@COMMENT
LIGANDBOX_ID = KSH2017-03558792-01
SOURCE = Kishida2017
SOURCE_ID = KL-010-0157-186
Molecular_Formula = C30H38N8O4
Num_H_Acceptors = 8
Num_H_Donors = 3
Molecular_Weight = 574.67392
MOLECULAR_FORMULA = C30H39N8O4
MOLECULAR_WEIGHT = 575.694
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 4
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 137.1300
HOMO = -10.5408
LUMO = -3.3384
LOGP = 3.171
LOGS = -6.556
@MOLECULE
KSH2017-03558792-01
81 85 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 1.4130 0.9915 -5.7356 C.ar 1 LGD 0.3682
2 C2 1.6680 -0.4025 -5.5536 C.ar 1 LGD 0.0147
3 N1 0.9470 -1.1995 -4.6636 N.pl3 1 LGD -0.6570
4 C3 0.2980 1.7535 -5.0356 C.2 1 LGD 0.6106
5 N2 2.1680 1.7375 -6.5786 N.ar 1 LGD -0.6304
6 N3 1.0980 -3.7175 -3.2436 N.4 1 LGD -0.6696
7 C4 1.2860 -1.2185 -3.2306 C.3 1 LGD 0.1806
8 C5 0.1550 -2.3515 -5.1346 C.3 1 LGD 0.1806
9 O1 0.2640 2.9745 -5.0606 O.2 1 LGD -0.6402
10 C6 0.8080 -3.6875 -4.6966 C.3 1 LGD 0.0738
11 C7 1.9420 -2.5665 -2.8446 C.3 1 LGD 0.0738
12 C8 2.7180 -0.9905 -6.2866 C.ar 1 LGD -0.1335
13 C9 -0.1400 -3.7895 -2.4396 C.3 1 LGD 0.0612
14 C10 3.1690 1.1605 -7.2676 C.ar 1 LGD 0.4062
15 C11 3.4780 -0.1995 -7.1566 C.ar 1 LGD -0.2094
16 C12 -1.7180 -0.9775 -0.3146 C.2 1 LGD 0.6894
17 N4 -1.8650 -0.0225 -1.3286 N.am 1 LGD -0.4267
18 C13 -0.8300 -0.6135 0.8374 C.ar 1 LGD -0.1561
19 C14 -1.2000 0.7315 4.4034 C.2 1 LGD 0.6832
20 C15 -1.3950 -0.1345 2.0324 C.ar 1 LGD -0.0529
21 C16 -0.5760 0.2175 3.1264 C.ar 1 LGD -0.1587
22 C17 -2.5930 -0.4135 -2.5696 C.3 1 LGD 0.0845
23 C18 -1.0100 1.2025 -1.3466 C.3 1 LGD 0.0845
24 O2 -2.2760 -2.0615 -0.3426 O.2 1 LGD -0.6795
25 O3 -2.4110 0.7495 4.5404 O.2 1 LGD -0.5787
26 C19 -2.9930 0.7495 -3.5086 C.3 1 LGD -0.1172
27 C20 -1.4410 2.3105 -2.3366 C.3 1 LGD -0.1172
28 C21 -1.8480 1.7535 -3.7136 C.3 1 LGD 0.1213
29 N5 -0.7200 1.0785 -4.3746 N.am 1 LGD -0.5443
30 C22 0.5620 -0.7575 0.7314 C.ar 1 LGD -0.0904
31 C23 0.8230 0.0745 3.0024 C.ar 1 LGD -0.0867
32 C24 1.3860 -0.4115 1.8114 C.ar 1 LGD -0.1416
33 N6 0.1010 2.1565 7.6364 N.ar 1 LGD 0.0690
34 C25 -0.7580 1.6305 6.6804 C.ar 1 LGD 0.0034
35 N7 -0.5550 2.4865 8.8024 N.ar 1 LGD -0.5086
36 C26 -1.9890 1.6255 7.2734 C.ar 1 LGD -0.2863
37 C27 -1.8140 2.1605 8.5714 C.ar 1 LGD 0.3341
38 N8 -0.3640 1.1945 5.4174 N.am 1 LGD -0.4443
39 C28 1.5530 2.3655 7.5144 C.3 1 LGD -0.0009
40 O4 2.1920 0.6025 9.0794 O.3 1 LGD -0.5859
41 C29 -2.9690 2.2985 9.5264 C.3 1 LGD -0.1274
42 C30 2.3790 1.0825 7.7504 C.3 1 LGD 0.1097
43 H1 1.9740 -0.3975 -2.9946 H 1 LGD 0.1083
44 H2 0.3770 -1.0695 -2.6376 H 1 LGD 0.1083
45 H3 -0.8630 -2.2855 -4.7316 H 1 LGD 0.1083
46 H4 0.0760 -2.3305 -6.2286 H 1 LGD 0.1083
47 H5 1.7490 -3.8145 -5.2346 H 1 LGD 0.0984
48 H6 0.1510 -4.5225 -4.9486 H 1 LGD 0.0984
49 H7 2.9030 -2.6525 -3.3536 H 1 LGD 0.0984
50 H8 2.1130 -2.6025 -1.7676 H 1 LGD 0.0984
51 H9 2.9490 -2.0455 -6.1746 H 1 LGD 0.1309
52 H10 -0.7010 -4.6825 -2.7196 H 1 LGD 0.1172
53 H11 0.1190 -3.8455 -1.3806 H 1 LGD 0.1172
54 H12 -0.7520 -2.9045 -2.6166 H 1 LGD 0.1172
55 H13 3.7390 1.8115 -7.9296 H 1 LGD 0.0479
56 H14 4.2950 -0.6305 -7.7286 H 1 LGD 0.1624
57 H15 -2.4750 -0.0325 2.1004 H 1 LGD 0.1669
58 H16 -1.9550 -1.1085 -3.1266 H 1 LGD 0.0638
59 H17 -3.5050 -0.9575 -2.2936 H 1 LGD 0.0638
60 H18 -0.9870 1.6445 -0.3426 H 1 LGD 0.0638
61 H19 0.0140 0.8995 -1.5956 H 1 LGD 0.0638
62 H20 -3.3190 0.3465 -4.4756 H 1 LGD 0.0712
63 H21 -3.8570 1.2745 -3.0806 H 1 LGD 0.0712
64 H22 -2.2940 2.8535 -1.9096 H 1 LGD 0.0712
65 H23 -0.6310 3.0425 -2.4426 H 1 LGD 0.0712
66 H24 -2.2060 2.5755 -4.3476 H 1 LGD 0.0627
67 H25 -0.6910 0.0705 -4.3556 H 1 LGD 0.3255
68 H26 1.0040 -1.1335 -0.1866 H 1 LGD 0.1782
69 H27 1.4840 0.3305 3.8254 H 1 LGD 0.1505
70 H28 2.4630 -0.5215 1.7274 H 1 LGD 0.1540
71 H29 -2.9300 1.2775 6.8664 H 1 LGD 0.1850
72 H30 0.6240 1.2245 5.2154 H 1 LGD 0.3256
73 H31 1.7660 2.7475 6.5084 H 1 LGD 0.0801
74 H32 1.8650 3.1345 8.2324 H 1 LGD 0.0801
75 H33 1.2410 0.6715 9.2764 H 1 LGD 0.4179
76 H34 -3.4180 1.3205 9.7414 H 1 LGD 0.0557
77 H35 -2.6480 2.7375 10.4794 H 1 LGD 0.0557
78 H36 -3.7510 2.9435 9.1054 H 1 LGD 0.0557
79 H37 3.4410 1.2995 7.5804 H 1 LGD 0.0513
80 H38 2.0720 0.3155 7.0274 H 1 LGD 0.0513
81 H39 1.6240 -4.5595 -3.0556 H 1 LGD 0.4389
@BOND
1 1 2 ar
2 2 3 1
3 1 4 1
4 1 5 ar
5 6 10 1
6 3 7 1
7 3 8 1
8 4 9 2
9 8 10 1
10 7 11 1
11 2 12 ar
12 6 13 1
13 5 14 ar
14 14 15 ar
15 12 15 ar
16 6 11 1
17 16 17 am
18 16 18 1
19 19 21 1
20 18 20 ar
21 20 21 ar
22 17 22 1
23 17 23 1
24 16 24 2
25 19 25 2
26 22 26 1
27 23 27 1
28 27 28 1
29 28 29 1
30 18 30 ar
31 31 32 ar
32 30 32 ar
33 21 31 ar
34 26 28 1
35 4 29 am
36 33 34 1
37 33 35 1
38 34 36 2
39 35 37 2
40 34 38 1
41 33 39 1
42 40 42 1
43 37 41 1
44 39 42 1
45 36 37 1
46 19 38 am
47 7 43 1
48 7 44 1
49 8 45 1
50 8 46 1
51 10 47 1
52 10 48 1
53 11 49 1
54 11 50 1
55 12 51 1
56 13 52 1
57 13 53 1
58 13 54 1
59 14 55 1
60 15 56 1
61 20 57 1
62 22 58 1
63 22 59 1
64 23 60 1
65 23 61 1
66 26 62 1
67 26 63 1
68 27 64 1
69 27 65 1
70 28 66 1
71 29 67 1
72 30 68 1
73 31 69 1
74 32 70 1
75 36 71 1
76 38 72 1
77 39 73 1
78 39 74 1
79 40 75 1
80 41 76 1
81 41 77 1
82 41 78 1
83 42 79 1
84 42 80 1
85 6 81 1