@COMMENT
LIGANDBOX_ID = HTS1610-01797896-01
SOURCE = Namiki1610
SOURCE_ID = NS-012312796-0000
MOLECULAR_FORMULA = C18H16N3OCl
MOLECULAR_WEIGHT = 325.799
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
HOMO = -8.4414
LUMO = -1.1046
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -5.4471
LOGP = 4.3915
NOTE =
@MOLECULE
HTS1610-01797896-01
39 42 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 8.8364 -8.6631 0.0280 N.ar 1 LGD -0.0321
2 C1 9.4369 -7.4548 -0.0394 C.ar 1 LGD 0.0135
3 C2 7.4744 -8.6839 0.1336 C.ar 1 LGD 0.1356
4 N2 9.6818 -9.7099 -0.0018 N.ar 1 LGD -0.1118
5 C3 10.8013 -7.7296 -0.0976 C.ar 1 LGD -0.1730
6 C4 6.8146 -7.4410 0.1653 C.ar 1 LGD -0.2611
7 N3 8.9438 -6.1928 -0.0241 N.ar 1 LGD -0.1011
8 C5 10.9418 -9.2167 -0.0785 C.ar 1 LGD -0.0399
9 C6 7.5828 -6.1428 0.0539 C.ar 1 LGD 0.0088
10 C7 5.3216 -7.3833 0.3214 C.2 1 LGD 0.2773
11 C8 11.9389 -6.7441 -0.1017 C.ar 1 LGD 0.0079
12 C9 6.7091 -9.9952 0.2353 C.3 1 LGD -0.1255
13 C10 4.5844 -8.6953 0.5338 C.3 1 LGD -0.1943
14 O1 4.6927 -6.2908 0.2936 O.2 1 LGD -0.2986
15 C11 5.2426 -9.8697 -0.2138 C.3 1 LGD -0.0989
16 C12 13.0854 -7.0208 0.6535 C.ar 1 LGD -0.1078
17 C13 11.8638 -5.5590 -0.8458 C.ar 1 LGD -0.1078
18 C14 14.0652 -4.9398 -0.0717 C.ar 1 LGD -0.0703
19 C15 12.1817 -10.0692 -0.2385 C.3 1 LGD -0.1372
20 C16 12.9277 -4.6532 -0.8285 C.ar 1 LGD -0.1215
21 C17 14.1520 -6.1196 0.6684 C.ar 1 LGD -0.1215
22 Cl1 15.3770 -3.8253 -0.0497 Cl 1 LGD -0.0279
23 C18 4.4812 -11.1783 0.0632 C.3 1 LGD -0.2122
24 H1 7.1497 -5.1499 0.0564 H 1 LGD 0.1986
25 H2 7.1912 -10.7583 -0.3772 H 1 LGD 0.1200
26 H3 6.7458 -10.3252 1.2738 H 1 LGD 0.1200
27 H4 4.5714 -8.9071 1.6029 H 1 LGD 0.1156
28 H5 3.5554 -8.5796 0.1939 H 1 LGD 0.1156
29 H6 5.2162 -9.6662 -1.2851 H 1 LGD 0.1052
30 H7 13.1484 -7.9227 1.2430 H 1 LGD 0.1446
31 H8 10.9941 -5.3397 -1.4465 H 1 LGD 0.1446
32 H9 12.9117 -9.5444 -0.8529 H 1 LGD 0.0982
33 H10 11.9206 -11.0088 -0.7238 H 1 LGD 0.0982
34 H11 12.6095 -10.2780 0.7407 H 1 LGD 0.0982
35 H12 12.8697 -3.7384 -1.4002 H 1 LGD 0.1461
36 H13 15.0344 -6.3343 1.2537 H 1 LGD 0.1461
37 H14 3.4496 -11.0896 -0.2761 H 1 LGD 0.0828
38 H15 4.4814 -11.4025 1.1299 H 1 LGD 0.0828
39 H16 4.9506 -12.0048 -0.4693 H 1 LGD 0.0828
@BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 3 6 2
6 2 7 1
7 4 8 2
8 6 9 1
9 6 10 1
10 5 11 1
11 3 12 1
12 13 15 1
13 10 14 2
14 12 15 1
15 11 16 ar
16 11 17 ar
17 18 20 ar
18 8 19 1
19 17 20 ar
20 16 21 ar
21 18 22 1
22 15 23 1
23 5 8 1
24 7 9 2
25 10 13 1
26 18 21 ar
27 9 24 1
28 12 25 1
29 12 26 1
30 13 27 1
31 13 28 1
32 15 29 1
33 16 30 1
34 17 31 1
35 19 32 1
36 19 33 1
37 19 34 1
38 20 35 1
39 21 36 1
40 23 37 1
41 23 38 1
42 23 39 1