@COMMENT
 LIGANDBOX_ID = HTS1610-02962504-01
 SOURCE = Namiki1610
 SOURCE_ID = NS-013332113-0000
 MOLECULAR_FORMULA = C23H27N3O3S
 MOLECULAR_WEIGHT = 425.552
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 2
 NUM_OF_ACCEPTOR = 3
 HOMO = -8.0839
 LUMO = -0.8456
 NUM_OF_CHIRAL_ATOMS = 0
 LOGS = -8.3433
 LOGP = 3.3451
 NOTE = 

@MOLECULE
HTS1610-02962504-01
 57 60 0 0 0
SMALL
USER_CHARGES

@ATOM
     1 C1          -1.7146     0.8133    -0.6165 C.2       1  LGD        -0.1767
     2 C2          -2.6684     1.4808     0.3331 C.2       1  LGD         0.3254
     3 N1          -3.9353     0.9131     0.5518 N.am      1  LGD        -0.2916
     4 C3           2.0173     1.4968    -0.0864 C.2       1  LGD         0.1945
     5 N2           0.7895     0.8221    -0.0932 N.am      1  LGD        -0.3317
     6 C4          -2.1330    -0.3403    -1.2840 C.2       1  LGD        -0.0297
     7 C5          -0.3309     1.3921    -0.8777 C.3       1  LGD         0.0541
     8 C6          -4.3009    -0.3148    -0.0261 C.ar      1  LGD         0.1364
     9 C7          -3.4527    -0.9479    -0.9345 C.ar      1  LGD        -0.1660
    10 N3           3.1650     0.7175    -0.0820 N.am      1  LGD        -0.3625
    11 C8          -5.5968    -0.9479     0.3637 C.ar      1  LGD        -0.2081
    12 S1           2.1128     3.1449    -0.2600 S.2       1  LGD        -0.3260
    13 C9           5.5076     0.1728    -0.1677 C.ar      1  LGD        -0.0708
    14 O1           6.7757     0.2737     0.3777 O.co2     1  LGD        -0.0738
    15 O2          -2.3793     2.5504     0.9549 O.2       1  LGD        -0.3510
    16 C10          5.3136    -1.0786    -0.7402 C.ar      1  LGD        -0.2141
    17 C11          7.4130    -0.9355     0.1563 C.ar      1  LGD        -0.0920
    18 C12          0.5567    -0.4294     0.6698 C.3       1  LGD         0.0331
    19 C13          6.5820    -1.8170    -0.5227 C.ar      1  LGD        -0.1975
    20 C14         -3.8369    -2.2672    -1.5188 C.ar      1  LGD        -0.0517
    21 C15          4.4993     1.2967    -0.1153 C.3       1  LGD         0.0750
    22 C16         -5.9523    -2.1961    -0.1516 C.ar      1  LGD         0.1163
    23 C17         -5.0353    -2.8710    -1.1393 C.ar      1  LGD        -0.2056
    24 O3          -7.1605    -2.7465     0.2696 O.3       1  LGD        -0.2092
    25 C18          1.7313    -1.4298     0.7464 C.3       1  LGD        -0.1770
    26 C19          0.1041    -0.0875     2.1048 C.3       1  LGD        -0.1770
    27 C20         -7.2785    -4.1846     0.1521 C.3       1  LGD        -0.0653
    28 C21          1.2987    -2.7194     1.4667 C.3       1  LGD        -0.1537
    29 C22         -0.3422    -1.3603     2.8482 C.3       1  LGD        -0.1537
    30 C23          0.7865    -2.4063     2.8843 C.3       1  LGD        -0.1592
    31 H1          -4.5661     1.3595     1.2017 H         1  LGD         0.2590
    32 H2          -1.4798    -0.8295    -1.9923 H         1  LGD         0.1450
    33 H3          -0.3963     2.4633    -0.6936 H         1  LGD         0.1182
    34 H4          -0.1010     1.2593    -1.9353 H         1  LGD         0.1182
    35 H5           3.0645    -0.2719    -0.1428 H         1  LGD         0.2410
    36 H6          -6.2512    -0.4480     1.0633 H         1  LGD         0.1554
    37 H7           4.4259    -1.4406    -1.2375 H         1  LGD         0.1585
    38 H8           8.4255    -1.0050     0.5344 H         1  LGD         0.1943
    39 H9          -0.2421    -0.9877     0.1919 H         1  LGD         0.0966
    40 H10          6.8101    -2.8278    -0.8273 H         1  LGD         0.1644
    41 H11         -3.1837    -2.7600    -2.2242 H         1  LGD         0.1430
    42 H12          4.6675     1.8944     0.7810 H         1  LGD         0.1250
    43 H13          4.6164     1.9202    -1.0019 H         1  LGD         0.1250
    44 H14         -5.2910    -3.8260    -1.5721 H         1  LGD         0.1413
    45 H15          2.0627    -1.6793    -0.2608 H         1  LGD         0.0937
    46 H16          2.5624    -0.9974     1.3025 H         1  LGD         0.0937
    47 H17          0.9220     0.3889     2.6451 H         1  LGD         0.0937
    48 H18         -0.7273     0.6118     2.0765 H         1  LGD         0.0937
    49 H19         -6.4399    -4.6665     0.6565 H         1  LGD         0.0846
    50 H20         -7.3007    -4.4727    -0.8988 H         1  LGD         0.0846
    51 H21         -8.2091    -4.4996     0.6239 H         1  LGD         0.0846
    52 H22          0.5114    -3.2101     0.8942 H         1  LGD         0.0824
    53 H23          2.1469    -3.4003     1.5310 H         1  LGD         0.0824
    54 H24         -0.6326    -1.1044     3.8666 H         1  LGD         0.0824
    55 H25         -1.2116    -1.7848     2.3452 H         1  LGD         0.0824
    56 H26          0.4202    -3.3214     3.3487 H         1  LGD         0.0830
    57 H27          1.6097    -2.0254     3.4889 H         1  LGD         0.0830

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