@COMMENT
LIGANDBOX_ID = KSH2210-01879259-02
SOURCE = Kishida2210
IDNUMBER = 18510579
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS131-3305598
LIB = 1
MOLECULAR_FORMULA = C23H23N6O3F3
MOLECULAR_WEIGHT = 488.470
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 2
TPSA = 102.2400
HOMO = -12.9524
LUMO = -4.6938
mLOGS = -5.093
mLOGD = 2.654
mLOGPA = -5.164
@MOLECULE
KSH2210-01879259-02
59 62 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -3.7604 -0.0959 1.6888 C.ar 1 LGD 0.2457
2 N1 -2.0292 -0.4377 2.8951 N.ar 1 LGD -0.1988
3 N2 -2.0973 -1.3982 1.9027 N.ar 1 LGD 0.0056
4 N3 0.8001 -1.6095 0.7197 N.4 1 LGD -0.6668
5 N4 -3.0542 0.3712 2.7530 N.ar 1 LGD -0.2324
6 C2 -3.2189 -1.2004 1.1185 C.ar 1 LGD -0.1557
7 C3 -1.0884 -2.4838 1.8484 C.3 1 LGD 0.0496
8 C4 0.3614 -2.7390 -0.1276 C.3 1 LGD 0.0295
9 C5 -0.9738 -3.2112 0.4866 C.3 1 LGD -0.1146
10 C6 1.2502 4.2183 -1.3908 C.3 1 LGD 0.7129
11 C7 -5.0069 0.5365 1.1998 C.2 1 LGD 0.5590
12 C8 0.3440 -1.9625 2.0764 C.3 1 LGD 0.1029
13 C9 0.2565 -2.2893 -1.5864 C.2 1 LGD 0.6382
14 C10 1.6020 2.8192 -1.9060 C.ar 1 LGD -0.1779
15 C11 2.2579 -1.3975 0.6275 C.3 1 LGD 0.1805
16 N5 -0.5056 -1.1667 -1.8762 N.am 1 LGD -0.5894
17 O1 -5.5084 1.5160 1.7288 O.2 1 LGD -0.4636
18 C12 0.5740 1.9188 -2.2533 C.ar 1 LGD -0.0817
19 O2 0.8745 -2.8577 -2.4688 O.2 1 LGD -0.5041
20 N6 2.2183 2.2764 1.6182 N.ar 1 LGD -0.6277
21 C13 2.6351 -0.0899 1.3025 C.ar 1 LGD -0.3001
22 F1 2.2724 4.8023 -0.7269 F 1 LGD -0.2223
23 F2 0.2005 4.1920 -0.5403 F 1 LGD -0.2223
24 F3 0.9161 5.0443 -2.4053 F 1 LGD -0.2223
25 C14 -0.2450 -0.3462 -3.0623 C.3 1 LGD 0.1550
26 C15 0.8759 0.6290 -2.7269 C.ar 1 LGD -0.1643
27 O3 -5.5389 -0.0764 0.0969 O.3 1 LGD -0.4536
28 C16 1.9063 1.0907 1.0606 C.ar 1 LGD 0.4072
29 C17 2.9448 2.4136 -2.0509 C.ar 1 LGD -0.0631
30 C18 3.2497 1.1284 -2.5240 C.ar 1 LGD -0.1371
31 C19 3.2835 2.3300 2.4417 C.ar 1 LGD 0.4450
32 C20 3.7426 -0.0276 2.1633 C.ar 1 LGD -0.0556
33 C21 2.2199 0.2385 -2.8610 C.ar 1 LGD -0.1058
34 C22 -6.7464 0.4441 -0.4894 C.3 1 LGD 0.1343
35 C23 4.0720 1.2066 2.7429 C.ar 1 LGD -0.2248
36 H1 -3.5263 -1.8247 0.2912 H 1 LGD 0.2145
37 H2 -1.3379 -3.2082 2.6340 H 1 LGD 0.1282
38 H3 1.0968 -3.5434 -0.0645 H 1 LGD 0.1393
39 H4 -1.8157 -3.0154 -0.1850 H 1 LGD 0.1093
40 H5 -0.9344 -4.2966 0.6430 H 1 LGD 0.1093
41 H6 0.9745 -2.7610 2.4716 H 1 LGD 0.1333
42 H7 0.3744 -1.0983 2.7427 H 1 LGD 0.1333
43 H8 2.7720 -2.2407 1.0928 H 1 LGD 0.1093
44 H9 2.5406 -1.3611 -0.4266 H 1 LGD 0.1093
45 H10 -1.1042 -0.7889 -1.1571 H 1 LGD 0.3050
46 H11 -0.4651 2.2202 -2.1491 H 1 LGD 0.1507
47 H12 0.0388 -0.9713 -3.9189 H 1 LGD 0.0938
48 H13 -1.1533 0.2066 -3.3336 H 1 LGD 0.0938
49 H14 1.0403 1.0857 0.4010 H 1 LGD 0.0095
50 H15 3.7573 3.0900 -1.8001 H 1 LGD 0.1633
51 H16 4.2866 0.8231 -2.6322 H 1 LGD 0.1542
52 H17 3.5120 3.3038 2.8726 H 1 LGD 0.0552
53 H18 4.3376 -0.9125 2.3733 H 1 LGD 0.1519
54 H19 2.4679 -0.7540 -3.2267 H 1 LGD 0.1509
55 H20 -7.5727 0.3926 0.2309 H 1 LGD 0.0588
56 H21 -6.6029 1.4885 -0.7943 H 1 LGD 0.0588
57 H22 -7.0154 -0.1450 -1.3748 H 1 LGD 0.0588
58 H23 4.9236 1.2947 3.4112 H 1 LGD 0.1717
59 H24 0.3203 -0.7707 0.4219 H 1 LGD 0.4564
@BOND
1 2 5 2
2 3 6 1
3 4 12 1
4 1 5 1
5 1 6 2
6 3 7 1
7 8 9 1
8 7 9 1
9 10 14 1
10 1 11 1
11 7 12 1
12 8 13 1
13 14 18 ar
14 4 15 1
15 13 16 am
16 11 17 2
17 18 26 ar
18 13 19 2
19 20 28 ar
20 15 21 1
21 10 22 1
22 10 23 1
23 10 24 1
24 16 25 1
25 25 26 1
26 11 27 1
27 21 28 ar
28 29 30 ar
29 30 33 ar
30 31 35 ar
31 21 32 ar
32 26 33 ar
33 27 34 1
34 32 35 ar
35 2 3 1
36 4 8 1
37 20 31 ar
38 14 29 ar
39 6 36 1
40 7 37 1
41 8 38 1
42 9 39 1
43 9 40 1
44 12 41 1
45 12 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 18 46 1
50 25 47 1
51 25 48 1
52 28 49 1
53 29 50 1
54 30 51 1
55 31 52 1
56 32 53 1
57 33 54 1
58 34 55 1
59 34 56 1
60 34 57 1
61 35 58 1
62 4 59 1