@COMMENT
LIGANDBOX_ID = HTS1710-04076235-02
SOURCE = Namiki1710
SOURCE_ID = NS-019365397-0000
MOLECULAR_FORMULA = C26H29N4O3S
MOLECULAR_WEIGHT = 477.608
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 67.1800
HOMO = -10.1710
LUMO = -3.9107
LOGP = 5.365
LOGS = -7.078
@MOLECULE
HTS1710-04076235-02
63 67 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.5560 -4.6323 -3.7055 N.ar 1 LGD -0.6661
2 C1 0.5084 -5.4133 -3.6911 C.ar 1 LGD 0.4772
3 N2 1.6654 6.0009 4.1815 N.am 1 LGD -0.3867
4 C2 -0.2197 -3.3161 -3.7467 C.ar 1 LGD 0.2353
5 S1 2.0223 -4.4865 -3.7141 S.3 1 LGD 0.0586
6 N3 -1.7515 0.3425 -0.3412 N.am 1 LGD -0.5200
7 C3 3.0481 6.0101 4.1323 C.2 1 LGD 0.7092
8 C4 -1.8632 1.2383 0.7330 C.2 1 LGD 0.6362
9 C5 1.1061 -2.9859 -3.7673 C.ar 1 LGD -0.2353
10 N4 -1.1056 -1.3012 -2.6499 N.4 1 LGD -0.6809
11 C6 0.8119 4.8865 3.9278 C.ar 1 LGD 0.0773
12 C7 -1.2761 -2.2423 -3.7786 C.3 1 LGD 0.1140
13 C8 0.4626 -6.8858 -3.6672 C.ar 1 LGD -0.1716
14 C9 -1.8123 0.8831 -1.7247 C.3 1 LGD 0.0760
15 C10 -1.1262 -1.0011 -0.1858 C.3 1 LGD 0.0760
16 O1 3.7544 5.0230 4.0225 O.2 1 LGD -0.6162
17 C11 -1.6186 0.6638 2.1466 C.3 1 LGD 0.0768
18 O2 -2.1647 2.4089 0.5649 O.2 1 LGD -0.5271
19 C12 -0.3849 4.7302 4.6530 C.ar 1 LGD -0.1432
20 C13 1.1355 3.9453 2.9306 C.ar 1 LGD -0.1432
21 O3 -1.7902 1.6618 3.1772 O.3 1 LGD -0.2953
22 C14 -1.3973 -1.9656 -1.3638 C.3 1 LGD 0.0890
23 C15 -2.0543 -0.1847 -2.8130 C.3 1 LGD 0.0890
24 C16 -0.9129 2.7081 3.3980 C.ar 1 LGD 0.0693
25 C17 1.1146 7.3505 4.3327 C.3 1 LGD 0.0853
26 C18 0.2841 2.8604 2.6672 C.ar 1 LGD -0.1353
27 C19 -1.2384 3.6466 4.3903 C.ar 1 LGD -0.1353
28 C20 3.5715 7.4361 4.2310 C.3 1 LGD -0.1568
29 C21 2.3084 8.3237 4.2567 C.3 1 LGD -0.0946
30 C22 -0.7766 -7.5634 -3.6785 C.ar 1 LGD -0.0962
31 C23 1.6503 -7.6497 -3.6360 C.ar 1 LGD -0.0962
32 C24 1.5979 -9.0530 -3.6141 C.ar 1 LGD -0.1256
33 C25 -0.8259 -8.9669 -3.6589 C.ar 1 LGD -0.1256
34 C26 0.3609 -9.7128 -3.6257 C.ar 1 LGD -0.0927
35 H1 1.5911 -2.0197 -3.8066 H 1 LGD 0.1964
36 H2 -2.2691 -2.6921 -3.7218 H 1 LGD 0.1084
37 H3 -1.2015 -1.6881 -4.7159 H 1 LGD 0.1084
38 H4 -0.8634 1.3926 -1.9352 H 1 LGD 0.0881
39 H5 -2.6143 1.6294 -1.7899 H 1 LGD 0.0881
40 H6 -0.0419 -0.8658 -0.0839 H 1 LGD 0.0881
41 H7 -1.4951 -1.4828 0.7273 H 1 LGD 0.0881
42 H8 -2.3445 -0.1426 2.3066 H 1 LGD 0.0821
43 H9 -0.6121 0.2310 2.1995 H 1 LGD 0.0821
44 H10 -0.6549 5.4430 5.4266 H 1 LGD 0.1597
45 H11 2.0424 4.0574 2.3441 H 1 LGD 0.1597
46 H12 -0.7722 -2.8546 -1.2607 H 1 LGD 0.1117
47 H13 -2.4451 -2.2717 -1.3544 H 1 LGD 0.1117
48 H14 -3.0728 -0.5692 -2.7314 H 1 LGD 0.1117
49 H15 -1.9251 0.2628 -3.8002 H 1 LGD 0.1117
50 H16 0.3919 7.5540 3.5321 H 1 LGD 0.0554
51 H17 0.6187 7.4360 5.3078 H 1 LGD 0.0554
52 H18 0.5648 2.1558 1.8914 H 1 LGD 0.1379
53 H19 -2.1584 3.5353 4.9574 H 1 LGD 0.1379
54 H20 4.1588 7.5541 5.1502 H 1 LGD 0.0889
55 H21 4.2008 7.6658 3.3618 H 1 LGD 0.0889
56 H22 2.2471 8.9253 3.3406 H 1 LGD 0.0648
57 H23 2.3181 9.0059 5.1164 H 1 LGD 0.0648
58 H24 -1.7091 -7.0066 -3.7058 H 1 LGD 0.1393
59 H25 2.6229 -7.1678 -3.6267 H 1 LGD 0.1393
60 H26 2.5187 -9.6290 -3.5885 H 1 LGD 0.1497
61 H27 -1.7855 -9.4760 -3.6699 H 1 LGD 0.1497
62 H28 0.3223 -10.7984 -3.6096 H 1 LGD 0.1511
63 H29 -0.1592 -0.9455 -2.6457 H 1 LGD 0.4556
@BOND
1 1 2 2
2 3 11 1
3 1 4 1
4 2 5 1
5 6 15 1
6 3 7 am
7 6 8 am
8 4 9 2
9 10 12 1
10 11 20 ar
11 4 12 1
12 2 13 1
13 14 23 1
14 15 22 1
15 7 16 2
16 8 17 1
17 8 18 2
18 19 27 ar
19 20 26 ar
20 17 21 1
21 10 22 1
22 10 23 1
23 21 24 1
24 3 25 1
25 24 26 ar
26 24 27 ar
27 7 28 1
28 25 29 1
29 13 30 ar
30 13 31 ar
31 31 32 ar
32 30 33 ar
33 32 34 ar
34 5 9 1
35 6 14 1
36 33 34 ar
37 11 19 ar
38 28 29 1
39 9 35 1
40 12 36 1
41 12 37 1
42 14 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 17 42 1
47 17 43 1
48 19 44 1
49 20 45 1
50 22 46 1
51 22 47 1
52 23 48 1
53 23 49 1
54 25 50 1
55 25 51 1
56 26 52 1
57 27 53 1
58 28 54 1
59 28 55 1
60 29 56 1
61 29 57 1
62 30 58 1
63 31 59 1
64 32 60 1
65 33 61 1
66 34 62 1
67 10 63 1