@COMMENT
LIGANDBOX_ID = KSH2210-02974478-01
SOURCE = Kishida2210
IDNUMBER = Y510-6918
SALTDATA = -
SUPPLIER = ChemDiv
SOURCE_ID = KS192-7177095
LIB = 1
MOLECULAR_FORMULA = C21H21N3O3SCl2
MOLECULAR_WEIGHT = 466.388
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 3
NUM_OF_ACCEPTOR = 3
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 71.6200
HOMO = -8.8442
LUMO = -1.0294
mLOGS = -5.179
mLOGD = 3.057
mLOGPA = -5.120
@MOLECULE
KSH2210-02974478-01
51 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 -1.3420 2.5590 0.1890 C.2 1 LGD -0.2618
2 C2 -2.7470 1.9740 -0.0410 C.3 1 LGD 0.2239
3 C3 -0.2960 2.0160 -0.7670 C.2 1 LGD 0.6944
4 C4 -1.1020 3.4660 1.1870 C.2 1 LGD 0.0805
5 C5 -3.4710 3.6100 1.6540 C.2 1 LGD 0.5847
6 N1 -2.1610 3.9090 1.9640 N.am 1 LGD -0.4281
7 N2 -3.7840 2.7770 0.6040 N.am 1 LGD -0.5066
8 C6 -2.8560 0.5480 0.4950 C.ar 1 LGD -0.1261
9 C7 -3.0600 -2.1000 1.4910 C.ar 1 LGD 0.1591
10 C8 -3.1420 -1.8360 0.1070 C.ar 1 LGD 0.0214
11 N3 1.0450 2.3680 -0.6470 N.am 1 LGD -0.4956
12 C9 -2.8790 -1.0110 2.3940 C.ar 1 LGD 0.0899
13 C10 -3.0460 -0.5270 -0.3850 C.ar 1 LGD -0.0890
14 C11 -2.7650 0.2990 1.8750 C.ar 1 LGD -0.1609
15 S1 -4.7030 4.3040 2.5440 S.2 1 LGD -0.6100
16 O1 -0.6080 1.2210 -1.6390 O.2 1 LGD -0.5664
17 C12 2.0410 2.1910 -1.6060 C.ar 1 LGD 0.0949
18 C13 3.3750 2.1810 -1.1570 C.ar 1 LGD -0.1829
19 Cl1 -3.3680 -3.1490 -1.0370 Cl 1 LGD -0.0869
20 O2 -3.1710 -3.4310 1.8800 O.3 1 LGD -0.3474
21 C14 4.4340 2.0340 -2.0660 C.ar 1 LGD 0.0578
22 O3 -2.8000 -1.2290 3.7620 O.3 1 LGD -0.3688
23 C15 0.2430 4.0830 1.5380 C.3 1 LGD -0.0781
24 Cl2 6.0860 2.0080 -1.4850 Cl 1 LGD -0.1129
25 C16 2.8500 1.9470 -3.9010 C.ar 1 LGD -0.0945
26 C17 1.7880 2.0920 -2.9940 C.ar 1 LGD -0.1439
27 C18 4.1740 1.9110 -3.4390 C.ar 1 LGD -0.1479
28 C19 -2.8730 -0.2040 4.7760 C.3 1 LGD 0.1587
29 C20 -3.1000 -3.9310 3.2270 C.3 1 LGD 0.1536
30 C21 -4.3110 0.3590 4.8360 C.3 1 LGD -0.1362
31 H1 -2.9560 1.9730 -1.1180 H 1 LGD 0.0930
32 H2 -1.9760 4.5450 2.7260 H 1 LGD 0.3691
33 H3 -4.7530 2.6260 0.3640 H 1 LGD 0.3752
34 H4 1.3350 2.7490 0.2400 H 1 LGD 0.3175
35 H5 -3.1130 -0.3500 -1.4550 H 1 LGD 0.1596
36 H6 -2.6070 1.1420 2.5380 H 1 LGD 0.1366
37 H7 3.5900 2.2780 -0.0960 H 1 LGD 0.1385
38 H8 0.1470 4.8090 2.3560 H 1 LGD 0.0664
39 H9 0.9560 3.3190 1.8740 H 1 LGD 0.0664
40 H10 0.6720 4.6210 0.6840 H 1 LGD 0.0664
41 H11 2.6460 1.8710 -4.9660 H 1 LGD 0.1438
42 H12 0.7790 2.1550 -3.3890 H 1 LGD 0.1559
43 H13 4.9940 1.8010 -4.1430 H 1 LGD 0.1472
44 H14 -2.6300 -0.6470 5.7500 H 1 LGD 0.0530
45 H15 -2.1460 0.5950 4.5840 H 1 LGD 0.0530
46 H16 -3.2100 -5.0230 3.2230 H 1 LGD 0.0442
47 H17 -2.1320 -3.6830 3.6780 H 1 LGD 0.0442
48 H18 -3.9070 -3.5060 3.8370 H 1 LGD 0.0442
49 H19 -4.4020 1.0830 5.6550 H 1 LGD 0.0503
50 H20 -4.5850 0.8680 3.9050 H 1 LGD 0.0503
51 H21 -5.0340 -0.4480 5.0130 H 1 LGD 0.0503
@BOND
1 1 2 1
2 1 3 1
3 1 4 2
4 5 6 am
5 4 6 1
6 2 7 1
7 2 8 1
8 9 12 ar
9 10 13 ar
10 3 11 am
11 12 14 ar
12 8 13 ar
13 8 14 ar
14 5 15 2
15 3 16 2
16 11 17 1
17 17 18 ar
18 10 19 1
19 9 20 1
20 18 21 ar
21 12 22 1
22 4 23 1
23 21 24 1
24 25 26 ar
25 17 26 ar
26 25 27 ar
27 22 28 1
28 20 29 1
29 28 30 1
30 5 7 am
31 9 10 ar
32 21 27 ar
33 2 31 1
34 6 32 1
35 7 33 1
36 11 34 1
37 13 35 1
38 14 36 1
39 18 37 1
40 23 38 1
41 23 39 1
42 23 40 1
43 25 41 1
44 26 42 1
45 27 43 1
46 28 44 1
47 28 45 1
48 29 46 1
49 29 47 1
50 29 48 1
51 30 49 1
52 30 50 1
53 30 51 1