@COMMENT
LIGANDBOX_ID = HTS1610-02860561-01
SOURCE = Namiki1610
SOURCE_ID = NS-013229681-0000
MOLECULAR_FORMULA = C29H15NO8
MOLECULAR_WEIGHT = 505.438
MOLECULAR_CHARGE = -2
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 8
HOMO = -4.0928
LUMO = 1.3019
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -9.0368
LOGP = 3.5256
NOTE =
@MOLECULE
HTS1610-02860561-01
53 57 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -5.3417 0.3883 0.2686 N.am 1 LGD -0.2510
2 C1 -4.4921 -0.7329 0.4470 C.2 1 LGD 0.3428
3 C2 -4.5790 1.5072 -0.1532 C.2 1 LGD 0.3361
4 C3 -3.0997 -0.3154 0.1398 C.ar 1 LGD -0.1401
5 C4 -3.1522 1.0989 -0.2136 C.ar 1 LGD -0.1007
6 C5 -1.9123 -1.0352 0.1427 C.ar 1 LGD -0.0079
7 C6 -0.6364 -0.3012 -0.1973 C.ar 1 LGD -0.1283
8 C7 0.6302 -1.1272 -0.2736 C.2 1 LGD 0.3076
9 C8 -6.7493 0.3121 0.1627 C.ar 1 LGD -0.0007
10 C9 -11.1382 0.0174 -0.0926 C.2 1 LGD 0.3433
11 C10 10.9257 -1.8036 0.2356 C.2 1 LGD 0.3437
12 C11 -2.0130 1.8138 -0.5514 C.ar 1 LGD -0.0743
13 O1 -4.8801 -1.8800 0.8339 O.2 1 LGD -0.2995
14 O2 -5.0626 2.6473 -0.4404 O.2 1 LGD -0.3084
15 C12 -9.6424 0.1252 -0.0075 C.ar 1 LGD -0.0754
16 C13 1.9823 -0.4473 -0.2357 C.ar 1 LGD -0.1804
17 C14 9.6420 -1.0246 0.2105 C.ar 1 LGD -0.0884
18 C15 -0.7091 1.0649 -0.5533 C.ar 1 LGD -0.0827
19 O3 0.5583 -2.3834 -0.3728 O.2 1 LGD -0.3008
20 O4 -11.8759 0.8939 0.4351 O.co2 1 LGD -0.5678
21 O5 11.9338 -1.3835 -0.3948 O.co2 1 LGD -0.5660
22 C16 -7.3862 -0.8260 -0.5747 C.ar 1 LGD -0.1440
23 C17 -7.5504 1.2896 0.7592 C.ar 1 LGD -0.1440
24 C18 -8.7750 -0.9201 -0.6447 C.ar 1 LGD -0.1021
25 C19 -9.0394 1.1958 0.6608 C.ar 1 LGD -0.1021
26 O6 5.9644 1.1919 0.0241 O.3 1 LGD -0.1822
27 C20 8.5162 -1.4768 0.9056 C.ar 1 LGD -0.0900
28 C21 9.5520 0.2559 -0.5654 C.ar 1 LGD -0.0900
29 C22 2.2174 0.8149 0.3279 C.ar 1 LGD -0.0604
30 C23 3.1676 -1.2358 -0.7141 C.ar 1 LGD -0.0604
31 C24 7.1445 0.4644 0.1012 C.ar 1 LGD 0.0259
32 C25 4.6908 0.6453 -0.0645 C.ar 1 LGD 0.1363
33 O7 11.0090 -2.8826 0.8835 O.co2 1 LGD -0.5660
34 O8 -11.6700 -0.9550 -0.6940 O.co2 1 LGD -0.5678
35 C26 8.3554 0.9691 -0.6152 C.ar 1 LGD -0.1826
36 C27 7.2372 -0.7040 0.8617 C.ar 1 LGD -0.1826
37 C28 4.4551 -0.7079 -0.6590 C.ar 1 LGD -0.1920
38 C29 3.6006 1.3816 0.3932 C.ar 1 LGD -0.1920
39 H1 -1.9057 -2.0846 0.4005 H 1 LGD 0.1765
40 H2 -2.0633 2.8569 -0.8275 H 1 LGD 0.1610
41 H3 0.1564 1.5862 -0.9282 H 1 LGD 0.1494
42 H4 -6.7778 -1.5804 -1.0513 H 1 LGD 0.1253
43 H5 -7.1114 2.1160 1.3010 H 1 LGD 0.1253
44 H6 -9.2234 -1.7517 -1.1682 H 1 LGD 0.1531
45 H7 -9.6443 1.9634 1.1206 H 1 LGD 0.1531
46 H8 8.5568 -2.3931 1.4761 H 1 LGD 0.1552
47 H9 10.4158 0.6329 -1.0928 H 1 LGD 0.1552
48 H10 1.4261 1.3691 0.8062 H 1 LGD 0.1437
49 H11 3.0265 -2.2182 -1.1405 H 1 LGD 0.1437
50 H12 8.3021 1.8892 -1.1784 H 1 LGD 0.1229
51 H13 6.3823 -1.0647 1.4145 H 1 LGD 0.1229
52 H14 5.2810 -1.2854 -1.0473 H 1 LGD 0.1538
53 H15 3.7566 2.3593 0.8255 H 1 LGD 0.1538
@BOND
1 1 2 am
2 1 3 am
3 1 9 1
4 2 4 1
5 2 13 2
6 3 5 1
7 3 14 2
8 4 5 ar
9 4 6 ar
10 5 12 ar
11 6 7 ar
12 7 8 1
13 7 18 ar
14 8 16 1
15 8 19 2
16 9 22 ar
17 9 23 ar
18 10 15 1
19 10 20 2
20 10 34 1
21 11 17 1
22 11 21 2
23 11 33 1
24 12 18 ar
25 15 24 ar
26 15 25 ar
27 16 29 ar
28 16 30 ar
29 17 27 ar
30 17 28 ar
31 22 24 ar
32 23 25 ar
33 26 31 1
34 26 32 1
35 27 36 ar
36 28 35 ar
37 29 38 ar
38 30 37 ar
39 31 35 ar
40 31 36 ar
41 32 37 ar
42 32 38 ar
43 6 39 1
44 12 40 1
45 18 41 1
46 22 42 1
47 23 43 1
48 24 44 1
49 25 45 1
50 27 46 1
51 28 47 1
52 29 48 1
53 30 49 1
54 35 50 1
55 36 51 1
56 37 52 1
57 38 53 1