@COMMENT
LIGANDBOX_ID = KSH2210-02427645-03
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
KSH2210-02427645-03
48 50 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -3.0157 0.4180 1.0487 C.2 1 LGD -0.3131
2 N1 -4.7443 0.9854 2.7079 N.am 1 LGD -0.5817
3 C2 -4.4411 0.5175 1.4465 C.2 1 LGD 0.7196
4 C3 -3.7557 1.3643 3.5922 C.2 1 LGD 0.8100
5 C4 -2.0495 0.8007 1.9600 C.2 1 LGD 0.0809
6 N2 -2.4176 1.2757 3.2150 N.am 1 LGD -0.3816
7 C5 -2.6300 -0.0734 -0.2992 C.2 1 LGD 0.7041
8 N3 1.3961 0.5652 -1.4685 N.4 1 LGD -0.6666
9 N4 -1.2798 -0.1658 -0.6016 N.am 1 LGD -0.6437
10 C6 0.7525 -0.6771 -1.9644 C.3 1 LGD 0.1711
11 C7 -0.7976 -0.5756 -1.9268 C.3 1 LGD 0.1105
12 O1 -4.1098 1.7675 4.6854 O.2 1 LGD -0.5962
13 O2 -5.3800 0.2117 0.7353 O.2 1 LGD -0.5479
14 C8 1.2421 -1.8863 -1.1663 C.ar 1 LGD -0.1828
15 O3 -3.4358 -0.3962 -1.1550 O.2 1 LGD -0.5154
16 C9 1.6231 -3.0498 -1.8598 C.ar 1 LGD -0.0867
17 C10 1.3105 -1.8672 0.2428 C.ar 1 LGD -0.0867
18 C11 2.1243 -4.1559 0.2426 C.ar 1 LGD 0.1800
19 C12 -1.3676 1.6917 4.1655 C.3 1 LGD 0.0927
20 C13 1.7509 -3.0005 0.9451 C.ar 1 LGD -0.1472
21 C14 2.0628 -4.1836 -1.1583 C.ar 1 LGD -0.1472
22 F1 2.5439 -5.2463 0.9177 F 1 LGD -0.1044
23 C15 2.8704 0.5167 -1.5865 C.3 1 LGD 0.1062
24 C16 1.0185 1.7648 -2.2452 C.3 1 LGD 0.1062
25 C17 2.0720 2.8070 -1.8528 C.3 1 LGD -0.1088
26 C18 3.3239 1.9850 -1.5186 C.3 1 LGD -0.1088
27 H1 -5.7092 1.0540 2.9896 H 1 LGD 0.3818
28 H2 -0.9796 0.7781 1.7976 H 1 LGD 0.1337
29 H3 -0.6091 0.0575 0.1160 H 1 LGD 0.2788
30 H4 1.0503 -0.8056 -3.0066 H 1 LGD 0.1111
31 H5 -1.1354 0.1524 -2.6751 H 1 LGD 0.0903
32 H6 -1.2274 -1.5501 -2.1924 H 1 LGD 0.0903
33 H7 1.5732 -3.0773 -2.9450 H 1 LGD 0.1315
34 H8 1.0238 -0.9784 0.7966 H 1 LGD 0.1315
35 H9 -0.3908 1.7321 3.6675 H 1 LGD 0.0639
36 H10 -1.6017 2.6879 4.5623 H 1 LGD 0.0639
37 H11 -1.3191 0.9748 4.9946 H 1 LGD 0.0639
38 H12 1.8003 -2.9842 2.0302 H 1 LGD 0.1732
39 H13 2.3517 -5.0804 -1.6990 H 1 LGD 0.1732
40 H14 3.3085 -0.0834 -0.7866 H 1 LGD 0.1102
41 H15 3.1361 0.0924 -2.5565 H 1 LGD 0.1102
42 H16 1.0962 1.5400 -3.3107 H 1 LGD 0.1102
43 H17 0.0059 2.0934 -2.0032 H 1 LGD 0.1102
44 H18 2.2497 3.5229 -2.6653 H 1 LGD 0.0932
45 H19 1.7384 3.3608 -0.9657 H 1 LGD 0.0932
46 H20 3.6873 2.2319 -0.5130 H 1 LGD 0.0932
47 H21 4.1325 2.1723 -2.2367 H 1 LGD 0.0932
48 H22 1.1520 0.7142 -0.5006 H 1 LGD 0.4368
@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