@COMMENT
LIGANDBOX_ID = KSH2016-01024062-01
SOURCE = Kishida2016
SOURCE_ID = KS122-1104968
SUPPLIER = ChemDiv
IDNUMBER = V010-8033
MOLECULAR_FORMULA = C31H38N4O5S
MOLECULAR_WEIGHT = 578.733
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 5
HOMO = -8.7446
LUMO = -1.0608
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -6.9249
LOGP = 3.3763
NOTE = ChemDiv_V010-8033;
@MOLECULE
KSH2016-01024062-01
79 82 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 1.6872 3.6347 -0.2110 N.am 1 LGD -0.3577
2 C1 2.7590 4.4917 -0.1865 C.2 1 LGD 0.4177
3 N2 3.9902 3.9136 -0.2594 N.am 1 LGD -0.3333
4 O1 2.6071 5.7411 -0.0845 O.2 1 LGD -0.4091
5 C2 5.2850 4.4724 -0.1986 C.ar 1 LGD 0.0786
6 C3 6.3994 3.5495 0.1844 C.ar 1 LGD -0.1574
7 C4 5.5636 5.8037 -0.5289 C.ar 1 LGD -0.1574
8 N3 -1.5294 -2.3289 1.3419 N.pl3 1 LGD -0.7513
9 C5 -1.9803 -2.9562 4.0001 C.ar 1 LGD -0.7097
10 S1 -2.7975 -2.6749 2.4527 S.O2 1 LGD 2.5471
11 O2 -3.3884 -3.9724 2.0197 O.2 1 LGD -0.8580
12 O3 -3.6361 -1.4476 2.5676 O.2 1 LGD -0.8580
13 C6 -1.3957 -4.1948 4.2719 C.ar 1 LGD -0.0126
14 C7 -1.9098 -1.8510 5.0071 C.ar 1 LGD -0.0126
15 O4 0.5067 -5.2853 0.3191 O.3 1 LGD -0.3060
16 C8 -0.3457 -3.1996 1.2057 C.3 1 LGD -0.0109
17 N4 -0.7660 1.3470 1.3863 N.am 1 LGD -0.3584
18 C9 -0.7837 0.0238 1.7485 C.2 1 LGD 0.2778
19 O5 -0.3350 -0.3336 2.8742 O.2 1 LGD -0.3608
20 C10 -1.3908 -0.9786 0.7676 C.3 1 LGD -0.0175
21 C11 -0.7934 2.3761 2.4609 C.3 1 LGD 0.0412
22 C12 -2.6163 1.7973 5.8726 C.ar 1 LGD -0.1276
23 C13 -3.9224 1.5135 5.4692 C.ar 1 LGD -0.0757
24 C14 -4.2585 1.5150 4.0108 C.ar 1 LGD -0.1276
25 C15 -3.2760 1.7974 3.0637 C.ar 1 LGD -0.1056
26 C16 1.8374 2.1648 -0.0576 C.3 1 LGD -0.0030
27 C17 0.3331 4.2009 0.0108 C.3 1 LGD -0.0030
28 C18 -0.8466 3.2716 -0.3711 C.3 1 LGD -0.1805
29 C19 -0.6887 1.7649 -0.0529 C.3 1 LGD 0.0511
30 C20 0.6713 1.3763 -0.6654 C.3 1 LGD -0.1805
31 C21 -1.8695 2.0829 3.4948 C.ar 1 LGD -0.1157
32 C22 -1.5597 2.0904 4.8558 C.ar 1 LGD -0.1056
33 C23 -4.9926 1.1917 6.4914 C.3 1 LGD -0.1704
34 C24 -0.7040 -4.5268 0.5238 C.3 1 LGD -0.0337
35 C25 0.3353 -6.6180 -0.2090 C.3 1 LGD -0.0547
36 C26 -0.6590 -4.3995 5.5569 C.ar 1 LGD -0.1585
37 C27 -1.2215 -2.0456 6.2030 C.ar 1 LGD -0.1585
38 C28 -0.5689 -3.3618 6.4842 C.ar 1 LGD -0.0742
39 C29 7.7100 4.0201 0.2404 C.ar 1 LGD -0.1052
40 C30 6.9693 6.3093 -0.4465 C.ar 1 LGD -0.1052
41 C31 8.0037 5.4510 -0.0764 C.ar 1 LGD -0.1589
42 H1 3.9989 2.9059 -0.3073 H 1 LGD 0.2212
43 H2 6.1913 2.5142 0.4132 H 1 LGD 0.1471
44 H3 4.7899 6.4799 -0.8553 H 1 LGD 0.1471
45 H4 -1.4473 -4.9988 3.5532 H 1 LGD 0.1577
46 H5 -2.3754 -0.8989 4.8062 H 1 LGD 0.1577
47 H6 0.0824 -3.3953 2.1876 H 1 LGD 0.1001
48 H7 0.4160 -2.6980 0.6075 H 1 LGD 0.1001
49 H8 -2.3706 -0.5891 0.4901 H 1 LGD 0.1172
50 H9 -0.7627 -1.0087 -0.1202 H 1 LGD 0.1172
51 H10 -1.0319 3.3630 2.0873 H 1 LGD 0.0970
52 H11 0.1836 2.4159 2.9433 H 1 LGD 0.0970
53 H12 -2.3594 1.7984 6.9219 H 1 LGD 0.1353
54 H13 -5.2655 1.2945 3.6880 H 1 LGD 0.1353
55 H14 -3.5308 1.7955 2.0139 H 1 LGD 0.1326
56 H15 2.7425 1.8167 -0.5540 H 1 LGD 0.0918
57 H16 1.9227 1.9289 1.0037 H 1 LGD 0.0918
58 H17 0.2650 4.4913 1.0570 H 1 LGD 0.0918
59 H18 0.2275 5.1138 -0.5764 H 1 LGD 0.0918
60 H19 -1.7710 3.6513 0.0624 H 1 LGD 0.0981
61 H20 -0.9717 3.3553 -1.4509 H 1 LGD 0.0981
62 H21 -1.4759 1.2453 -0.5990 H 1 LGD 0.0931
63 H22 0.6480 1.5546 -1.7407 H 1 LGD 0.0981
64 H23 0.8684 0.3164 -0.5231 H 1 LGD 0.0981
65 H24 -0.5522 2.3030 5.1822 H 1 LGD 0.1326
66 H25 -5.0745 0.1111 6.6009 H 1 LGD 0.0831
67 H26 -5.9497 1.5931 6.1606 H 1 LGD 0.0831
68 H27 -4.7382 1.6332 7.4543 H 1 LGD 0.0831
69 H28 -1.3741 -5.1089 1.1544 H 1 LGD 0.0826
70 H29 -1.1798 -4.3405 -0.4398 H 1 LGD 0.0826
71 H30 -0.2554 -7.2123 0.4891 H 1 LGD 0.0726
72 H31 1.3142 -7.0793 -0.3388 H 1 LGD 0.0726
73 H32 -0.1744 -6.5682 -1.1717 H 1 LGD 0.0726
74 H33 -0.1873 -5.3494 5.7620 H 1 LGD 0.1398
75 H34 -1.1578 -1.2453 6.9256 H 1 LGD 0.1398
76 H35 -0.0284 -3.5089 7.4078 H 1 LGD 0.1351
77 H36 8.5134 3.3513 0.5122 H 1 LGD 0.1363
78 H37 7.1838 7.3423 -0.6778 H 1 LGD 0.1363
79 H38 9.0179 5.8184 -0.0219 H 1 LGD 0.1338
@BOND
1 1 26 1
2 1 2 am
3 1 27 1
4 2 3 am
5 2 4 2
6 3 5 1
7 5 6 ar
8 5 7 ar
9 6 39 ar
10 7 40 ar
11 8 20 1
12 8 10 1
13 8 16 1
14 9 13 ar
15 9 14 ar
16 9 10 1
17 10 11 2
18 10 12 2
19 13 36 ar
20 14 37 ar
21 15 34 1
22 15 35 1
23 16 34 1
24 17 21 1
25 17 18 am
26 17 29 1
27 18 19 2
28 18 20 1
29 21 31 1
30 22 23 ar
31 22 32 ar
32 23 24 ar
33 23 33 1
34 24 25 ar
35 25 31 ar
36 26 30 1
37 27 28 1
38 28 29 1
39 29 30 1
40 31 32 ar
41 36 38 ar
42 37 38 ar
43 39 41 ar
44 40 41 ar
45 3 42 1
46 6 43 1
47 7 44 1
48 13 45 1
49 14 46 1
50 16 47 1
51 16 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 22 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 26 57 1
61 27 58 1
62 27 59 1
63 28 60 1
64 28 61 1
65 29 62 1
66 30 63 1
67 30 64 1
68 32 65 1
69 33 66 1
70 33 67 1
71 33 68 1
72 34 69 1
73 34 70 1
74 35 71 1
75 35 72 1
76 35 73 1
77 36 74 1
78 37 75 1
79 38 76 1
80 39 77 1
81 40 78 1
82 41 79 1