@COMMENT
LIGANDBOX_ID = KSH2016-01924508-01
SOURCE = Kishida2016
SOURCE_ID = KS122-2122005
SUPPLIER = VitasMLab
IDNUMBER = STK798967
MOLECULAR_FORMULA = C38H36N4O5S
MOLECULAR_WEIGHT = 660.794
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 7
HOMO = -8.2794
LUMO = -1.4965
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -10.8316
LOGP = 5.4710
NOTE = VitasMLab_STK798967;
@MOLECULE
KSH2016-01924508-01
84 89 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 3.0769 0.7039 -0.0148 N.am 1 LGD -0.2951
2 C1 3.2353 -0.6492 -0.2807 C.2 1 LGD -0.0139
3 C2 5.5473 0.7658 0.1353 C.2 1 LGD -0.2464
4 N2 -3.4614 -2.4852 -0.1739 N.ar 1 LGD -0.0708
5 C3 1.7261 1.0250 0.1408 C.2 1 LGD 0.3491
6 C4 -1.5340 -1.2827 -0.0707 C.ar 1 LGD -0.2001
7 N3 4.4047 -1.1512 -0.4405 N.2 1 LGD -0.2629
8 C5 4.2340 1.5740 0.1752 C.3 1 LGD 0.1767
9 C6 0.8704 -0.1780 -0.0522 C.2 1 LGD -0.4485
10 N4 -2.4172 -3.2234 -0.6008 N.ar 1 LGD -0.0378
11 C7 5.5342 -0.5531 -0.1698 C.2 1 LGD 0.1148
12 S1 1.8049 -1.5756 -0.3514 S.3 1 LGD 0.4776
13 C8 -3.0036 -1.2672 0.1823 C.ar 1 LGD -0.0129
14 C9 6.7836 1.5626 0.4327 C.2 1 LGD 0.3601
15 C10 -0.6178 -0.1078 0.0822 C.2 1 LGD 0.0888
16 C11 -1.2276 -2.5524 -0.5569 C.ar 1 LGD -0.0620
17 C12 -3.9395 -0.2160 0.7135 C.ar 1 LGD -0.0224
18 O1 8.0147 1.0100 0.2606 O.3 1 LGD -0.2782
19 C13 -5.3976 -0.3003 0.3694 C.ar 1 LGD -0.0966
20 C14 4.2240 2.6580 -0.8923 C.ar 1 LGD -0.1272
21 C15 -6.2948 0.6661 0.8299 C.ar 1 LGD -0.0824
22 O2 1.3231 2.1981 0.4192 O.2 1 LGD -0.3212
23 O3 6.6743 2.7642 0.8093 O.2 1 LGD -0.3821
24 C16 -2.4931 -4.5208 -1.0634 C.ar 1 LGD 0.0339
25 C17 -5.7878 1.8055 1.6642 C.ar 1 LGD 0.0566
26 C18 -3.4909 0.8020 1.5571 C.ar 1 LGD -0.0998
27 C19 -4.4392 1.8607 2.0183 C.ar 1 LGD -0.1492
28 C20 4.5633 2.3769 -2.2177 C.ar 1 LGD -0.0626
29 C21 3.8508 4.0573 -0.5145 C.ar 1 LGD -0.0626
30 C22 -7.9918 3.8377 3.7683 C.2 1 LGD -0.1739
31 C23 -9.3065 3.8202 3.6282 C.2 1 LGD -0.1916
32 C24 6.7782 -1.4297 -0.1925 C.3 1 LGD -0.1627
33 C25 4.1890 4.7655 -2.9009 C.ar 1 LGD 0.0767
34 C26 4.5579 3.4643 -3.2432 C.ar 1 LGD -0.1788
35 C27 3.8305 5.0682 -1.4727 C.ar 1 LGD -0.1788
36 O4 -6.6391 2.8291 2.0485 O.3 1 LGD -0.2175
37 O5 4.1999 5.7307 -3.9042 O.3 1 LGD -0.2187
38 C28 9.2514 1.7403 0.4764 C.3 1 LGD 0.0583
39 C29 -7.1515 2.6379 3.3864 C.3 1 LGD 0.0127
40 C30 -7.7715 0.5516 0.5013 C.3 1 LGD -0.1675
41 C31 -3.7551 -5.1328 -1.0878 C.ar 1 LGD -0.1297
42 C32 -1.2766 -5.2750 -1.5401 C.ar 1 LGD -0.1297
43 C33 3.2820 6.8353 -3.7216 C.3 1 LGD -0.0640
44 C34 10.3941 0.9058 -0.1214 C.3 1 LGD -0.2245
45 C35 9.4958 1.9724 1.9790 C.3 1 LGD -0.2245
46 C36 -3.8896 -6.5329 -1.5942 C.ar 1 LGD -0.1112
47 C37 -1.4221 -6.5788 -2.0124 C.ar 1 LGD -0.1112
48 C38 -2.7680 -7.2280 -2.0416 C.ar 1 LGD -0.1362
49 H1 4.1551 2.0398 1.1584 H 1 LGD 0.1257
50 H2 -1.0460 0.8558 0.3035 H 1 LGD 0.1696
51 H3 -0.3007 -2.9809 -0.8913 H 1 LGD 0.1930
52 H4 -5.7610 -1.1173 -0.2371 H 1 LGD 0.1511
53 H5 -2.4686 0.8352 1.8962 H 1 LGD 0.1420
54 H6 -4.0729 2.6812 2.6180 H 1 LGD 0.1489
55 H7 4.8348 1.3732 -2.5108 H 1 LGD 0.1409
56 H8 3.5927 4.2879 0.5089 H 1 LGD 0.1409
57 H9 -7.5104 4.7245 4.1545 H 1 LGD 0.1311
58 H10 -9.8110 2.9471 3.2400 H 1 LGD 0.1151
59 H11 -9.8906 4.6869 3.9018 H 1 LGD 0.1151
60 H12 6.5038 -2.4790 -0.3033 H 1 LGD 0.0979
61 H13 7.3321 -1.3480 0.7417 H 1 LGD 0.0979
62 H14 7.4134 -1.1713 -1.0391 H 1 LGD 0.0979
63 H15 4.8340 3.2354 -4.2622 H 1 LGD 0.1394
64 H16 3.5638 6.0679 -1.1658 H 1 LGD 0.1394
65 H17 9.1997 2.6963 -0.0465 H 1 LGD 0.1008
66 H18 -7.7577 1.7316 3.4232 H 1 LGD 0.0771
67 H19 -6.3231 2.5519 4.0905 H 1 LGD 0.0771
68 H20 -8.1610 1.5234 0.2018 H 1 LGD 0.0875
69 H21 -8.3106 0.2035 1.3815 H 1 LGD 0.0875
70 H22 -7.9258 -0.1553 -0.3132 H 1 LGD 0.0875
71 H23 -4.6459 -4.6221 -0.7528 H 1 LGD 0.1522
72 H24 -0.2850 -4.8554 -1.5365 H 1 LGD 0.1522
73 H25 2.2739 6.4531 -3.5563 H 1 LGD 0.0795
74 H26 3.2895 7.4494 -4.6220 H 1 LGD 0.0795
75 H27 3.5946 7.4477 -2.8759 H 1 LGD 0.0795
76 H28 10.2038 0.7216 -1.1782 H 1 LGD 0.0862
77 H29 10.4751 -0.0505 0.3950 H 1 LGD 0.0862
78 H30 11.3381 1.4413 -0.0265 H 1 LGD 0.0862
79 H31 10.4650 2.4478 2.1269 H 1 LGD 0.0862
80 H32 9.4826 1.0241 2.5151 H 1 LGD 0.0862
81 H33 8.7321 2.6262 2.3960 H 1 LGD 0.0862
82 H34 -4.8604 -7.0060 -1.6154 H 1 LGD 0.1431
83 H35 -0.5565 -7.1244 -2.3585 H 1 LGD 0.1431
84 H36 -2.8709 -8.2385 -2.4091 H 1 LGD 0.1402
@BOND
1 1 2 1
2 3 8 1
3 4 13 2
4 1 5 am
5 6 15 1
6 2 7 2
7 1 8 1
8 5 9 1
9 10 16 1
10 3 11 2
11 2 12 1
12 6 13 1
13 3 14 1
14 9 15 2
15 6 16 2
16 13 17 1
17 14 18 1
18 17 19 ar
19 8 20 1
20 19 21 ar
21 5 22 2
22 14 23 2
23 10 24 1
24 25 27 ar
25 17 26 ar
26 26 27 ar
27 20 28 ar
28 20 29 ar
29 30 39 1
30 30 31 2
31 11 32 1
32 33 35 ar
33 28 34 ar
34 29 35 ar
35 25 36 1
36 33 37 1
37 18 38 1
38 36 39 1
39 21 40 1
40 24 41 ar
41 24 42 ar
42 37 43 1
43 38 44 1
44 38 45 1
45 41 46 ar
46 42 47 ar
47 47 48 ar
48 9 12 1
49 7 11 1
50 33 34 ar
51 4 10 1
52 21 25 ar
53 46 48 ar
54 8 49 1
55 15 50 1
56 16 51 1
57 19 52 1
58 26 53 1
59 27 54 1
60 28 55 1
61 29 56 1
62 30 57 1
63 31 58 1
64 31 59 1
65 32 60 1
66 32 61 1
67 32 62 1
68 34 63 1
69 35 64 1
70 38 65 1
71 39 66 1
72 39 67 1
73 40 68 1
74 40 69 1
75 40 70 1
76 41 71 1
77 42 72 1
78 43 73 1
79 43 74 1
80 43 75 1
81 44 76 1
82 44 77 1
83 44 78 1
84 45 79 1
85 45 80 1
86 45 81 1
87 46 82 1
88 47 83 1
89 48 84 1