@COMMENT
 LIGANDBOX_ID = KEGG_DURG-00000617-02
 SOURCE = KEGG_DRUG
 SUPPLIER = KEGG_DRUG
 IDNUMBER = D00659
 MOLECULAR_FORMULA = C22H25N3OCl
 MOLECULAR_WEIGHT = 382.915
 MOLECULAR_CHARGE = 1
 NUM_OF_DONOR = 1
 NUM_OF_ACCEPTOR = 2
 HOMO = -11.6567
 LUMO = -3.9324
 NUM_OF_CHIRAL_ATOMS = 2
 LOGS = -6.3361
 LOGP = 5.2001
 NOTE = 

@MOLECULE
KEGG_DURG-00000617-02
 52 55 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          27.0230   -20.3370    -0.8450 C.3       1  UNK         0.0831
     2 H1          27.3290   -20.2150    -1.8860 H         1  UNK         0.1039
     3 C2          26.9980   -21.8720    -0.6280 C.3       1  UNK        -0.1923
     4 H2          26.4610   -22.3200    -1.4650 H         1  UNK         0.1312
     5 H3          28.0220   -22.2260    -0.7420 H         1  UNK         0.1312
     6 C3          26.4500   -22.5170     0.6680 C.3       1  UNK        -0.1154
     7 H4          25.3790   -22.7410     0.5310 H         1  UNK         0.1380
     8 H5          26.9780   -23.4770     0.7980 H         1  UNK         0.1380
     9 N1          26.5790   -21.7610     1.9770 N.4       1  UNK        -0.0208
    10 H6          26.5880   -22.5020     2.6960 H         1  UNK         0.2349
    11 C4          28.1710   -19.6920    -0.0250 C.3       1  UNK        -0.1805
    12 H7          29.0940   -20.2390    -0.2170 H         1  UNK         0.1302
    13 H8          28.3540   -18.6810    -0.3900 H         1  UNK         0.1302
    14 C5          27.8770   -21.0020     2.1740 C.3       1  UNK        -0.1107
    15 H9          27.9850   -20.8440     3.2620 H         1  UNK         0.1385
    16 H10         28.7100   -21.6370     1.8230 H         1  UNK         0.1385
    17 C6          27.9570   -19.6210     1.4950 C.3       1  UNK        -0.1734
    18 H11         28.8160   -19.1000     1.9180 H         1  UNK         0.1188
    19 H12         27.0850   -19.0120     1.7270 H         1  UNK         0.1188
    20 N2          25.7320   -19.5830    -0.7440 N.am      1  UNK        -0.2313
    21 N3          25.8680   -18.2130    -0.8360 N.2       1  UNK        -0.0769
    22 C7          24.9070   -17.3520    -1.0240 C.2       1  UNK        -0.0085
    23 C8          23.6340   -17.7820    -0.9640 C.ar      1  UNK        -0.0651
    24 C9          23.3490   -19.0940    -0.8620 C.ar      1  UNK        -0.0910
    25 C10         24.4590   -20.0810    -0.7930 C.2       1  UNK         0.3084
    26 C11         22.6010   -16.9240    -0.9790 C.ar      1  UNK        -0.1110
    27 H13         22.7500   -15.8560    -1.0350 H         1  UNK         0.1387
    28 C12         21.3430   -17.3460    -0.9180 C.ar      1  UNK        -0.0958
    29 H14         20.5310   -16.6320    -0.9380 H         1  UNK         0.1459
    30 C13         21.0810   -18.6410    -0.8330 C.ar      1  UNK        -0.1047
    31 H15         20.0570   -18.9860    -0.7820 H         1  UNK         0.1490
    32 C14         22.0810   -19.5120    -0.8040 C.ar      1  UNK        -0.0724
    33 H16         21.8450   -20.5630    -0.7180 H         1  UNK         0.1629
    34 C15         25.2680   -15.8930    -1.3300 C.3       1  UNK        -0.0634
    35 H17         25.0490   -15.2780    -0.4570 H         1  UNK         0.1170
    36 H18         24.6640   -15.5230    -2.1590 H         1  UNK         0.1170
    37 C16         26.7390   -15.7270    -1.6950 C.ar      1  UNK        -0.0598
    38 C17         27.6380   -15.4510    -0.7500 C.ar      1  UNK        -0.1073
    39 H19         27.3320   -15.3510     0.2820 H         1  UNK         0.1352
    40 C18         28.9210   -15.3030    -1.0700 C.ar      1  UNK        -0.1277
    41 H20         29.6420   -15.0850    -0.2950 H         1  UNK         0.1414
    42 C19         29.3210   -15.4200    -2.3340 C.ar      1  UNK        -0.0439
    43 C20         28.4200   -15.6850    -3.2780 C.ar      1  UNK        -0.1277
    44 H21         28.7310   -15.7740    -4.3090 H         1  UNK         0.1414
    45 C21         27.1350   -15.8370    -2.9630 C.ar      1  UNK        -0.1073
    46 H22         26.4190   -16.0510    -3.7440 H         1  UNK         0.1352
    47 Cl1         30.9840   -15.2340    -2.7420 Cl        1  UNK        -0.0193
    48 C22         25.3490   -20.9420     2.2890 C.3       1  UNK        -0.1737
    49 H23         25.4240   -20.5720     3.3260 H         1  UNK         0.1407
    50 H24         24.4590   -21.5870     2.1770 H         1  UNK         0.1407
    51 H25         25.2910   -20.0950     1.5880 H         1  UNK         0.1407
    52 O1          24.2110   -21.3170    -0.7620 O.2       1  UNK        -0.3696

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