@<TRIPOS>COMMENT
 LIGANDBOX_ID = KSH2016-02246657-01
 SOURCE = Kishida2016
 SOURCE_ID = KS122-2452908
 SUPPLIER = VitasMLab
 IDNUMBER = STK351298
 MOLECULAR_FORMULA = C6H9N3F2
 MOLECULAR_WEIGHT = 161.155
 MOLECULAR_CHARGE = 0
 NUM_OF_DONOR = 2
 NUM_OF_ACCEPTOR = 1
 HOMO = -8.5470
 LUMO = 1.0487
 NUM_OF_CHIRAL_ATOMS = 0
 LOGS = -0.6892
 LOGP = 1.6872
 NOTE = VitasMLab_STK351298;

@<TRIPOS>MOLECULE
KSH2016-02246657-01
 20 20 0 0 0
SMALL
USER_CHARGES

@<TRIPOS>ATOM
     1 N1          -0.0293     0.3170    -0.0269 N.ar      1  LGD        -0.1263
     2 N2          -1.1020     1.1343     0.0553 N.ar      1  LGD        -0.1234
     3 C1           0.8142     2.3431     0.1490 C.ar      1  LGD        -0.2919
     4 C2           1.1498     1.0033     0.0208 C.ar      1  LGD        -0.0429
     5 C3          -0.6627     2.4055     0.1708 C.ar      1  LGD         0.0161
     6 C4          -0.1130    -1.1511    -0.1848 C.3       1  LGD        -0.0402
     7 C5          -1.5103    -1.7667     0.0409 C.3       1  LGD         0.2390
     8 N3          -1.4611     3.5273     0.2573 N.pl3     1  LGD        -0.2999
     9 F1          -2.4085    -1.3066    -0.8886 F         1  LGD        -0.1534
    10 F2          -1.9676    -1.4784     1.3018 F         1  LGD        -0.1534
    11 C6           2.5509     0.4275    -0.0686 C.3       1  LGD        -0.1466
    12 H1           1.4969     3.1778     0.2102 H         1  LGD         0.1582
    13 H2           0.5716    -1.6145     0.5257 H         1  LGD         0.1053
    14 H3           0.2231    -1.4077    -1.1898 H         1  LGD         0.1053
    15 H4          -1.4489    -2.8672    -0.0607 H         1  LGD         0.0975
    16 H5          -2.3895     3.3979    -0.1186 H         1  LGD         0.1948
    17 H6          -1.0143     4.3741    -0.0633 H         1  LGD         0.1948
    18 H7           2.5333    -0.6601    -0.0880 H         1  LGD         0.0890
    19 H8           3.1300     0.7556     0.7935 H         1  LGD         0.0890
    20 H9           3.0297     0.7893    -0.9773 H         1  LGD         0.0890

@<TRIPOS>BOND
     1     1     2   1
     2     3     4   2
     3     1     4   1
     4     2     5   2
     5     1     6   1
     6     6     7   1
     7     5     8   1
     8     7     9   1
     9     7    10   1
    10     4    11   1
    11     3     5   1
    12     3    12   1
    13     6    13   1
    14     6    14   1
    15     7    15   1
    16     8    16   1
    17     8    17   1
    18    11    18   1
    19    11    19   1
    20    11    20   1