@COMMENT
 LIGANDBOX_ID = KEGG_DURG-00006335-01
 SOURCE = KEGG_DRUG
 SUPPLIER = KEGG_DRUG
 IDNUMBER = D08380
 MOLECULAR_FORMULA = C23H26N5O7S
 MOLECULAR_WEIGHT = 516.554
 MOLECULAR_CHARGE = -1
 NUM_OF_DONOR = 2
 NUM_OF_ACCEPTOR = 7
 HOMO = -4.8680
 LUMO = 1.3241
 NUM_OF_CHIRAL_ATOMS = 4
 LOGS = -5.6257
 LOGP = 1.5089
 NOTE = 

@MOLECULE
KEGG_DURG-00006335-01
 62 65 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          29.9280   -18.9530     0.8010 C.3       1  UNK        -0.0153
     2 H2          28.9610   -18.7930     0.3230 H         1  UNK         0.1263
     3 C2          30.3430   -20.3850     0.6140 C.2       1  UNK         0.2737
     4 N1          31.3390   -20.1360    -0.2630 N.am      1  UNK        -0.2080
     5 C3          31.1190   -18.6850    -0.1400 C.3       1  UNK        -0.1319
     6 H1          30.8380   -18.2460    -1.1170 H         1  UNK         0.1412
     7 C4          32.7130   -20.6550    -0.1640 C.3       1  UNK        -0.0380
     8 H3          32.7500   -21.3110     0.7070 H         1  UNK         0.1210
     9 C5          33.6870   -19.4570     0.0520 C.3       1  UNK        -0.0958
    10 S1          32.6770   -18.0210     0.5210 S.3       1  UNK        -0.0445
    11 C6          34.6850   -19.8270     1.1680 C.3       1  UNK        -0.1930
    12 H4          35.3700   -19.0000     1.3520 H         1  UNK         0.0845
    13 H5          35.2630   -20.7080     0.8870 H         1  UNK         0.0845
    14 H6          34.1510   -20.0400     2.0930 H         1  UNK         0.0845
    15 C7          34.5110   -19.1060    -1.2070 C.3       1  UNK        -0.1930
    16 H7          33.8480   -18.8800    -2.0420 H         1  UNK         0.0845
    17 H8          35.1700   -19.9280    -1.4880 H         1  UNK         0.0845
    18 H9          35.1280   -18.2290    -1.0150 H         1  UNK         0.0845
    19 C8          33.0540   -21.5650    -1.3360 C.2       1  UNK         0.3285
    20 O1          33.8270   -22.5440    -1.1550 O.co2     1  UNK        -0.5548
    21 O2          32.5760   -21.3450    -2.4840 O.co2     1  UNK        -0.5548
    22 N2          30.0670   -18.3320     2.1340 N.am      1  UNK        -0.3519
    23 H10         29.5870   -17.4530     2.2600 H         1  UNK         0.2269
    24 C9          30.7980   -18.7570     3.2030 C.2       1  UNK         0.2909
    25 O3          30.0000   -21.4580     1.1820 O.2       1  UNK        -0.3207
    26 O4          31.4510   -19.8360     3.1950 O.2       1  UNK        -0.3234
    27 C10         30.8100   -17.8370     4.4140 C.3       1  UNK         0.0805
    28 H11         31.8190   -17.9350     4.8170 H         1  UNK         0.1518
    29 C11         30.6040   -16.3640     4.0400 C.ar      1  UNK        -0.0926
    30 C12         31.6210   -15.6950     3.4930 C.ar      1  UNK        -0.1080
    31 H12         32.5690   -16.1880     3.3250 H         1  UNK         0.1342
    32 C13         31.4790   -14.4210     3.1390 C.ar      1  UNK        -0.1234
    33 H13         32.3070   -13.8890     2.6920 H         1  UNK         0.1268
    34 C14         30.3180   -13.8020     3.3320 C.ar      1  UNK        -0.1212
    35 H14         30.2020   -12.7670     3.0450 H         1  UNK         0.1222
    36 C15         29.2980   -14.4600     3.8740 C.ar      1  UNK        -0.1234
    37 H15         28.3540   -13.9590     4.0270 H         1  UNK         0.1268
    38 C16         29.4370   -15.7370     4.2220 C.ar      1  UNK        -0.1080
    39 H16         28.5860   -16.2490     4.6490 H         1  UNK         0.1342
    40 N3          29.8630   -18.3260     5.4250 N.am      1  UNK        -0.3852
    41 H17         29.1120   -18.9220     5.1110 H         1  UNK         0.2242
    42 C17         29.9000   -18.0060     6.7470 C.2       1  UNK         0.4061
    43 O5          30.8230   -17.2600     7.1810 O.2       1  UNK        -0.3459
    44 N4          28.8990   -18.5100     7.5510 N.am      1  UNK        -0.3150
    45 C18         28.7410   -18.1980     8.8800 C.2       1  UNK         0.2875
    46 C19         27.4490   -18.6400     9.6400 C.2       1  UNK         0.2961
    47 N5          26.7300   -19.6700     9.1350 N.am      1  UNK        -0.3344
    48 C20         27.2110   -20.3710     7.9420 C.3       1  UNK        -0.0297
    49 H18         27.9540   -21.1090     8.2460 H         1  UNK         0.1053
    50 H19         26.3910   -20.8930     7.4490 H         1  UNK         0.1053
    51 C21         27.8530   -19.3890     6.9430 C.3       1  UNK        -0.0521
    52 H20         27.0730   -18.7560     6.5180 H         1  UNK         0.1056
    53 H21         28.2690   -20.0010     6.1440 H         1  UNK         0.1056
    54 C22         25.4790   -20.1690     9.7320 C.3       1  UNK        -0.0095
    55 H22         24.8120   -20.5320     8.9500 H         1  UNK         0.0982
    56 H23         24.9700   -19.3610    10.2580 H         1  UNK         0.0982
    57 C23         25.7760   -21.3090    10.7170 C.3       1  UNK        -0.2338
    58 H24         24.8450   -21.6630    11.1560 H         1  UNK         0.0843
    59 H25         26.4290   -20.9550    11.5140 H         1  UNK         0.0843
    60 H26         26.2580   -22.1380    10.2000 H         1  UNK         0.0843
    61 O6          27.1120   -18.0310    10.6930 O.2       1  UNK        -0.3243
    62 O7          29.5870   -17.5330     9.5430 O.2       1  UNK        -0.2454

@BOND
     1     1     3   1
     2     3     4  am
     3     4     5   1
     4     1     5   1
     5     4     7   1
     6     7     9   1
     7     9    10   1
     8     5    10   1
     9     9    11   1
    10     9    15   1
    11     7    19   1
    12    19    20   1
    13    19    21   2
    14     5     6   1
    15     1    22   1
    16    22    24  am
    17     3    25   2
    18    24    26   2
    19    24    27   1
    20    27    29   1
    21    29    30  ar
    22    30    32  ar
    23    32    34  ar
    24    34    36  ar
    25    36    38  ar
    26    29    38  ar
    27    40    42  am
    28    27    40   1
    29    42    43   2
    30    42    44  am
    31    44    45  am
    32    45    46   1
    33    46    47  am
    34    47    48   1
    35    48    51   1
    36    44    51   1
    37    47    54   1
    38    54    57   1
    39    46    61   2
    40    45    62   2
    41     1     2   1
    42     7     8   1
    43    11    12   1
    44    11    13   1
    45    11    14   1
    46    15    16   1
    47    15    17   1
    48    15    18   1
    49    22    23   1
    50    27    28   1
    51    30    31   1
    52    32    33   1
    53    34    35   1
    54    36    37   1
    55    38    39   1
    56    40    41   1
    57    48    49   1
    58    48    50   1
    59    51    52   1
    60    51    53   1
    61    54    55   1
    62    54    56   1
    63    57    58   1
    64    57    59   1
    65    57    60   1