@COMMENT
LIGANDBOX_ID = KSH2016-02230489-01
SOURCE = Kishida2016
SOURCE_ID = KS122-2436131
SUPPLIER = VitasMLab
IDNUMBER = STK367767
MOLECULAR_FORMULA = C29H15NO8
MOLECULAR_WEIGHT = 505.438
MOLECULAR_CHARGE = -2
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 8
HOMO = -4.0917
LUMO = 1.3201
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -9.0368
LOGP = 3.5256
NOTE = VitasMLab_STK367767;
@MOLECULE
KSH2016-02230489-01
53 57 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 5.7599 -0.4554 -0.3468 N.am 1 LGD -0.2491
2 C1 4.9612 -1.6144 -0.5186 C.2 1 LGD 0.3415
3 C2 4.9510 0.6223 0.0962 C.2 1 LGD 0.3353
4 C3 3.5550 -1.2653 -0.1904 C.ar 1 LGD -0.1410
5 C4 3.5457 0.1475 0.1724 C.ar 1 LGD -0.1011
6 C5 2.4026 -2.0400 -0.1850 C.ar 1 LGD -0.0081
7 C6 1.0981 -1.3671 0.1709 C.ar 1 LGD -0.1275
8 C7 -0.1298 -2.2470 0.2525 C.2 1 LGD 0.3098
9 C8 7.1671 -0.4780 -0.2230 C.ar 1 LGD -0.0025
10 C9 11.5625 -0.5785 0.0516 C.2 1 LGD 0.3433
11 C10 -10.4525 -3.0966 -0.2875 C.2 1 LGD 0.3439
12 C11 2.3782 0.8066 0.5272 C.ar 1 LGD -0.0749
13 O1 5.3981 -2.7402 -0.9159 O.2 1 LGD -0.2993
14 O2 5.3846 1.7815 0.3867 O.2 1 LGD -0.3079
15 C12 10.0639 -0.5367 -0.0399 C.ar 1 LGD -0.0752
16 C13 -1.5057 -1.6151 0.2154 C.ar 1 LGD -0.1890
17 C14 -9.1828 -2.2958 -0.2419 C.ar 1 LGD -0.0904
18 C15 1.1104 -0.0019 0.5357 C.ar 1 LGD -0.0809
19 O3 -0.0025 -3.4993 0.3505 O.2 1 LGD -0.3054
20 O4 12.2634 0.3266 -0.4781 O.co2 1 LGD -0.5678
21 O5 -10.4821 -4.2028 -0.8922 O.co2 1 LGD -0.5663
22 C16 7.9263 0.5288 -0.8211 C.ar 1 LGD -0.1435
23 C17 7.8491 -1.5851 0.5233 C.ar 1 LGD -0.1435
24 C18 9.4174 0.5028 -0.7167 C.ar 1 LGD -0.1021
25 C19 9.2405 -1.6162 0.5993 C.ar 1 LGD -0.1021
26 O6 -5.5225 -0.0531 -0.0100 O.3 1 LGD -0.1860
27 C20 -7.9465 -2.8057 -0.9205 C.ar 1 LGD -0.0866
28 C21 -9.1325 -1.0686 0.4266 C.ar 1 LGD -0.0866
29 C22 -2.5939 -2.3772 0.6564 C.ar 1 LGD -0.0589
30 C23 -1.7937 -0.2723 -0.4021 C.ar 1 LGD -0.0589
31 C24 -6.6981 -0.7866 -0.1069 C.ar 1 LGD 0.0273
32 C25 -4.2407 -0.5843 0.0557 C.ar 1 LGD 0.1319
33 O7 -11.4982 -2.6744 0.2776 O.co2 1 LGD -0.5663
34 O8 12.1339 -1.5234 0.6606 O.co2 1 LGD -0.5678
35 C26 -6.7596 -2.0773 -0.8671 C.ar 1 LGD -0.1867
36 C27 -3.0974 0.2172 -0.4741 C.ar 1 LGD -0.1833
37 C28 -7.8561 -0.2920 0.4909 C.ar 1 LGD -0.1867
38 C29 -3.9848 -1.8332 0.6239 C.ar 1 LGD -0.1833
39 H1 2.4415 -3.0868 -0.4502 H 1 LGD 0.1760
40 H2 2.3830 1.8491 0.8100 H 1 LGD 0.1607
41 H3 0.2241 0.4748 0.9214 H 1 LGD 0.1502
42 H4 7.4455 1.3268 -1.3681 H 1 LGD 0.1251
43 H5 7.2755 -2.3663 1.0013 H 1 LGD 0.1251
44 H6 9.9896 1.2938 -1.1788 H 1 LGD 0.1531
45 H7 9.7232 -2.4246 1.1286 H 1 LGD 0.1531
46 H8 -7.9701 -3.7405 -1.4612 H 1 LGD 0.1549
47 H9 -10.0123 -0.6747 0.9139 H 1 LGD 0.1549
48 H10 -2.4373 -3.3635 1.0682 H 1 LGD 0.1444
49 H11 -1.0123 0.3002 -0.8763 H 1 LGD 0.1444
50 H12 -5.8833 -2.4525 -1.3747 H 1 LGD 0.1231
51 H13 -3.2855 1.1718 -0.9435 H 1 LGD 0.1538
52 H14 -7.8293 0.6489 1.0207 H 1 LGD 0.1231
53 H15 -4.7886 -2.4207 1.0422 H 1 LGD 0.1538
@BOND
1 1 2 am
2 1 3 am
3 2 4 1
4 3 5 1
5 4 6 ar
6 6 7 ar
7 7 8 1
8 1 9 1
9 10 15 1
10 11 17 1
11 5 12 ar
12 2 13 2
13 3 14 2
14 15 25 ar
15 8 16 1
16 17 28 ar
17 12 18 ar
18 8 19 2
19 10 20 2
20 11 21 2
21 9 22 ar
22 9 23 ar
23 22 24 ar
24 23 25 ar
25 26 32 1
26 27 35 ar
27 28 37 ar
28 16 29 ar
29 16 30 ar
30 26 31 1
31 32 36 ar
32 11 33 1
33 10 34 1
34 31 35 ar
35 30 36 ar
36 31 37 ar
37 29 38 ar
38 4 5 ar
39 15 24 ar
40 7 18 ar
41 32 38 ar
42 17 27 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