@COMMENT
LIGANDBOX_ID = HTS1610-04628903-01
SOURCE = Namiki1610
SOURCE_ID = NS-016869493-0000
MOLECULAR_FORMULA = C19H19NO4Br2
MOLECULAR_WEIGHT = 485.172
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 4
HOMO = -9.0063
LUMO = -0.4471
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -5.8080
LOGP = 3.1337
NOTE =
@MOLECULE
HTS1610-04628903-01
45 47 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.7115 4.2145 -4.8054 C.ar 1 LGD 0.0850
2 C2 -0.6524 5.6113 -4.9360 C.ar 1 LGD -0.1773
3 C3 -0.7144 3.4413 -5.9771 C.ar 1 LGD -0.1773
4 O1 -0.8131 3.6057 -3.5598 O.3 1 LGD -0.1671
5 C4 3.4122 -1.7007 0.1463 C.ar 1 LGD 0.0251
6 N1 1.3198 2.4255 -0.8890 N.am 1 LGD -0.3835
7 C5 2.5833 0.5838 0.0949 C.ar 1 LGD -0.0871
8 C6 0.3431 2.3379 -1.8247 C.2 1 LGD 0.2952
9 C7 2.3770 -0.7802 0.3297 C.ar 1 LGD -0.1301
10 C8 4.6801 -1.2520 -0.2650 C.ar 1 LGD 0.0215
11 C9 1.4414 1.5675 0.2985 C.3 1 LGD 0.0880
12 C10 -0.6395 4.0385 -7.2384 C.ar 1 LGD -0.0894
13 C11 -0.5763 6.2163 -6.1946 C.ar 1 LGD -0.0894
14 O2 3.1647 -3.0477 0.4031 O.3 1 LGD -0.2037
15 O3 5.7379 -2.1361 -0.4658 O.3 1 LGD -0.2006
16 C12 -0.5666 5.4299 -7.3515 C.ar 1 LGD -0.0782
17 C13 3.8476 1.0219 -0.3191 C.ar 1 LGD -0.1180
18 O4 -0.5957 1.4994 -1.7357 O.2 1 LGD -0.3504
19 C14 4.8863 0.1081 -0.5030 C.ar 1 LGD -0.1306
20 C15 0.4816 3.3107 -2.9778 C.3 1 LGD -0.0351
21 Br1 -0.7081 6.7325 -3.4258 Br 1 LGD 0.0785
22 Br2 -0.8492 1.5651 -5.9001 Br 1 LGD 0.0785
23 C16 4.1472 -3.9417 -0.1786 C.3 1 LGD -0.0538
24 C17 5.5482 -3.4243 0.1721 C.3 1 LGD -0.0541
25 C18 1.6036 2.4465 1.5461 C.3 1 LGD -0.2233
26 C19 -0.5028 6.0735 -8.7222 C.3 1 LGD -0.1703
27 H1 2.0312 3.1274 -1.0309 H 1 LGD 0.2223
28 H2 1.4086 -1.1321 0.6550 H 1 LGD 0.1399
29 H3 0.5194 0.9970 0.4194 H 1 LGD 0.1310
30 H4 -0.6465 3.4277 -8.1302 H 1 LGD 0.1541
31 H5 -0.5344 7.2933 -6.2767 H 1 LGD 0.1541
32 H6 4.0286 2.0713 -0.5010 H 1 LGD 0.1420
33 H7 5.8560 0.4563 -0.8277 H 1 LGD 0.1519
34 H8 0.9416 4.2227 -2.5963 H 1 LGD 0.0969
35 H9 1.1390 2.8341 -3.7058 H 1 LGD 0.0969
36 H10 3.9999 -4.9427 0.2269 H 1 LGD 0.1099
37 H11 4.0174 -3.9690 -1.2613 H 1 LGD 0.1099
38 H12 6.3099 -4.1147 -0.1905 H 1 LGD 0.1089
39 H13 5.6481 -3.3131 1.2526 H 1 LGD 0.1089
40 H14 2.5128 3.0426 1.4771 H 1 LGD 0.0845
41 H15 1.6617 1.8168 2.4333 H 1 LGD 0.0845
42 H16 0.7477 3.1132 1.6469 H 1 LGD 0.0845
43 H17 -0.1638 7.1056 -8.6416 H 1 LGD 0.0891
44 H18 -1.4931 6.0564 -9.1758 H 1 LGD 0.0891
45 H19 0.1917 5.5230 -9.3558 H 1 LGD 0.0891
@BOND
1 1 2 ar
2 1 3 ar
3 1 4 1
4 2 13 ar
5 2 21 1
6 3 12 ar
7 3 22 1
8 4 20 1
9 5 9 ar
10 5 10 ar
11 5 14 1
12 6 8 am
13 6 11 1
14 7 9 ar
15 7 11 1
16 7 17 ar
17 8 18 2
18 8 20 1
19 10 15 1
20 10 19 ar
21 11 25 1
22 12 16 ar
23 13 16 ar
24 14 23 1
25 15 24 1
26 16 26 1
27 17 19 ar
28 23 24 1
29 6 27 1
30 9 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 17 32 1
35 19 33 1
36 20 34 1
37 20 35 1
38 23 36 1
39 23 37 1
40 24 38 1
41 24 39 1
42 25 40 1
43 25 41 1
44 25 42 1
45 26 43 1
46 26 44 1
47 26 45 1