@COMMENT
LIGANDBOX_ID = KSH2017-03996699-01
SOURCE = Kishida2017
SOURCE_ID = KL-008-0212-748
Molecular_Formula = C20H23F3N4O
Num_H_Acceptors = 4
Num_H_Donors = 2
Molecular_Weight = 392.41802
MOLECULAR_FORMULA = C20H23N4OF3
MOLECULAR_WEIGHT = 392.425
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 66.9100
HOMO = -8.9330
LUMO = -0.3204
LOGP = 5.099
LOGS = -5.927
@MOLECULE
KSH2017-03996699-01
51 53 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -3.0768 -0.0058 -1.2098 C.3 1 LGD -0.0249
2 C2 -3.3028 -0.6348 -2.6328 C.3 1 LGD -0.0831
3 C3 -4.8298 -0.4608 -2.3598 C.3 1 LGD -0.0943
4 C4 -4.4178 0.7692 -1.4928 C.3 1 LGD -0.0831
5 C5 0.4322 2.5782 -1.1578 C.ar 1 LGD -0.0841
6 C6 0.5172 1.2912 -1.7268 C.ar 1 LGD -0.1688
7 C7 -0.6288 0.4752 -1.7458 C.ar 1 LGD -0.0814
8 C8 -1.8538 0.9252 -1.2138 C.ar 1 LGD -0.0695
9 C9 -1.9148 2.2092 -0.6368 C.ar 1 LGD -0.0926
10 C10 -0.7778 3.0302 -0.6118 C.ar 1 LGD -0.1355
11 C11 -2.9758 -0.9568 0.0112 C.3 1 LGD -0.1275
12 C12 -3.0588 -0.1848 1.3452 C.2 1 LGD 0.6684
13 O1 -4.1398 0.1052 1.8242 O.2 1 LGD -0.6132
14 C13 1.8212 0.7732 -2.3388 C.3 1 LGD 0.6874
15 F1 2.8912 1.5342 -2.0208 F 1 LGD -0.2385
16 F2 1.7502 0.7412 -3.6868 F 1 LGD -0.2385
17 F3 2.1002 -0.4838 -1.9288 F 1 LGD -0.2385
18 C14 -0.6508 -0.1968 1.9382 C.ar 1 LGD -0.2678
19 C15 0.4462 0.6622 2.1192 C.ar 1 LGD 0.4600
20 N1 1.7142 0.2052 2.1442 N.ar 1 LGD -0.7407
21 C16 1.8942 -1.1288 1.9962 C.ar 1 LGD 0.8739
22 N2 0.9032 -2.0338 1.8382 N.ar 1 LGD -0.7407
23 C17 -0.3618 -1.5698 1.8182 C.ar 1 LGD 0.4600
24 N3 -1.9398 0.3162 2.0032 N.am 1 LGD -0.4708
25 N4 3.1732 -1.6478 2.0582 N.pl3 1 LGD -0.8189
26 C18 4.4162 -0.8628 1.9052 C.3 1 LGD 0.2089
27 C19 4.6132 -0.4638 0.4252 C.3 1 LGD -0.1148
28 C20 5.6012 -1.7058 2.4262 C.3 1 LGD -0.1148
29 H1 -2.9288 -0.0338 -3.4708 H 1 LGD 0.0621
30 H2 -2.9568 -1.6658 -2.7618 H 1 LGD 0.0621
31 H3 -5.4488 -0.2408 -3.2358 H 1 LGD 0.0531
32 H4 -5.2948 -1.2828 -1.8018 H 1 LGD 0.0531
33 H5 -4.3078 1.6972 -2.0678 H 1 LGD 0.0621
34 H6 -5.0538 0.9722 -0.6258 H 1 LGD 0.0621
35 H7 1.2982 3.2332 -1.1338 H 1 LGD 0.1523
36 H8 -0.5658 -0.5208 -2.1768 H 1 LGD 0.1488
37 H9 -2.8378 2.5712 -0.1938 H 1 LGD 0.1563
38 H10 -0.8348 4.0182 -0.1658 H 1 LGD 0.1436
39 H11 -3.7868 -1.6958 0.0002 H 1 LGD 0.0733
40 H12 -2.0508 -1.5338 -0.0628 H 1 LGD 0.0733
41 H13 0.3122 1.7352 2.2502 H 1 LGD 0.0316
42 H14 -1.1468 -2.3218 1.7532 H 1 LGD 0.0316
43 H15 -2.0758 1.1472 2.5612 H 1 LGD 0.3284
44 H16 3.2932 -2.5808 1.6912 H 1 LGD 0.4292
45 H17 4.3512 0.0482 2.5122 H 1 LGD 0.0856
46 H18 5.5552 0.0822 0.2912 H 1 LGD 0.0458
47 H19 4.6322 -1.3488 -0.2248 H 1 LGD 0.0458
48 H20 3.7982 0.1902 0.0922 H 1 LGD 0.0458
49 H21 5.7082 -2.6348 1.8522 H 1 LGD 0.0458
50 H22 6.5412 -1.1438 2.3462 H 1 LGD 0.0458
51 H23 5.4552 -1.9688 3.4812 H 1 LGD 0.0458
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 1 4 1
5 5 6 ar
6 6 7 ar
7 7 8 ar
8 8 9 ar
9 9 10 ar
10 5 10 ar
11 1 8 1
12 1 11 1
13 11 12 1
14 12 13 2
15 6 14 1
16 14 15 1
17 14 16 1
18 14 17 1
19 18 19 ar
20 19 20 ar
21 20 21 ar
22 21 22 ar
23 22 23 ar
24 18 23 ar
25 18 24 1
26 21 25 1
27 25 26 1
28 26 27 1
29 26 28 1
30 12 24 am
31 2 29 1
32 2 30 1
33 3 31 1
34 3 32 1
35 4 33 1
36 4 34 1
37 5 35 1
38 7 36 1
39 9 37 1
40 10 38 1
41 11 39 1
42 11 40 1
43 19 41 1
44 23 42 1
45 24 43 1
46 25 44 1
47 26 45 1
48 27 46 1
49 27 47 1
50 27 48 1
51 28 49 1
52 28 50 1
53 28 51 1