@COMMENT
LIGANDBOX_ID = HTS1610-01797895-01
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
HTS1610-01797895-01
39 42 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 8.8217 -8.6619 0.0131 N.ar 1 LGD -0.0321
2 C1 9.4213 -7.4536 -0.0617 C.ar 1 LGD 0.0135
3 C2 7.4602 -8.6834 0.1240 C.ar 1 LGD 0.1356
4 N2 9.6682 -9.7079 -0.0132 N.ar 1 LGD -0.1118
5 C3 10.7858 -7.7275 -0.1207 C.ar 1 LGD -0.1730
6 C4 6.7997 -7.4405 0.1515 C.ar 1 LGD -0.2611
7 N3 8.9273 -6.1920 -0.0502 N.ar 1 LGD -0.1011
8 C5 10.9279 -9.2141 -0.0945 C.ar 1 LGD -0.0399
9 C6 7.5665 -6.1425 0.0311 C.ar 1 LGD 0.0088
10 C7 5.3062 -7.3839 0.3062 C.2 1 LGD 0.2773
11 C8 11.9231 -6.7425 -0.1219 C.ar 1 LGD 0.0079
12 C9 6.6972 -9.9964 0.2381 C.3 1 LGD -0.1255
13 C10 4.5702 -8.6967 0.5289 C.3 1 LGD -0.1943
14 O1 4.6751 -6.2927 0.2689 O.2 1 LGD -0.2986
15 C11 5.2218 -9.8941 -0.1910 C.3 1 LGD -0.0989
16 C12 13.1529 -7.0497 0.6803 C.ar 1 LGD -0.1078
17 C13 11.8474 -5.5512 -0.8515 C.ar 1 LGD -0.1078
18 C14 14.1233 -4.8787 -0.0734 C.ar 1 LGD -0.0703
19 C15 12.1688 -10.0664 -0.2505 C.3 1 LGD -0.1372
20 C16 12.9860 -4.5814 -0.8214 C.ar 1 LGD -0.1215
21 C17 14.2181 -6.1515 0.7021 C.ar 1 LGD -0.1215
22 Cl1 15.4344 -3.7645 -0.0339 Cl 1 LGD -0.0279
23 C18 5.0853 -9.7776 -1.7218 C.3 1 LGD -0.2122
24 H1 7.1330 -5.1498 0.0298 H 1 LGD 0.1986
25 H2 7.1808 -10.7719 -0.3575 H 1 LGD 0.1200
26 H3 6.7356 -10.3133 1.2804 H 1 LGD 0.1200
27 H4 4.5615 -8.8978 1.6000 H 1 LGD 0.1156
28 H5 3.5366 -8.5910 0.1995 H 1 LGD 0.1156
29 H6 4.7089 -10.8043 0.1199 H 1 LGD 0.1052
30 H7 13.2141 -7.9569 1.2620 H 1 LGD 0.1446
31 H8 10.9808 -5.3256 -1.4544 H 1 LGD 0.1446
32 H9 12.9016 -9.5419 -0.8619 H 1 LGD 0.0982
33 H10 11.9098 -11.0060 -0.7372 H 1 LGD 0.0982
34 H11 12.5933 -10.2759 0.7301 H 1 LGD 0.0982
35 H12 12.9240 -3.6574 -1.3775 H 1 LGD 0.1461
36 H13 15.1013 -6.3714 1.2840 H 1 LGD 0.1461
37 H14 5.5182 -10.6557 -2.1998 H 1 LGD 0.0828
38 H15 5.5939 -8.8898 -2.0952 H 1 LGD 0.0828
39 H16 4.0326 -9.7215 -1.9968 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