@COMMENT
LIGANDBOX_ID = KSH2210-02427645-02
SOURCE = Kishida2210
IDNUMBER = 41588943
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS161-5123017
LIB = 1
MOLECULAR_FORMULA = C18H21N4O3F
MOLECULAR_WEIGHT = 360.389
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 81.7500
HOMO = -12.2959
LUMO = -4.1818
mLOGS = -3.793
mLOGD = 1.676
mLOGPA = -4.468
@MOLECULE
KSH2210-02427645-02
48 50 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -2.1593 -1.9652 0.7718 C.2 1 LGD -0.3210
2 N1 -4.4664 -2.8108 0.6340 N.am 1 LGD -0.5821
3 C2 -3.2360 -2.8618 1.2555 C.2 1 LGD 0.7201
4 C3 -4.7075 -1.9504 -0.4176 C.2 1 LGD 0.8093
5 C4 -2.4333 -1.1159 -0.2841 C.2 1 LGD 0.0815
6 N2 -3.6929 -1.1119 -0.8734 N.am 1 LGD -0.3801
7 C5 -0.8116 -1.9763 1.3954 C.2 1 LGD 0.7014
8 N3 1.9703 1.4099 1.0253 N.4 1 LGD -0.6692
9 N4 0.1405 -1.1134 0.8795 N.am 1 LGD -0.6478
10 C6 2.3573 0.0295 0.6054 C.3 1 LGD 0.1796
11 C7 1.5357 -1.0904 1.3305 C.3 1 LGD 0.1132
12 O1 -5.8225 -1.9660 -0.9072 O.2 1 LGD -0.5955
13 O2 -3.1157 -3.6520 2.1730 O.2 1 LGD -0.5498
14 C8 2.3518 -0.0587 -0.9407 C.ar 1 LGD -0.1831
15 O3 -0.4976 -2.6993 2.3251 O.2 1 LGD -0.5211
16 C9 1.8939 -1.2063 -1.6339 C.ar 1 LGD -0.0924
17 C10 2.8537 1.0233 -1.6994 C.ar 1 LGD -0.0924
18 C11 2.3615 -0.1480 -3.7684 C.ar 1 LGD 0.1770
19 C12 -3.9577 -0.1945 -1.9993 C.3 1 LGD 0.0912
20 C13 2.8520 0.9825 -3.1029 C.ar 1 LGD -0.1526
21 C14 1.8892 -1.2445 -3.0370 C.ar 1 LGD -0.1526
22 F1 2.3560 -0.1865 -5.1173 F 1 LGD -0.1048
23 C15 0.6207 1.8748 0.6331 C.3 1 LGD 0.1008
24 C16 2.0317 1.6577 2.4820 C.3 1 LGD 0.1008
25 C17 1.3369 3.0172 2.6616 C.3 1 LGD -0.1085
26 C18 0.4337 3.1739 1.4282 C.3 1 LGD -0.1085
27 H1 -5.2059 -3.4155 0.9539 H 1 LGD 0.3815
28 H2 -1.7405 -0.4146 -0.7317 H 1 LGD 0.1415
29 H3 -0.1199 -0.5197 0.1073 H 1 LGD 0.2965
30 H4 3.3909 -0.1003 0.9314 H 1 LGD 0.1104
31 H5 1.9971 -2.0629 1.1176 H 1 LGD 0.0875
32 H6 1.5749 -0.9527 2.4173 H 1 LGD 0.0875
33 H7 1.5390 -2.0838 -1.1038 H 1 LGD 0.1416
34 H8 3.2479 1.9061 -1.2051 H 1 LGD 0.1416
35 H9 -3.0237 0.2581 -2.3556 H 1 LGD 0.0652
36 H10 -4.4186 -0.7476 -2.8275 H 1 LGD 0.0652
37 H11 -4.6392 0.6005 -1.6714 H 1 LGD 0.0652
38 H12 3.2322 1.8256 -3.6727 H 1 LGD 0.1746
39 H13 1.5232 -2.1267 -3.5549 H 1 LGD 0.1746
40 H14 0.5527 2.0373 -0.4442 H 1 LGD 0.1098
41 H15 -0.1287 1.1526 0.9543 H 1 LGD 0.1098
42 H16 1.4626 0.8905 3.0085 H 1 LGD 0.1098
43 H17 3.0628 1.6734 2.8399 H 1 LGD 0.1098
44 H18 0.7594 3.0398 3.5945 H 1 LGD 0.0934
45 H19 2.0797 3.8244 2.6928 H 1 LGD 0.0934
46 H20 0.7576 4.0346 0.8293 H 1 LGD 0.0934
47 H21 -0.6182 3.3182 1.7056 H 1 LGD 0.0934
48 H22 2.6286 2.0442 0.5957 H 1 LGD 0.4409
@BOND
1 2 3 am
2 1 3 1
3 4 6 am
4 1 5 2
5 5 6 1
6 1 7 1
7 8 10 1
8 7 9 am
9 10 11 1
10 9 11 1
11 4 12 2
12 3 13 2
13 10 14 1
14 7 15 2
15 14 16 ar
16 14 17 ar
17 18 20 ar
18 6 19 1
19 17 20 ar
20 16 21 ar
21 18 22 1
22 8 23 1
23 8 24 1
24 24 25 1
25 23 26 1
26 2 4 am
27 18 21 ar
28 25 26 1
29 2 27 1
30 5 28 1
31 9 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 16 33 1
36 17 34 1
37 19 35 1
38 19 36 1
39 19 37 1
40 20 38 1
41 21 39 1
42 23 40 1
43 23 41 1
44 24 42 1
45 24 43 1
46 25 44 1
47 25 45 1
48 26 46 1
49 26 47 1
50 8 48 1