@COMMENT
LIGANDBOX_ID = KSH2210-01183004-01
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
KSH2210-01183004-01
50 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -1.6820 -0.7830 1.0020 C.ar 1 LGD -0.1399
2 C2 -2.4370 1.3360 1.1660 C.ar 1 LGD 0.2645
3 C3 -2.6410 0.0660 0.5480 C.ar 1 LGD -0.2348
4 N1 -1.3690 1.2740 1.9540 N.ar 1 LGD -0.4223
5 N2 -0.8870 -0.0050 1.8310 N.ar 1 LGD 0.0834
6 C4 -1.4760 -2.2090 0.6330 C.2 1 LGD 0.7644
7 N3 -0.6580 -2.9410 1.5030 N.am 1 LGD -0.5136
8 C5 -3.2680 2.5760 1.0640 C.2 1 LGD 0.6115
9 N4 -4.2190 2.6570 0.0330 N.am 1 LGD -0.5118
10 C6 -0.1010 -4.2500 1.1040 C.3 1 LGD 0.1526
11 O1 -1.9900 -2.7050 -0.3560 O.2 1 LGD -0.5963
12 O2 -3.1340 3.4870 1.8660 O.2 1 LGD -0.5611
13 C7 0.4390 -0.3600 2.3650 C.3 1 LGD 0.0630
14 C8 -0.6210 -2.6290 2.9520 C.3 1 LGD 0.1060
15 C9 1.1110 -4.0960 0.1980 C.ar 1 LGD -0.1087
16 C10 0.4360 -1.5690 3.3250 C.3 1 LGD -0.1090
17 C11 3.3540 -3.7980 -1.4740 C.ar 1 LGD 0.0347
18 Cl1 4.7510 -3.6130 -2.5150 Cl 1 LGD -0.1132
19 C12 2.3810 -3.8560 0.7530 C.ar 1 LGD -0.1042
20 C13 0.9700 -4.1830 -1.2000 C.ar 1 LGD -0.1042
21 C14 2.0890 -4.0350 -2.0350 C.ar 1 LGD -0.1246
22 C15 3.5010 -3.7070 -0.0810 C.ar 1 LGD -0.1246
23 C16 -4.0650 1.9980 -1.2930 C.3 1 LGD 0.1122
24 C17 -5.2690 3.7070 0.1100 C.3 1 LGD 0.1122
25 C18 -6.4020 3.5200 -0.9290 C.3 1 LGD -0.0906
26 C19 -4.4220 2.9360 -2.4710 C.3 1 LGD -0.0906
27 C20 -5.8700 3.4770 -2.3820 C.3 1 LGD -0.0767
28 H1 -3.4510 -0.2180 -0.1100 H 1 LGD 0.1753
29 H2 0.1920 -4.8230 1.9920 H 1 LGD 0.0600
30 H3 -0.8770 -4.8300 0.5880 H 1 LGD 0.0600
31 H4 1.0850 -0.5980 1.5110 H 1 LGD 0.0738
32 H5 0.8740 0.5100 2.8740 H 1 LGD 0.0738
33 H6 -1.6120 -2.2640 3.2550 H 1 LGD 0.0559
34 H7 -0.4340 -3.5410 3.5320 H 1 LGD 0.0559
35 H8 1.4340 -2.0230 3.3340 H 1 LGD 0.0587
36 H9 0.2350 -1.2210 4.3460 H 1 LGD 0.0587
37 H10 2.5000 -3.7840 1.8300 H 1 LGD 0.1431
38 H11 -0.0080 -4.3630 -1.6390 H 1 LGD 0.1431
39 H12 1.9740 -4.1030 -3.1130 H 1 LGD 0.1475
40 H13 4.4800 -3.5220 0.3530 H 1 LGD 0.1475
41 H14 -3.0250 1.6770 -1.4290 H 1 LGD 0.0478
42 H15 -4.7170 1.1160 -1.3310 H 1 LGD 0.0478
43 H16 -5.7060 3.6980 1.1170 H 1 LGD 0.0478
44 H17 -4.7970 4.6860 -0.0430 H 1 LGD 0.0478
45 H18 -6.9290 2.5820 -0.7090 H 1 LGD 0.0489
46 H19 -7.1390 4.3270 -0.8260 H 1 LGD 0.0489
47 H20 -3.7220 3.7810 -2.4700 H 1 LGD 0.0489
48 H21 -4.2800 2.4110 -3.4240 H 1 LGD 0.0489
49 H22 -6.5370 2.8510 -2.9880 H 1 LGD 0.0408
50 H23 -5.9030 4.4840 -2.8180 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