@COMMENT
LIGANDBOX_ID = HTS1710-00144169-01
SOURCE = Namiki1710
SOURCE_ID = NS-000327586-0000
MOLECULAR_FORMULA = C14H13N2O3Br
MOLECULAR_WEIGHT = 337.173
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 64.4000
HOMO = -8.8615
LUMO = -1.0921
LOGP = 4.212
LOGS = -5.869
@MOLECULE
HTS1710-00144169-01
33 34 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.9302 -1.9696 -2.0356 N.pl3 1 LGD 0.3248
2 C1 -0.2078 -1.2106 -1.4536 C.ar 1 LGD -0.2158
3 C2 -1.4398 -1.8446 -1.1666 C.ar 1 LGD 0.1988
4 O1 0.7022 -2.6836 -3.0076 O.co2 1 LGD -0.2025
5 C3 -0.0448 0.1604 -1.1756 C.ar 1 LGD -0.0207
6 O2 2.0602 -1.6746 -1.6556 O.co2 1 LGD -0.2025
7 N2 -0.3248 2.5154 1.0564 N.pl3 1 LGD -0.7092
8 C4 -2.4948 -1.0856 -0.6126 C.ar 1 LGD -0.2223
9 C5 -1.0958 0.9084 -0.6186 C.ar 1 LGD -0.1763
10 C6 0.9452 2.0504 1.3284 C.ar 1 LGD 0.1381
11 C7 -0.8958 2.3834 -0.2936 C.3 1 LGD 0.2274
12 C8 3.5122 1.0454 1.8774 C.ar 1 LGD -0.0587
13 C9 -2.3198 0.2804 -0.3416 C.ar 1 LGD -0.0470
14 Br1 5.2552 0.3564 2.2464 Br 1 LGD -0.0879
15 O3 -1.5788 -3.2016 -1.4066 O.3 1 LGD -0.2825
16 C10 1.1282 1.1044 2.3524 C.ar 1 LGD -0.1761
17 C11 2.0542 2.4994 0.5854 C.ar 1 LGD -0.1761
18 C12 3.3362 1.9964 0.8594 C.ar 1 LGD -0.0721
19 C13 2.4102 0.6004 2.6254 C.ar 1 LGD -0.0721
20 C14 -2.7818 -3.9376 -1.1186 C.3 1 LGD 0.1063
21 H1 0.9002 0.6494 -1.3936 H 1 LGD 0.1759
22 H2 -1.0248 2.2094 1.7174 H 1 LGD 0.3857
23 H3 -3.4528 -1.5396 -0.3786 H 1 LGD 0.1521
24 H4 -1.8588 2.9074 -0.3346 H 1 LGD 0.0693
25 H5 -0.2298 2.8424 -1.0346 H 1 LGD 0.0693
26 H6 -3.1378 0.8494 0.0924 H 1 LGD 0.1424
27 H7 0.2782 0.7514 2.9294 H 1 LGD 0.1368
28 H8 1.9272 3.2354 -0.2036 H 1 LGD 0.1368
29 H9 4.1892 2.3424 0.2824 H 1 LGD 0.1467
30 H10 2.5462 -0.1356 3.4124 H 1 LGD 0.1467
31 H11 -3.6238 -3.5326 -1.6936 H 1 LGD 0.0549
32 H12 -2.6478 -4.9906 -1.3916 H 1 LGD 0.0549
33 H13 -3.0158 -3.8816 -0.0476 H 1 LGD 0.0549
@BOND
1 1 2 1
2 2 3 ar
3 1 4 1
4 2 5 ar
5 1 6 2
6 7 11 1
7 3 8 ar
8 5 9 ar
9 7 10 1
10 9 11 1
11 12 18 ar
12 9 13 ar
13 12 14 1
14 3 15 1
15 10 16 ar
16 10 17 ar
17 17 18 ar
18 16 19 ar
19 15 20 1
20 8 13 ar
21 12 19 ar
22 5 21 1
23 7 22 1
24 8 23 1
25 11 24 1
26 11 25 1
27 13 26 1
28 16 27 1
29 17 28 1
30 18 29 1
31 19 30 1
32 20 31 1
33 20 32 1
34 20 33 1