@COMMENT
LIGANDBOX_ID = HTS1610-01039489-01
SOURCE = Namiki1610
SOURCE_ID = NS-006275548-0000
MOLECULAR_FORMULA = C38H36N4O5S
MOLECULAR_WEIGHT = 660.794
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 7
HOMO = -8.2981
LUMO = -1.4925
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -10.8316
LOGP = 5.4710
NOTE =
@MOLECULE
HTS1610-01039489-01
84 89 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 4.3394 -0.5294 0.0754 C.3 1 LGD 0.1770
2 N1 5.5410 0.2977 0.0384 N.am 1 LGD -0.2969
3 C2 3.0769 0.3417 -0.0661 C.2 1 LGD -0.2428
4 C3 4.3973 -1.5815 -1.0246 C.ar 1 LGD -0.1284
5 C4 5.4830 1.6140 -0.4038 C.2 1 LGD -0.0130
6 C5 6.8649 -0.1252 0.1624 C.2 1 LGD 0.3490
7 C6 3.1792 1.6417 -0.4282 C.2 1 LGD 0.1144
8 C7 1.7901 -0.3724 0.2241 C.2 1 LGD 0.3625
9 C8 4.5262 -2.9322 -0.6822 C.ar 1 LGD -0.0749
10 C9 4.3090 -1.2229 -2.3754 C.ar 1 LGD -0.0749
11 S1 6.9810 2.3696 -0.7192 S.3 1 LGD 0.4767
12 N2 4.3533 2.1626 -0.6682 N.2 1 LGD -0.2618
13 C10 7.8047 0.9571 -0.2319 C.2 1 LGD -0.4520
14 O1 7.1832 -1.2895 0.5608 O.2 1 LGD -0.3213
15 C11 1.9845 2.5640 -0.6139 C.3 1 LGD -0.1632
16 O2 0.6073 0.2983 0.1968 O.3 1 LGD -0.2737
17 O3 1.8125 -1.6078 0.4891 O.2 1 LGD -0.3876
18 C12 4.5481 -3.9139 -1.6741 C.ar 1 LGD -0.1548
19 C13 4.3301 -2.2054 -3.3679 C.ar 1 LGD -0.1548
20 C14 9.2777 0.7228 -0.2735 C.2 1 LGD 0.0901
21 C15 -0.6786 -0.3458 0.4002 C.3 1 LGD 0.0555
22 C16 4.4366 -3.5559 -3.0191 C.ar 1 LGD 0.0520
23 C17 10.2839 1.7553 -0.6709 C.ar 1 LGD -0.2016
24 C18 -1.7659 0.6749 0.0342 C.3 1 LGD -0.2243
25 C19 -0.8525 -0.7917 1.8642 C.3 1 LGD -0.2243
26 O4 4.4514 -4.5455 -3.9894 O.3 1 LGD -0.2221
27 C20 11.7342 1.4854 -0.8448 C.ar 1 LGD -0.0120
28 C21 10.1086 3.1280 -0.8284 C.ar 1 LGD -0.0596
29 C22 3.1622 -4.7021 -4.6282 C.3 1 LGD -0.0654
30 C23 12.5163 0.2027 -0.8029 C.ar 1 LGD -0.0285
31 N3 12.3225 2.6792 -1.0641 N.ar 1 LGD -0.0694
32 N4 11.3633 3.6298 -1.0554 N.ar 1 LGD -0.0401
33 C24 11.9272 -0.9944 -1.2231 C.ar 1 LGD -0.1151
34 C25 13.8361 0.2002 -0.3370 C.ar 1 LGD -0.0838
35 C26 11.5853 4.9835 -1.2286 C.ar 1 LGD 0.0341
36 C27 12.6214 -2.2049 -1.1221 C.ar 1 LGD -0.0809
37 C28 14.5391 -1.0027 -0.2511 C.ar 1 LGD -0.1461
38 C29 12.9112 5.4035 -1.4362 C.ar 1 LGD -0.1300
39 C30 10.5447 5.9317 -1.1974 C.ar 1 LGD -0.1300
40 C31 13.9369 -2.2055 -0.6319 C.ar 1 LGD 0.0569
41 C32 11.9317 -3.4922 -1.5402 C.3 1 LGD -0.1734
42 C33 13.1915 6.7610 -1.6058 C.ar 1 LGD -0.1110
43 C34 10.8433 7.2861 -1.3677 C.ar 1 LGD -0.1110
44 O5 14.6478 -3.3862 -0.4812 O.3 1 LGD -0.2176
45 C35 12.1606 7.7007 -1.5702 C.ar 1 LGD -0.1365
46 C36 15.3613 -3.7561 -1.6839 C.3 1 LGD 0.0121
47 C37 16.1469 -5.0248 -1.4301 C.2 1 LGD -0.1792
48 C38 15.5258 -6.1769 -1.2404 C.2 1 LGD -0.1859
49 H1 4.2998 -1.0241 1.0467 H 1 LGD 0.1309
50 H2 4.6011 -3.2239 0.3554 H 1 LGD 0.1424
51 H3 4.2181 -0.1840 -2.6573 H 1 LGD 0.1424
52 H4 2.3092 3.5439 -0.9640 H 1 LGD 0.0975
53 H5 1.4675 2.7164 0.3327 H 1 LGD 0.0975
54 H6 1.3019 2.1672 -1.3640 H 1 LGD 0.0975
55 H7 4.6415 -4.9542 -1.3985 H 1 LGD 0.1410
56 H8 4.2603 -1.9183 -4.4067 H 1 LGD 0.1410
57 H9 9.6299 -0.2595 -0.0004 H 1 LGD 0.1712
58 H10 -0.7569 -1.2066 -0.2660 H 1 LGD 0.0989
59 H11 -1.6248 1.0141 -0.9913 H 1 LGD 0.0869
60 H12 -1.7151 1.5356 0.7009 H 1 LGD 0.0869
61 H13 -2.7517 0.2190 0.1178 H 1 LGD 0.0869
62 H14 -1.8649 -1.1622 2.0212 H 1 LGD 0.0869
63 H15 -0.6728 0.0447 2.5384 H 1 LGD 0.0869
64 H16 -0.1613 -1.5968 2.1061 H 1 LGD 0.0869
65 H17 9.2296 3.7420 -0.7476 H 1 LGD 0.1926
66 H18 2.4037 -4.9211 -3.8755 H 1 LGD 0.0771
67 H19 3.2162 -5.5295 -5.3356 H 1 LGD 0.0771
68 H20 2.8971 -3.7897 -5.1629 H 1 LGD 0.0771
69 H21 10.9289 -0.9913 -1.6329 H 1 LGD 0.1432
70 H22 14.3154 1.1153 -0.0183 H 1 LGD 0.1508
71 H23 15.5509 -1.0052 0.1274 H 1 LGD 0.1489
72 H24 13.7343 4.7048 -1.4680 H 1 LGD 0.1520
73 H25 9.5108 5.6745 -1.0467 H 1 LGD 0.1520
74 H26 12.2079 -3.7369 -2.5648 H 1 LGD 0.0905
75 H27 10.8502 -3.3745 -1.4816 H 1 LGD 0.0905
76 H28 12.2248 -4.3083 -0.8811 H 1 LGD 0.0905
77 H29 14.2100 7.0851 -1.7636 H 1 LGD 0.1431
78 H30 10.0493 8.0184 -1.3419 H 1 LGD 0.1431
79 H31 12.3823 8.7502 -1.6999 H 1 LGD 0.1402
80 H32 16.0524 -2.9592 -1.9608 H 1 LGD 0.0781
81 H33 14.6559 -3.9266 -2.4979 H 1 LGD 0.0781
82 H34 17.2264 -4.9892 -1.3988 H 1 LGD 0.1292
83 H35 14.4467 -6.2330 -1.2635 H 1 LGD 0.1159
84 H36 16.0953 -7.0761 -1.0552 H 1 LGD 0.1159
@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