@COMMENT
LIGANDBOX_ID = HTS1610-02962504-01
SOURCE = Namiki1610
SOURCE_ID = NS-013332113-0000
MOLECULAR_FORMULA = C23H27N3O3S
MOLECULAR_WEIGHT = 425.552
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 3
HOMO = -8.0839
LUMO = -0.8456
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -8.3433
LOGP = 3.3451
NOTE =
@MOLECULE
HTS1610-02962504-01
57 60 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -1.7146 0.8133 -0.6165 C.2 1 LGD -0.1767
2 C2 -2.6684 1.4808 0.3331 C.2 1 LGD 0.3254
3 N1 -3.9353 0.9131 0.5518 N.am 1 LGD -0.2916
4 C3 2.0173 1.4968 -0.0864 C.2 1 LGD 0.1945
5 N2 0.7895 0.8221 -0.0932 N.am 1 LGD -0.3317
6 C4 -2.1330 -0.3403 -1.2840 C.2 1 LGD -0.0297
7 C5 -0.3309 1.3921 -0.8777 C.3 1 LGD 0.0541
8 C6 -4.3009 -0.3148 -0.0261 C.ar 1 LGD 0.1364
9 C7 -3.4527 -0.9479 -0.9345 C.ar 1 LGD -0.1660
10 N3 3.1650 0.7175 -0.0820 N.am 1 LGD -0.3625
11 C8 -5.5968 -0.9479 0.3637 C.ar 1 LGD -0.2081
12 S1 2.1128 3.1449 -0.2600 S.2 1 LGD -0.3260
13 C9 5.5076 0.1728 -0.1677 C.ar 1 LGD -0.0708
14 O1 6.7757 0.2737 0.3777 O.co2 1 LGD -0.0738
15 O2 -2.3793 2.5504 0.9549 O.2 1 LGD -0.3510
16 C10 5.3136 -1.0786 -0.7402 C.ar 1 LGD -0.2141
17 C11 7.4130 -0.9355 0.1563 C.ar 1 LGD -0.0920
18 C12 0.5567 -0.4294 0.6698 C.3 1 LGD 0.0331
19 C13 6.5820 -1.8170 -0.5227 C.ar 1 LGD -0.1975
20 C14 -3.8369 -2.2672 -1.5188 C.ar 1 LGD -0.0517
21 C15 4.4993 1.2967 -0.1153 C.3 1 LGD 0.0750
22 C16 -5.9523 -2.1961 -0.1516 C.ar 1 LGD 0.1163
23 C17 -5.0353 -2.8710 -1.1393 C.ar 1 LGD -0.2056
24 O3 -7.1605 -2.7465 0.2696 O.3 1 LGD -0.2092
25 C18 1.7313 -1.4298 0.7464 C.3 1 LGD -0.1770
26 C19 0.1041 -0.0875 2.1048 C.3 1 LGD -0.1770
27 C20 -7.2785 -4.1846 0.1521 C.3 1 LGD -0.0653
28 C21 1.2987 -2.7194 1.4667 C.3 1 LGD -0.1537
29 C22 -0.3422 -1.3603 2.8482 C.3 1 LGD -0.1537
30 C23 0.7865 -2.4063 2.8843 C.3 1 LGD -0.1592
31 H1 -4.5661 1.3595 1.2017 H 1 LGD 0.2590
32 H2 -1.4798 -0.8295 -1.9923 H 1 LGD 0.1450
33 H3 -0.3963 2.4633 -0.6936 H 1 LGD 0.1182
34 H4 -0.1010 1.2593 -1.9353 H 1 LGD 0.1182
35 H5 3.0645 -0.2719 -0.1428 H 1 LGD 0.2410
36 H6 -6.2512 -0.4480 1.0633 H 1 LGD 0.1554
37 H7 4.4259 -1.4406 -1.2375 H 1 LGD 0.1585
38 H8 8.4255 -1.0050 0.5344 H 1 LGD 0.1943
39 H9 -0.2421 -0.9877 0.1919 H 1 LGD 0.0966
40 H10 6.8101 -2.8278 -0.8273 H 1 LGD 0.1644
41 H11 -3.1837 -2.7600 -2.2242 H 1 LGD 0.1430
42 H12 4.6675 1.8944 0.7810 H 1 LGD 0.1250
43 H13 4.6164 1.9202 -1.0019 H 1 LGD 0.1250
44 H14 -5.2910 -3.8260 -1.5721 H 1 LGD 0.1413
45 H15 2.0627 -1.6793 -0.2608 H 1 LGD 0.0937
46 H16 2.5624 -0.9974 1.3025 H 1 LGD 0.0937
47 H17 0.9220 0.3889 2.6451 H 1 LGD 0.0937
48 H18 -0.7273 0.6118 2.0765 H 1 LGD 0.0937
49 H19 -6.4399 -4.6665 0.6565 H 1 LGD 0.0846
50 H20 -7.3007 -4.4727 -0.8988 H 1 LGD 0.0846
51 H21 -8.2091 -4.4996 0.6239 H 1 LGD 0.0846
52 H22 0.5114 -3.2101 0.8942 H 1 LGD 0.0824
53 H23 2.1469 -3.4003 1.5310 H 1 LGD 0.0824
54 H24 -0.6326 -1.1044 3.8666 H 1 LGD 0.0824
55 H25 -1.2116 -1.7848 2.3452 H 1 LGD 0.0824
56 H26 0.4202 -3.3214 3.3487 H 1 LGD 0.0830
57 H27 1.6097 -2.0254 3.4889 H 1 LGD 0.0830
@BOND
1 1 2 1
2 1 6 2
3 1 7 1
4 2 3 am
5 2 15 2
6 3 8 1
7 4 5 am
8 4 10 am
9 4 12 2
10 5 7 1
11 5 18 1
12 6 9 1
13 8 9 ar
14 8 11 ar
15 9 20 ar
16 10 21 1
17 11 22 ar
18 13 14 1
19 13 16 2
20 13 21 1
21 14 17 1
22 16 19 1
23 17 19 2
24 18 25 1
25 18 26 1
26 20 23 ar
27 22 23 ar
28 22 24 1
29 24 27 1
30 25 28 1
31 26 29 1
32 28 30 1
33 29 30 1
34 3 31 1
35 6 32 1
36 7 33 1
37 7 34 1
38 10 35 1
39 11 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 19 40 1
44 20 41 1
45 21 42 1
46 21 43 1
47 23 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 26 48 1
52 27 49 1
53 27 50 1
54 27 51 1
55 28 52 1
56 28 53 1
57 29 54 1
58 29 55 1
59 30 56 1
60 30 57 1