@COMMENT
LIGANDBOX_ID = KSH2210-02974478-02
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
KSH2210-02974478-02
51 53 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 0.6591 1.6900 -1.4296 C.2 1 LGD -0.2707
2 C2 1.6176 0.7166 -2.1525 C.3 1 LGD 0.2285
3 C3 -0.7668 1.1773 -1.3222 C.2 1 LGD 0.6893
4 C4 1.0868 2.9033 -0.9581 C.2 1 LGD 0.0832
5 C5 3.3452 2.4230 -1.6781 C.2 1 LGD 0.5843
6 N1 2.4146 3.2617 -1.1111 N.am 1 LGD -0.4261
7 N2 3.0008 1.1842 -2.1620 N.am 1 LGD -0.5089
8 C6 1.6196 -0.6932 -1.5610 C.ar 1 LGD -0.1122
9 C7 1.5154 -3.3129 -0.4857 C.ar 1 LGD 0.1608
10 C8 1.4385 -3.0974 -1.8761 C.ar 1 LGD 0.0243
11 N3 -1.7398 1.8841 -0.6264 N.am 1 LGD -0.5041
12 C9 1.6524 -2.1918 0.3828 C.ar 1 LGD 0.0873
13 C10 1.4850 -1.8026 -2.4078 C.ar 1 LGD -0.0916
14 C11 1.7178 -0.8926 -0.1732 C.ar 1 LGD -0.1553
15 S1 4.9363 2.9142 -1.7610 S.2 1 LGD -0.6047
16 O1 -1.1087 0.1450 -1.8759 O.2 1 LGD -0.5514
17 C12 -2.9057 1.3475 -0.0893 C.ar 1 LGD 0.0957
18 C13 -3.9839 2.2210 0.1398 C.ar 1 LGD -0.1821
19 Cl1 1.2604 -4.4542 -2.9771 Cl 1 LGD -0.0873
20 O2 1.4385 -4.6328 -0.0561 O.3 1 LGD -0.3490
21 C14 -5.1772 1.7448 0.7063 C.ar 1 LGD 0.0578
22 O3 1.7323 -2.3710 1.7541 O.3 1 LGD -0.3664
23 C15 0.2292 3.9570 -0.2723 C.3 1 LGD -0.0785
24 Cl2 -6.5201 2.8399 0.9608 Cl 1 LGD -0.1123
25 C16 -4.2159 -0.4778 0.8729 C.ar 1 LGD -0.0936
26 C17 -3.0241 -0.0065 0.2978 C.ar 1 LGD -0.1485
27 C18 -5.2960 0.3955 1.0714 C.ar 1 LGD -0.1489
28 C19 1.5922 -1.3249 2.7379 C.3 1 LGD 0.1581
29 C20 1.4209 -5.0915 1.3066 C.3 1 LGD 0.1552
30 C21 0.1261 -0.8362 2.7632 C.3 1 LGD -0.1352
31 H1 1.2869 0.6541 -3.1970 H 1 LGD 0.0769
32 H2 2.7250 4.1619 -0.7771 H 1 LGD 0.3705
33 H3 3.7258 0.5885 -2.5330 H 1 LGD 0.3771
34 H4 -1.5993 2.8756 -0.5200 H 1 LGD 0.3183
35 H5 1.4050 -1.6606 -3.4819 H 1 LGD 0.1525
36 H6 1.8366 -0.0208 0.4615 H 1 LGD 0.1395
37 H7 -3.9014 3.2689 -0.1350 H 1 LGD 0.1397
38 H8 0.8158 4.8523 -0.0288 H 1 LGD 0.0662
39 H9 -0.5915 4.2860 -0.9219 H 1 LGD 0.0662
40 H10 -0.1862 3.5828 0.6716 H 1 LGD 0.0662
41 H11 -4.2987 -1.5190 1.1712 H 1 LGD 0.1438
42 H12 -2.1931 -0.6958 0.1841 H 1 LGD 0.1546
43 H13 -6.2174 0.0288 1.5146 H 1 LGD 0.1471
44 H14 1.8437 -1.7296 3.7262 H 1 LGD 0.0567
45 H15 2.2800 -0.4958 2.5323 H 1 LGD 0.0567
46 H16 1.3197 -6.1835 1.3265 H 1 LGD 0.0439
47 H17 2.3560 -4.8232 1.8137 H 1 LGD 0.0439
48 H18 0.5706 -4.6560 1.8462 H 1 LGD 0.0439
49 H19 -0.0170 -0.1087 3.5716 H 1 LGD 0.0462
50 H20 -0.1527 -0.3503 1.8204 H 1 LGD 0.0462
51 H21 -0.5590 -1.6757 2.9357 H 1 LGD 0.0462
@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