@COMMENT
LIGANDBOX_ID = KSH2210-01183004-02
SOURCE = Kishida2210
IDNUMBER = G542-1061
SALTDATA = -
SUPPLIER = ChemDiv
SOURCE_ID = KS122-1431036
LIB = 1
MOLECULAR_FORMULA = C20H23N4O2Cl
MOLECULAR_WEIGHT = 386.883
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 58.4400
HOMO = -9.3734
LUMO = -0.2032
mLOGS = -3.945
mLOGD = 3.074
mLOGPA = -4.582
@MOLECULE
KSH2210-01183004-02
50 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -0.3853 0.1930 -0.8017 C.ar 1 LGD -0.1401
2 C2 1.4772 1.4645 -0.7805 C.ar 1 LGD 0.2658
3 C3 0.9710 0.1320 -0.7990 C.ar 1 LGD -0.2366
4 N1 0.4591 2.3191 -0.7617 N.ar 1 LGD -0.4231
5 N2 -0.6789 1.5463 -0.7398 N.ar 1 LGD 0.0828
6 C4 -1.3396 -0.9438 -0.7819 C.2 1 LGD 0.7633
7 N3 -2.6541 -0.6299 -1.1371 N.am 1 LGD -0.5106
8 C5 2.9026 1.9202 -0.8332 C.2 1 LGD 0.6129
9 N4 3.9042 0.9723 -0.5651 N.am 1 LGD -0.5135
10 C6 -3.7529 -1.5790 -0.8659 C.3 1 LGD 0.1510
11 O1 -0.9925 -2.0737 -0.4816 O.2 1 LGD -0.5981
12 O2 3.1863 3.0747 -1.1114 O.2 1 LGD -0.5599
13 C7 -1.9883 2.1528 -0.4452 C.3 1 LGD 0.0632
14 C8 -2.9413 0.4420 -2.1187 C.3 1 LGD 0.1064
15 C9 -4.1990 -1.5252 0.5871 C.ar 1 LGD -0.1082
16 C10 -3.0933 1.8362 -1.4774 C.3 1 LGD -0.1081
17 C11 -5.0167 -1.4054 3.2763 C.ar 1 LGD 0.0345
18 Cl1 -5.5277 -1.3317 4.9498 Cl 1 LGD -0.1130
19 C12 -5.1263 -0.5524 1.0026 C.ar 1 LGD -0.1039
20 C13 -3.6805 -2.4362 1.5265 C.ar 1 LGD -0.1039
21 C14 -4.0886 -2.3767 2.8689 C.ar 1 LGD -0.1248
22 C15 -5.5357 -0.4927 2.3443 C.ar 1 LGD -0.1248
23 C16 3.7235 -0.1779 0.3628 C.3 1 LGD 0.1129
24 C17 5.3083 1.2734 -0.9471 C.3 1 LGD 0.1129
25 C18 6.2362 0.0349 -0.8821 C.3 1 LGD -0.0905
26 C19 4.9343 -0.3891 1.3013 C.3 1 LGD -0.0905
27 C20 6.2492 -0.6242 0.5194 C.3 1 LGD -0.0769
28 H1 1.5420 -0.7841 -0.8649 H 1 LGD 0.1756
29 H2 -4.6126 -1.3568 -1.5102 H 1 LGD 0.0599
30 H3 -3.4206 -2.5956 -1.1128 H 1 LGD 0.0599
31 H4 -2.3109 1.7753 0.5335 H 1 LGD 0.0734
32 H5 -1.8755 3.2409 -0.3555 H 1 LGD 0.0734
33 H6 -2.1226 0.4730 -2.8496 H 1 LGD 0.0558
34 H7 -3.8537 0.2066 -2.6807 H 1 LGD 0.0558
35 H8 -4.0729 1.9176 -0.9900 H 1 LGD 0.0587
36 H9 -3.0729 2.5899 -2.2746 H 1 LGD 0.0587
37 H10 -5.5291 0.1570 0.2852 H 1 LGD 0.1436
38 H11 -2.9596 -3.1884 1.2176 H 1 LGD 0.1436
39 H12 -3.6853 -3.0819 3.5902 H 1 LGD 0.1474
40 H13 -6.2533 0.2594 2.6594 H 1 LGD 0.1474
41 H14 2.8386 -0.0111 0.9891 H 1 LGD 0.0475
42 H15 3.5751 -1.0909 -0.2270 H 1 LGD 0.0475
43 H16 5.3204 1.6711 -1.9700 H 1 LGD 0.0475
44 H17 5.6960 2.0516 -0.2772 H 1 LGD 0.0475
45 H18 5.8904 -0.7002 -1.6207 H 1 LGD 0.0490
46 H19 7.2568 0.3150 -1.1713 H 1 LGD 0.0490
47 H20 5.0453 0.4983 1.9380 H 1 LGD 0.0490
48 H21 4.7433 -1.2367 1.9716 H 1 LGD 0.0490
49 H22 6.4223 -1.7022 0.4054 H 1 LGD 0.0408
50 H23 7.0894 -0.2313 1.1062 H 1 LGD 0.0408
@BOND
1 2 3 1
2 1 3 2
3 4 5 1
4 1 5 1
5 1 6 1
6 6 7 am
7 2 8 1
8 8 9 am
9 7 10 1
10 6 11 2
11 8 12 2
12 5 13 1
13 7 14 1
14 10 15 1
15 13 16 1
16 17 21 ar
17 17 18 1
18 15 19 ar
19 15 20 ar
20 20 21 ar
21 19 22 ar
22 9 23 1
23 9 24 1
24 24 25 1
25 23 26 1
26 25 27 1
27 2 4 2
28 14 16 1
29 17 22 ar
30 26 27 1
31 3 28 1
32 10 29 1
33 10 30 1
34 13 31 1
35 13 32 1
36 14 33 1
37 14 34 1
38 16 35 1
39 16 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 23 41 1
45 23 42 1
46 24 43 1
47 24 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 26 48 1
52 27 49 1
53 27 50 1