@COMMENT
LIGANDBOX_ID = HTS1610-06400502-01
SOURCE = Namiki1610
SOURCE_ID = NS-019767434-0000
MOLECULAR_FORMULA = C22H21N4OF3
MOLECULAR_WEIGHT = 414.431
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 3
HOMO = -9.6257
LUMO = -0.6619
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -4.9078
LOGP = 4.2002
NOTE =
@MOLECULE
HTS1610-06400502-01
51 54 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.6286 -1.2570 0.5626 N.ar 1 LGD -0.1020
2 C1 -1.9673 -1.5256 0.6220 C.ar 1 LGD -0.0150
3 N2 0.0943 -2.2611 1.1053 N.ar 1 LGD -0.0939
4 C2 -2.1065 -2.7504 1.2542 C.ar 1 LGD -0.2287
5 C3 6.2169 -7.7193 4.1660 C.3 1 LGD 0.4765
6 C4 -0.7396 -3.2318 1.5513 C.ar 1 LGD -0.1305
7 C5 1.7542 -5.6589 2.9743 C.2 1 LGD 0.3478
8 C6 5.4011 -6.6339 3.4713 C.ar 1 LGD -0.1997
9 C7 3.2601 -5.6114 2.8793 C.ar 1 LGD -0.1311
10 N3 1.1149 -4.6566 2.3222 N.am 1 LGD -0.3794
11 C8 3.9993 -6.6143 3.5228 C.ar 1 LGD -0.0213
12 C9 -3.0824 -0.6205 0.1746 C.ar 1 LGD 0.0169
13 C10 -0.0137 -0.0073 0.0565 C.3 1 LGD 0.0508
14 O1 1.1065 -6.5442 3.5993 O.2 1 LGD -0.3793
15 N4 -5.2285 0.9856 -0.5914 N.ar 1 LGD -0.1657
16 C11 -0.3421 -4.5011 2.2766 C.3 1 LGD 0.0844
17 F1 7.0001 -7.1512 5.1371 F 1 LGD -0.1534
18 F2 7.0287 -8.3413 3.2527 F 1 LGD -0.1534
19 F3 5.4217 -8.6708 4.7525 F 1 LGD -0.1534
20 C12 6.0661 -5.6253 2.7653 C.ar 1 LGD -0.0490
21 C13 3.9504 -4.6101 2.1759 C.ar 1 LGD -0.0860
22 C14 5.3445 -4.6203 2.1221 C.ar 1 LGD -0.1451
23 C15 -5.2805 0.3129 0.5984 C.ar 1 LGD -0.0590
24 C16 -4.1455 0.8653 -1.4189 C.ar 1 LGD -0.0590
25 C17 -4.2081 -0.4957 0.9832 C.ar 1 LGD -0.1667
26 C18 -3.0714 0.0514 -1.0465 C.ar 1 LGD -0.1667
27 C19 1.5268 0.0028 0.0628 C.3 1 LGD -0.1692
28 C20 -0.3298 1.2146 0.9315 C.3 1 LGD -0.1692
29 C21 0.6479 2.2683 0.4003 C.3 1 LGD -0.1651
30 C22 1.9119 1.4890 0.0036 C.3 1 LGD -0.1651
31 H1 -3.0321 -3.2547 1.4900 H 1 LGD 0.1657
32 H2 1.6771 -3.9725 1.8389 H 1 LGD 0.2432
33 H3 3.4716 -7.3844 4.0665 H 1 LGD 0.1738
34 H4 -0.3403 0.1787 -0.9642 H 1 LGD 0.1080
35 H5 -0.7818 -5.3558 1.7619 H 1 LGD 0.1080
36 H6 -0.7347 -4.4624 3.2932 H 1 LGD 0.1080
37 H7 7.1457 -5.6190 2.7144 H 1 LGD 0.1485
38 H8 3.4265 -3.8162 1.6652 H 1 LGD 0.1399
39 H9 5.8678 -3.8464 1.5794 H 1 LGD 0.1458
40 H10 -6.1849 0.4624 1.1755 H 1 LGD 0.1726
41 H11 -4.2102 1.4231 -2.3450 H 1 LGD 0.1726
42 H12 -4.2576 -1.0222 1.9252 H 1 LGD 0.1434
43 H13 -2.2502 -0.0623 -1.7359 H 1 LGD 0.1434
44 H14 1.9144 -0.4144 0.9925 H 1 LGD 0.1008
45 H15 1.9325 -0.5514 -0.7833 H 1 LGD 0.1008
46 H16 -1.3625 1.5435 0.8254 H 1 LGD 0.1008
47 H17 -0.1132 1.0075 1.9811 H 1 LGD 0.1008
48 H18 0.2237 2.7448 -0.4840 H 1 LGD 0.0886
49 H19 0.8621 3.0270 1.1526 H 1 LGD 0.0886
50 H20 2.7254 1.6919 0.7003 H 1 LGD 0.0886
51 H21 2.2229 1.7684 -1.0033 H 1 LGD 0.0886
@BOND
1 1 2 1
2 1 3 1
3 2 4 2
4 5 8 1
5 3 6 2
6 7 10 am
7 8 11 ar
8 7 9 1
9 10 16 1
10 9 11 ar
11 2 12 1
12 1 13 1
13 7 14 2
14 15 24 ar
15 6 16 1
16 5 17 1
17 5 18 1
18 5 19 1
19 20 22 ar
20 9 21 ar
21 21 22 ar
22 23 25 ar
23 24 26 ar
24 12 25 ar
25 12 26 ar
26 13 27 1
27 13 28 1
28 28 29 1
29 27 30 1
30 4 6 1
31 29 30 1
32 15 23 ar
33 8 20 ar
34 4 31 1
35 10 32 1
36 11 33 1
37 13 34 1
38 16 35 1
39 16 36 1
40 20 37 1
41 21 38 1
42 22 39 1
43 23 40 1
44 24 41 1
45 25 42 1
46 26 43 1
47 27 44 1
48 27 45 1
49 28 46 1
50 28 47 1
51 29 48 1
52 29 49 1
53 30 50 1
54 30 51 1