@COMMENT
LIGANDBOX_ID = HTS1710-05386576-02
SOURCE = Namiki1710
SOURCE_ID = NS-022275589-0000
MOLECULAR_FORMULA = C19H25N2O2
MOLECULAR_WEIGHT = 313.421
MOLECULAR_CHARGE = 1
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 2
TPSA = 35.7900
HOMO = -11.3727
LUMO = -3.3709
LOGP = 4.628
LOGS = -5.646
@MOLECULE
HTS1710-05386576-02
48 50 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -2.9026 -1.2656 -2.4625 C.3 1 LGD -0.1269
2 C2 -1.7356 -1.7142 -1.5565 C.3 1 LGD 0.1086
3 N1 -2.1327 -1.7450 -0.1310 N.4 1 LGD -0.6802
4 C3 -1.2229 -2.6208 0.6653 C.3 1 LGD 0.0735
5 C4 0.2181 -2.1301 0.8466 C.ar 1 LGD 0.3345
6 C5 1.1076 -1.9494 -0.2342 C.ar 1 LGD -0.2115
7 C6 2.4052 -1.4812 0.0207 C.ar 1 LGD -0.0761
8 C7 2.7797 -1.2389 1.3496 C.ar 1 LGD -0.2097
9 C8 1.8494 -1.4936 2.3698 C.ar 1 LGD 0.4189
10 N2 0.5998 -1.9376 2.1269 N.ar 1 LGD -0.7000
11 C9 -2.4328 -0.4081 0.4667 C.3 1 LGD 0.1851
12 C10 -1.2301 0.5122 0.6763 C.ar 1 LGD -0.1645
13 C11 -0.7476 0.7546 1.9801 C.ar 1 LGD -0.1315
14 C12 0.3869 1.5675 2.2016 C.ar 1 LGD 0.1123
15 O1 0.8226 1.7325 3.5017 O.3 1 LGD -0.3218
16 C13 1.9727 2.5245 3.8448 C.3 1 LGD 0.1080
17 C14 1.0489 2.1697 1.1057 C.ar 1 LGD -0.1140
18 C15 0.5255 1.9584 -0.1743 C.ar 1 LGD -0.1080
19 C16 1.0173 2.4936 -1.4876 C.3 1 LGD -0.0597
20 C17 0.0165 1.8485 -2.5050 C.3 1 LGD 0.1387
21 C18 0.6792 0.8020 -3.4272 C.3 1 LGD -0.1127
22 O2 -0.9633 1.1537 -1.6906 O.3 1 LGD -0.3476
23 C19 -0.5890 1.1792 -0.3785 C.ar 1 LGD 0.1106
24 H1 -3.7552 -1.9486 -2.3645 H 1 LGD 0.0724
25 H2 -3.2399 -0.2517 -2.2166 H 1 LGD 0.0724
26 H3 -2.5837 -1.2650 -3.5120 H 1 LGD 0.0724
27 H4 -1.4337 -2.7203 -1.8534 H 1 LGD 0.1071
28 H5 -0.8786 -1.0540 -1.6825 H 1 LGD 0.1071
29 H6 -1.6740 -2.7527 1.6504 H 1 LGD 0.1092
30 H7 -1.2029 -3.6017 0.1877 H 1 LGD 0.1092
31 H8 0.8123 -2.1702 -1.2535 H 1 LGD 0.1566
32 H9 3.1064 -1.3177 -0.7930 H 1 LGD 0.1644
33 H10 3.7750 -0.8761 1.5883 H 1 LGD 0.1698
34 H11 2.1091 -1.3306 3.4147 H 1 LGD 0.0444
35 H12 -3.1639 0.0955 -0.1670 H 1 LGD 0.1067
36 H13 -2.9123 -0.5828 1.4314 H 1 LGD 0.1067
37 H14 -1.2353 0.2839 2.8293 H 1 LGD 0.1544
38 H15 1.8301 3.5635 3.5219 H 1 LGD 0.0566
39 H16 2.1209 2.5142 4.9316 H 1 LGD 0.0566
40 H17 2.8721 2.1177 3.3655 H 1 LGD 0.0566
41 H18 1.9289 2.7921 1.2330 H 1 LGD 0.1646
42 H19 0.9567 3.5885 -1.5212 H 1 LGD 0.0847
43 H20 2.0542 2.1922 -1.6845 H 1 LGD 0.0847
44 H21 -0.4715 2.6249 -3.1076 H 1 LGD 0.0853
45 H22 1.4473 1.2695 -4.0556 H 1 LGD 0.0569
46 H23 1.1525 0.0052 -2.8392 H 1 LGD 0.0569
47 H24 -0.0684 0.3439 -4.0870 H 1 LGD 0.0569
48 H25 -3.0196 -2.2304 -0.1263 H 1 LGD 0.4614
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 ar
6 6 7 ar
7 7 8 ar
8 8 9 ar
9 9 10 ar
10 5 10 ar
11 3 11 1
12 11 12 1
13 12 13 ar
14 13 14 ar
15 14 15 1
16 15 16 1
17 14 17 ar
18 17 18 ar
19 18 19 1
20 19 20 1
21 20 21 1
22 20 22 1
23 22 23 1
24 18 23 ar
25 12 23 ar
26 1 24 1
27 1 25 1
28 1 26 1
29 2 27 1
30 2 28 1
31 4 29 1
32 4 30 1
33 6 31 1
34 7 32 1
35 8 33 1
36 9 34 1
37 11 35 1
38 11 36 1
39 13 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 19 42 1
45 19 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 21 47 1
50 3 48 1