@COMMENT
LIGANDBOX_ID = HTS1610-04628902-01
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
HTS1610-04628902-01
45 47 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -4.4927 0.2973 -0.6931 C.ar 1 LGD 0.0850
2 C2 -4.9136 -1.0327 -0.8217 C.ar 1 LGD -0.1773
3 C3 -5.4975 1.3148 -0.2336 C.ar 1 LGD -0.1773
4 O1 -3.2072 0.6956 -1.0372 O.3 1 LGD -0.1671
5 C4 3.3953 -1.7860 0.2047 C.ar 1 LGD 0.0251
6 N1 0.0940 0.9484 0.3833 N.am 1 LGD -0.3835
7 C5 2.5319 0.5773 0.1351 C.ar 1 LGD -0.0871
8 C6 -1.0320 1.4245 -0.2047 C.2 1 LGD 0.2952
9 C7 2.3497 -0.8880 0.4189 C.ar 1 LGD -0.1301
10 C8 4.7335 -1.2833 -0.2621 C.ar 1 LGD 0.0215
11 C9 1.4144 1.5949 0.3312 C.3 1 LGD 0.0880
12 C10 -6.8071 0.9494 0.0780 C.ar 1 LGD -0.0894
13 C11 -6.3147 -1.4365 -0.4813 C.ar 1 LGD -0.0894
14 O2 3.1976 -3.1402 0.4538 O.3 1 LGD -0.2037
15 O3 5.7908 -2.1623 -0.4741 O.3 1 LGD -0.2006
16 C12 -7.2338 -0.4797 -0.0448 C.ar 1 LGD -0.0782
17 C13 3.7740 1.0277 -0.3196 C.ar 1 LGD -0.1180
18 O4 -1.0234 2.4631 -0.9219 O.2 1 LGD -0.3504
19 C14 4.9069 0.0743 -0.5195 C.ar 1 LGD -0.1306
20 C15 -2.2892 0.6279 0.0825 C.3 1 LGD -0.0351
21 Br1 -3.7512 -2.3646 -1.4618 Br 1 LGD 0.0785
22 Br2 -5.0226 3.1282 -0.0997 Br 1 LGD 0.0785
23 C16 4.1938 -3.9822 -0.1832 C.3 1 LGD -0.0538
24 C17 5.5960 -3.4538 0.1589 C.3 1 LGD -0.0541
25 C18 1.5936 2.4509 1.5938 C.3 1 LGD -0.2233
26 C19 -8.6615 -0.8674 0.2814 C.3 1 LGD -0.1703
27 H1 0.0064 0.1081 0.9362 H 1 LGD 0.2223
28 H2 1.4043 -1.2654 0.7793 H 1 LGD 0.1399
29 H3 1.4392 2.2637 -0.5300 H 1 LGD 0.1310
30 H4 -7.5204 1.6951 0.3996 H 1 LGD 0.1541
31 H5 -6.6169 -2.4692 -0.5828 H 1 LGD 0.1541
32 H6 3.9254 2.0774 -0.5261 H 1 LGD 0.1420
33 H7 5.8628 0.4411 -0.8641 H 1 LGD 0.1519
34 H8 -2.0004 -0.4064 0.2730 H 1 LGD 0.0969
35 H9 -2.7314 1.0661 0.9782 H 1 LGD 0.0969
36 H10 4.0780 -5.0025 0.1823 H 1 LGD 0.1099
37 H11 4.0435 -3.9711 -1.2637 H 1 LGD 0.1099
38 H12 6.3563 -4.1426 -0.2095 H 1 LGD 0.1089
39 H13 5.7026 -3.3498 1.2395 H 1 LGD 0.1089
40 H14 2.5440 2.9814 1.5524 H 1 LGD 0.0845
41 H15 1.5787 1.8206 2.4824 H 1 LGD 0.0845
42 H16 0.7910 3.1847 1.6642 H 1 LGD 0.0845
43 H17 -8.7428 -1.9464 0.4083 H 1 LGD 0.0891
44 H18 -9.3161 -0.5512 -0.5298 H 1 LGD 0.0891
45 H19 -8.9716 -0.3779 1.2038 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