@COMMENT
LIGANDBOX_ID = HTS1610-01032367-01
SOURCE = Namiki1610
SOURCE_ID = NS-006267934-0000
MOLECULAR_FORMULA = C38H36N4O5S
MOLECULAR_WEIGHT = 660.794
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 7
HOMO = -8.2461
LUMO = -1.5291
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -10.8989
LOGP = 5.4710
NOTE =
@MOLECULE
HTS1610-01032367-01
84 89 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 3.3271 0.1507 0.0250 C.3 1 LGD 0.1730
2 N1 2.1038 0.9173 -0.2085 N.am 1 LGD -0.2915
3 C2 4.5652 1.0683 0.0018 C.2 1 LGD -0.2521
4 C3 3.4424 -0.9436 -1.0255 C.ar 1 LGD -0.1084
5 C4 2.1411 2.3044 -0.1424 C.2 1 LGD -0.0193
6 C5 0.7975 0.4595 -0.0271 C.2 1 LGD 0.3439
7 C6 4.4361 2.4019 -0.1794 C.2 1 LGD 0.1211
8 C7 5.8756 0.3709 0.1887 C.2 1 LGD 0.3653
9 C8 3.5631 -2.2779 -0.6306 C.ar 1 LGD -0.0763
10 C9 3.4031 -0.6107 -2.4864 C.ar 1 LGD -0.0763
11 S1 0.6955 3.0799 0.3283 S.3 1 LGD 0.4914
12 N2 3.2485 2.9270 -0.3220 N.2 1 LGD -0.2608
13 C10 -0.0854 1.5685 0.4476 C.2 1 LGD -0.4656
14 O1 0.4581 -0.7192 -0.3579 O.2 1 LGD -0.3072
15 C11 5.6063 3.3738 -0.1178 C.3 1 LGD -0.1637
16 O2 7.0211 0.9480 -0.2660 O.3 1 LGD -0.2724
17 O3 5.9023 -0.7670 0.7376 O.2 1 LGD -0.3894
18 C12 3.6619 -3.3632 -1.6520 C.ar 1 LGD -0.1516
19 C13 3.4698 -1.6258 -3.4395 C.ar 1 LGD -0.1516
20 C14 -1.5229 1.4954 0.8550 C.2 1 LGD 0.0918
21 C15 8.3097 0.2803 -0.2038 C.3 1 LGD 0.0557
22 C16 3.5970 -3.0552 -3.0097 C.ar 1 LGD 0.0510
23 C17 -2.2009 0.2084 1.1952 C.ar 1 LGD -0.2034
24 C18 9.3947 1.3200 -0.5202 C.3 1 LGD -0.2244
25 C19 8.3696 -0.8737 -1.2230 C.3 1 LGD -0.2244
26 O4 3.6804 -4.0746 -3.9439 O.3 1 LGD -0.2244
27 C20 -3.6698 -0.0337 1.2910 C.ar 1 LGD -0.0180
28 C21 -1.5733 -0.9584 1.6196 C.ar 1 LGD -0.0245
29 C22 2.4312 -4.2674 -4.6467 C.3 1 LGD -0.0657
30 C23 -4.8790 0.7965 0.9440 C.ar 1 LGD -0.0141
31 N3 -3.8077 -1.3151 1.6963 N.ar 1 LGD -0.0735
32 N4 -2.5809 -1.8423 1.8777 N.ar 1 LGD -0.0395
33 C24 -6.2302 0.3243 1.3984 C.ar 1 LGD -0.0966
34 C25 -4.7878 1.9543 0.1663 C.ar 1 LGD -0.1058
35 C26 -2.3255 -3.1371 2.2759 C.ar 1 LGD 0.0461
36 C27 -7.3844 1.0447 1.0852 C.ar 1 LGD -0.0904
37 C28 -6.0143 2.7580 -0.1242 C.ar 1 LGD -0.1461
38 C29 -1.0234 -3.6499 2.3968 C.ar 1 LGD -0.1305
39 C30 -3.5160 -4.0160 2.5463 C.ar 1 LGD -0.1305
40 C31 -7.2634 2.3389 0.3332 C.ar 1 LGD 0.0559
41 C32 -8.7392 0.5037 1.5030 C.3 1 LGD -0.1702
42 C33 -0.8348 -5.0790 2.7958 C.ar 1 LGD -0.1173
43 C34 -3.3216 -5.3457 2.9153 C.ar 1 LGD -0.1173
44 O5 -8.3767 3.1189 0.0610 O.3 1 LGD -0.2169
45 C35 -1.9375 -5.8950 3.0426 C.ar 1 LGD -0.1342
46 C36 -8.7559 3.9261 1.2009 C.3 1 LGD 0.0123
47 C37 -9.8966 4.8425 0.8136 C.2 1 LGD -0.1747
48 C38 -11.1526 4.5008 1.0469 C.2 1 LGD -0.1906
49 H1 3.2638 -0.3038 1.0147 H 1 LGD 0.1081
50 H2 3.5900 -2.5337 0.4186 H 1 LGD 0.1400
51 H3 3.3128 0.4175 -2.8052 H 1 LGD 0.1400
52 H4 5.2496 4.3810 0.0975 H 1 LGD 0.0979
53 H5 6.1221 3.4070 -1.0768 H 1 LGD 0.0979
54 H6 6.3021 3.1155 0.6788 H 1 LGD 0.0979
55 H7 3.7703 -4.3900 -1.3348 H 1 LGD 0.1405
56 H8 3.4352 -1.3782 -4.4902 H 1 LGD 0.1405
57 H9 -2.0766 2.4179 0.9267 H 1 LGD 0.1510
58 H10 8.4686 -0.1033 0.8050 H 1 LGD 0.0970
59 H11 9.3393 2.1411 0.1936 H 1 LGD 0.0872
60 H12 9.2582 1.7155 -1.5265 H 1 LGD 0.0872
61 H13 10.3814 0.8636 -0.4496 H 1 LGD 0.0872
62 H14 9.3634 -1.3200 -1.2200 H 1 LGD 0.0872
63 H15 8.1512 -0.5049 -2.2246 H 1 LGD 0.0872
64 H16 7.6503 -1.6502 -0.9686 H 1 LGD 0.0872
65 H17 -0.5298 -1.1770 1.7754 H 1 LGD 0.2018
66 H18 1.6392 -4.4919 -3.9311 H 1 LGD 0.0771
67 H19 2.5398 -5.1041 -5.3366 H 1 LGD 0.0771
68 H20 2.1760 -3.3690 -5.2091 H 1 LGD 0.0771
69 H21 -6.3208 -0.5949 1.9588 H 1 LGD 0.1527
70 H22 -3.8508 2.2834 -0.2504 H 1 LGD 0.1366
71 H23 -5.9289 3.6769 -0.6858 H 1 LGD 0.1479
72 H24 -0.1367 -3.0728 2.1971 H 1 LGD 0.1530
73 H25 -4.5256 -3.6419 2.4606 H 1 LGD 0.1530
74 H26 -9.5078 0.8353 0.8062 H 1 LGD 0.0880
75 H27 -8.9805 0.8582 2.5039 H 1 LGD 0.0880
76 H28 -8.7200 -0.5857 1.5037 H 1 LGD 0.0880
77 H29 0.1629 -5.4828 2.8860 H 1 LGD 0.1418
78 H30 -4.1731 -5.9815 3.1086 H 1 LGD 0.1418
79 H31 -1.7917 -6.9273 3.3250 H 1 LGD 0.1384
80 H32 -7.9086 4.5365 1.5156 H 1 LGD 0.0772
81 H33 -9.0649 3.2840 2.0265 H 1 LGD 0.0772
82 H34 -9.6826 5.7894 0.3397 H 1 LGD 0.1304
83 H35 -11.3923 3.5586 1.5186 H 1 LGD 0.1153
84 H36 -11.9551 5.1668 0.7649 H 1 LGD 0.1153
@BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 am
6 3 7 2
7 3 8 1
8 4 9 ar
9 4 10 ar
10 5 11 1
11 5 12 2
12 6 13 1
13 6 14 2
14 7 15 1
15 8 16 1
16 8 17 2
17 9 18 ar
18 10 19 ar
19 13 20 2
20 16 21 1
21 18 22 ar
22 20 23 1
23 21 24 1
24 21 25 1
25 22 26 1
26 23 27 1
27 23 28 2
28 26 29 1
29 27 30 1
30 27 31 2
31 28 32 1
32 30 33 ar
33 30 34 ar
34 32 35 1
35 33 36 ar
36 34 37 ar
37 35 38 ar
38 35 39 ar
39 36 40 ar
40 36 41 1
41 38 42 ar
42 39 43 ar
43 40 44 1
44 42 45 ar
45 44 46 1
46 46 47 1
47 47 48 2
48 7 12 1
49 11 13 1
50 19 22 ar
51 31 32 1
52 37 40 ar
53 43 45 ar
54 1 49 1
55 9 50 1
56 10 51 1
57 15 52 1
58 15 53 1
59 15 54 1
60 18 55 1
61 19 56 1
62 20 57 1
63 21 58 1
64 24 59 1
65 24 60 1
66 24 61 1
67 25 62 1
68 25 63 1
69 25 64 1
70 28 65 1
71 29 66 1
72 29 67 1
73 29 68 1
74 33 69 1
75 34 70 1
76 37 71 1
77 38 72 1
78 39 73 1
79 41 74 1
80 41 75 1
81 41 76 1
82 42 77 1
83 43 78 1
84 45 79 1
85 46 80 1
86 46 81 1
87 47 82 1
88 48 83 1
89 48 84 1