@COMMENT
LIGANDBOX_ID = HTS1610-01032368-01
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
HTS1610-01032368-01
84 89 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 3.3912 0.1214 -0.0502 C.3 1 LGD 0.1730
2 N1 4.5554 1.0022 -0.0873 N.am 1 LGD -0.2915
3 C2 2.0979 0.9269 -0.2674 C.2 1 LGD -0.2521
4 C3 3.5367 -0.9637 -1.1104 C.ar 1 LGD -0.1084
5 C4 4.4619 2.2301 -0.7365 C.2 1 LGD -0.0193
6 C5 5.8852 0.5827 -0.0287 C.2 1 LGD 0.3439
7 C6 2.1554 2.1945 -0.7355 C.2 1 LGD 0.1211
8 C7 0.8371 0.1943 0.0801 C.2 1 LGD 0.3653
9 C8 3.7450 -2.2915 -0.7206 C.ar 1 LGD -0.0763
10 C9 3.4681 -0.6541 -2.4746 C.ar 1 LGD -0.0763
11 S1 5.9103 2.8423 -1.4009 S.3 1 LGD 0.4914
12 N2 3.3131 2.7369 -1.0062 N.2 1 LGD -0.2608
13 C10 6.7480 1.4530 -0.8811 C.2 1 LGD -0.4656
14 O1 6.2485 -0.3594 0.7425 O.2 1 LGD -0.3072
15 C11 0.9274 3.0396 -1.0364 C.3 1 LGD -0.1637
16 O2 -0.3568 0.8465 0.0893 O.3 1 LGD -0.2724
17 O3 0.8945 -1.0341 0.3709 O.2 1 LGD -0.3894
18 C12 3.8648 -3.2989 -1.6799 C.ar 1 LGD -0.1516
19 C13 3.5882 -1.6612 -3.4337 C.ar 1 LGD -0.1516
20 C14 8.1957 1.2773 -1.2053 C.2 1 LGD 0.0918
21 C15 -1.6237 0.1885 0.3584 C.3 1 LGD 0.0557
22 C16 3.7738 -2.9898 -3.0386 C.ar 1 LGD 0.0510
23 C17 8.8909 -0.0355 -1.0638 C.ar 1 LGD -0.2034
24 C18 -2.7404 1.1869 0.0197 C.3 1 LGD -0.2244
25 C19 -1.7310 -0.2313 1.8366 C.3 1 LGD -0.2244
26 O4 3.8846 -4.0029 -3.9778 O.3 1 LGD -0.2244
27 C20 10.3616 -0.2696 -1.0854 C.ar 1 LGD -0.0180
28 C21 8.2808 -1.2855 -1.0631 C.ar 1 LGD -0.0245
29 C22 2.6283 -4.2620 -4.6487 C.3 1 LGD -0.0657
30 C23 11.5471 0.6618 -1.0543 C.ar 1 LGD -0.0141
31 N3 10.5212 -1.6107 -1.0480 N.ar 1 LGD -0.0735
32 N4 9.3034 -2.1914 -1.0358 N.ar 1 LGD -0.0395
33 C24 12.8122 0.1693 -1.4040 C.ar 1 LGD -0.0966
34 C25 11.4189 1.9981 -0.6569 C.ar 1 LGD -0.1058
35 C26 9.0673 -3.5522 -1.0092 C.ar 1 LGD 0.0461
36 C27 13.9374 1.0008 -1.3847 C.ar 1 LGD -0.0904
37 C28 12.5343 2.8380 -0.6606 C.ar 1 LGD -0.1461
38 C29 7.7675 -4.0929 -0.9838 C.ar 1 LGD -0.1305
39 C30 10.1851 -4.4045 -0.9957 C.ar 1 LGD -0.1305
40 C31 13.7894 2.3514 -1.0356 C.ar 1 LGD 0.0559
41 C32 15.2955 0.4244 -1.7477 C.3 1 LGD -0.1702
42 C33 7.6022 -5.4797 -0.9486 C.ar 1 LGD -0.1173
43 C34 10.0014 -5.7881 -0.9595 C.ar 1 LGD -0.1173
44 O5 14.8758 3.2133 -1.0297 O.3 1 LGD -0.2169
45 C35 8.7133 -6.3249 -0.9364 C.ar 1 LGD -0.1342
46 C36 15.0746 3.8281 -2.3249 C.3 1 LGD 0.0123
47 C37 16.2706 4.7536 -2.2697 C.2 1 LGD -0.1747
48 C38 17.4991 4.2760 -2.3777 C.2 1 LGD -0.1906
49 H1 3.3438 -0.3391 0.9374 H 1 LGD 0.1081
50 H2 3.8073 -2.5454 0.3277 H 1 LGD 0.1400
51 H3 3.3187 0.3665 -2.7950 H 1 LGD 0.1400
52 H4 1.2119 3.9514 -1.5613 H 1 LGD 0.0979
53 H5 0.4343 3.3376 -0.1119 H 1 LGD 0.0979
54 H6 0.2346 2.5053 -1.6848 H 1 LGD 0.0979
55 H7 4.0180 -4.3220 -1.3690 H 1 LGD 0.1405
56 H8 3.5335 -1.4099 -4.4828 H 1 LGD 0.1405
57 H9 8.7397 2.1203 -1.6021 H 1 LGD 0.1510
58 H10 -1.7172 -0.6859 -0.2876 H 1 LGD 0.0970
59 H11 -2.6470 1.5094 -1.0166 H 1 LGD 0.0872
60 H12 -2.6755 2.0603 0.6684 H 1 LGD 0.0872
61 H13 -3.7151 0.7187 0.1521 H 1 LGD 0.0872
62 H14 -2.7309 -0.6117 2.0423 H 1 LGD 0.0872
63 H15 -1.5356 0.6203 2.4870 H 1 LGD 0.0872
64 H16 -1.0193 -1.0224 2.0645 H 1 LGD 0.0872
65 H17 7.2385 -1.5532 -1.1227 H 1 LGD 0.2018
66 H18 1.8681 -4.5286 -3.9132 H 1 LGD 0.0771
67 H19 2.7623 -5.0904 -5.3441 H 1 LGD 0.0771
68 H20 2.3096 -3.3781 -5.2019 H 1 LGD 0.0771
69 H21 12.9301 -0.8641 -1.6958 H 1 LGD 0.1527
70 H22 10.4743 2.3987 -0.3273 H 1 LGD 0.1366
71 H23 12.4267 3.8715 -0.3649 H 1 LGD 0.1479
72 H24 6.8743 -3.4924 -0.9837 H 1 LGD 0.1530
73 H25 11.1955 -4.0229 -1.0113 H 1 LGD 0.1530
74 H26 16.0763 0.8933 -1.1500 H 1 LGD 0.0880
75 H27 15.4950 0.5984 -2.8039 H 1 LGD 0.0880
76 H28 15.3117 -0.6473 -1.5527 H 1 LGD 0.0880
77 H29 6.6076 -5.9012 -0.9283 H 1 LGD 0.1418
78 H30 10.8591 -6.4450 -0.9482 H 1 LGD 0.1418
79 H31 8.5763 -7.3961 -0.9073 H 1 LGD 0.1384
80 H32 14.1907 4.4067 -2.5956 H 1 LGD 0.0772
81 H33 15.2483 3.0588 -3.0786 H 1 LGD 0.0772
82 H34 16.1204 5.8157 -2.1404 H 1 LGD 0.1304
83 H35 17.6710 3.2166 -2.5056 H 1 LGD 0.1153
84 H36 18.3464 4.9451 -2.3370 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