@COMMENT
LIGANDBOX_ID = HTS1610-01039488-01
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
HTS1610-01039488-01
84 89 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 4.3795 -0.4524 0.0873 C.3 1 LGD 0.1770
2 N1 3.1738 0.3529 -0.0642 N.am 1 LGD -0.2969
3 C2 5.6382 0.4157 -0.0845 C.2 1 LGD -0.2428
4 C3 4.3671 -1.5749 -0.9384 C.ar 1 LGD -0.1284
5 C4 3.2418 1.6918 -0.4275 C.2 1 LGD -0.0130
6 C5 1.8509 -0.0536 0.1016 C.2 1 LGD 0.3490
7 C6 5.5411 1.7018 -0.4929 C.2 1 LGD 0.1144
8 C7 6.9245 -0.2912 0.2092 C.2 1 LGD 0.3625
9 C8 4.4064 -2.9057 -0.5179 C.ar 1 LGD -0.0749
10 C9 4.2981 -1.2695 -2.4041 C.ar 1 LGD -0.0749
11 S1 1.7516 2.5194 -0.5328 S.3 1 LGD 0.4767
12 N2 4.3676 2.2185 -0.7475 N.2 1 LGD -0.2618
13 C10 0.9207 1.0809 -0.1380 C.2 1 LGD -0.4520
14 O1 1.5283 -1.2401 0.4255 O.2 1 LGD -0.3213
15 C11 6.7337 2.6408 -0.6026 C.3 1 LGD -0.1632
16 O2 8.1044 0.2290 -0.2235 O.3 1 LGD -0.2737
17 O3 6.9007 -1.3916 0.8309 O.2 1 LGD -0.3876
18 C12 4.3775 -4.0153 -1.5181 C.ar 1 LGD -0.1548
19 C13 4.2559 -2.3046 -3.3364 C.ar 1 LGD -0.1548
20 C14 -0.5521 0.9037 0.0165 C.2 1 LGD 0.0901
21 C15 9.3656 -0.4760 -0.0795 C.3 1 LGD 0.0555
22 C16 4.2838 -3.7319 -2.8798 C.ar 1 LGD 0.0520
23 C17 -1.5574 2.0063 -0.0748 C.ar 1 LGD -0.2016
24 C18 10.4977 0.5184 -0.3743 C.3 1 LGD -0.2243
25 C19 9.4288 -1.6614 -1.0614 C.3 1 LGD -0.2243
26 O4 4.2556 -4.7788 -3.7883 O.3 1 LGD -0.2221
27 C20 -3.0086 1.8391 0.2007 C.ar 1 LGD -0.0120
28 C21 -1.3731 3.3251 -0.4818 C.ar 1 LGD -0.0596
29 C22 3.0452 -4.7950 -4.5809 C.3 1 LGD -0.0654
30 C23 -3.7970 0.6531 0.6841 C.ar 1 LGD -0.0285
31 N3 -3.5893 3.0248 -0.0783 N.ar 1 LGD -0.0694
32 N4 -2.6229 3.8825 -0.4711 N.ar 1 LGD -0.0401
33 C24 -3.1533 -0.3691 1.5703 C.ar 1 LGD -0.1151
34 C25 -5.1261 0.4823 0.2883 C.ar 1 LGD -0.0838
35 C26 -2.8243 5.1951 -0.8470 C.ar 1 LGD 0.0341
36 C27 -3.8153 -1.5564 1.8869 C.ar 1 LGD -0.0809
37 C28 -5.8608 -0.7612 0.6729 C.ar 1 LGD -0.1461
38 C29 -4.1355 5.6923 -0.8111 C.ar 1 LGD -0.1300
39 C30 -1.6898 6.0848 -1.2917 C.ar 1 LGD -0.1300
40 C31 -5.2306 -1.7563 1.4216 C.ar 1 LGD 0.0569
41 C32 -3.0928 -2.6165 2.6973 C.3 1 LGD -0.1734
42 C33 -4.4033 7.1059 -1.2179 C.ar 1 LGD -0.1110
43 C34 -1.9592 7.3993 -1.6711 C.ar 1 LGD -0.1110
44 O5 -5.9230 -2.9261 1.6940 O.3 1 LGD -0.2176
45 C35 -3.3571 7.9269 -1.6335 C.ar 1 LGD -0.1365
46 C36 -6.4579 -2.9505 3.0379 C.3 1 LGD 0.0121
47 C37 -7.3605 -4.1553 3.1931 C.2 1 LGD -0.1792
48 C38 -6.8582 -5.3507 3.4521 C.2 1 LGD -0.1859
49 H1 4.3846 -0.8744 1.0931 H 1 LGD 0.1309
50 H2 4.4557 -3.1416 0.5352 H 1 LGD 0.1424
51 H3 4.2772 -0.2442 -2.7435 H 1 LGD 0.1424
52 H4 6.3981 3.6778 -0.6225 H 1 LGD 0.0975
53 H5 7.2800 2.4555 -1.5267 H 1 LGD 0.0975
54 H6 7.3951 2.5467 0.2572 H 1 LGD 0.0975
55 H7 4.4156 -5.0410 -1.1814 H 1 LGD 0.1410
56 H8 4.2109 -2.0722 -4.3901 H 1 LGD 0.1410
57 H9 -0.9010 -0.0933 0.2257 H 1 LGD 0.1712
58 H10 9.4653 -0.8339 0.9462 H 1 LGD 0.0989
59 H11 10.4415 1.3573 0.3184 H 1 LGD 0.0869
60 H12 10.4156 0.8943 -1.3938 H 1 LGD 0.0869
61 H13 11.4643 0.0307 -0.2524 H 1 LGD 0.0869
62 H14 10.4023 -2.1459 -0.9967 H 1 LGD 0.0869
63 H15 9.2743 -1.3141 -2.0826 H 1 LGD 0.0869
64 H16 8.6659 -2.4000 -0.8214 H 1 LGD 0.0869
65 H17 -0.4900 3.8564 -0.7886 H 1 LGD 0.1926
66 H18 2.1773 -4.8514 -3.9227 H 1 LGD 0.0771
67 H19 3.0611 -5.6704 -5.2300 H 1 LGD 0.0771
68 H20 2.9849 -3.8965 -5.1950 H 1 LGD 0.0771
69 H21 -2.1667 -0.1932 1.9703 H 1 LGD 0.1432
70 H22 -5.6201 1.2115 -0.3385 H 1 LGD 0.1508
71 H23 -6.8786 -0.9033 0.3399 H 1 LGD 0.1489
72 H24 -4.9703 5.0832 -0.4969 H 1 LGD 0.1520
73 H25 -0.6658 5.7550 -1.3358 H 1 LGD 0.1520
74 H26 -3.2871 -2.4613 3.7573 H 1 LGD 0.0905
75 H27 -2.0197 -2.5548 2.5180 H 1 LGD 0.0905
76 H28 -3.4350 -3.6086 2.4060 H 1 LGD 0.0905
77 H29 -5.4119 7.4915 -1.1908 H 1 LGD 0.1431
78 H30 -1.1528 8.0413 -1.9939 H 1 LGD 0.1431
79 H31 -3.5560 8.9468 -1.9284 H 1 LGD 0.1402
80 H32 -7.0434 -2.0481 3.2176 H 1 LGD 0.0781
81 H33 -5.6463 -3.0080 3.7635 H 1 LGD 0.0781
82 H34 -8.4291 -4.0391 3.0855 H 1 LGD 0.1292
83 H35 -5.7922 -5.4915 3.5599 H 1 LGD 0.1159
84 H36 -7.5150 -6.2022 3.5563 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