    -2.7470 H         1  UNK         0.0676
    23 H11         23.4550   -10.6710    -1.0630 H         1  UNK         0.0676
    24 H12         21.8270   -10.1560    -1.5380 H         1  UNK         0.0676
    25 C9          19.0460   -14.1860     0.7680 C.2       1  UNK         0.3478
    26 C10         22.6300   -10.6800     2.9530 C.3       1  UNK        -0.2066
    27 H13         22.3340    -9.6920     3.3030 H         1  UNK         0.0620
    28 H14         23.7150   -10.6990     2.8730 H         1  UNK         0.0620
    29 H15         22.3060   -11.4200     3.6840 H         1  UNK         0.0620
    30 O3          18.1320   -14.7910     1.3870 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