@COMMENT
LIGANDBOX_ID = KSH2016-00206623-01
SOURCE = Kishida2016
SOURCE_ID = KS122-0227530
SUPPLIER = ChemBridge
IDNUMBER = 7946317
MOLECULAR_FORMULA = C20H18N2O3S2
MOLECULAR_WEIGHT = 398.505
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 3
HOMO = -8.5900
LUMO = -1.2195
NUM_OF_CHIRAL_ATOMS = 0
LOGS = -6.0005
LOGP = 3.2197
NOTE = ChemBridge_7946317;VitasMLab_STK464727;
@MOLECULE
KSH2016-00206623-01
45 48 0 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.1242 0.0508 0.5398 S.O2 1 LGD 2.5338
2 N1 1.6447 -0.1029 -0.2326 N.pl3 1 LGD -0.6903
3 C1 -1.6631 8.1939 -0.2118 C.ar 1 LGD -0.1515
4 C2 -0.8718 6.9209 -0.1828 C.2 1 LGD 0.3779
5 C3 2.3265 -1.3301 -0.2012 C.ar 1 LGD 0.0637
6 C4 -3.1343 8.3184 -0.0422 C.ar 1 LGD -0.1417
7 C5 -1.0928 9.4486 -0.3876 C.ar 1 LGD -0.3311
8 S2 -2.2153 10.7341 -0.3606 S.3 1 LGD 0.5157
9 C6 -0.3574 1.7467 0.3566 C.ar 1 LGD -0.7235
10 C7 2.6062 1.0155 -0.2904 C.3 1 LGD -0.0189
11 N2 -1.6421 5.8170 -0.0137 N.am 1 LGD -0.3379
12 O1 -0.8245 -0.8058 -0.2271 O.2 1 LGD -0.8526
13 O2 0.4026 -0.2053 1.9817 O.2 1 LGD -0.8526
14 C8 -3.5113 9.6535 -0.1013 C.ar 1 LGD -0.3479
15 C9 3.6831 -1.1201 -0.3108 C.ar 1 LGD -0.1413
16 O3 0.3826 6.8559 -0.3030 O.2 1 LGD -0.3565
17 C10 3.9887 0.3460 -0.4313 C.3 1 LGD -0.1169
18 C11 -1.3668 2.1212 -0.6862 C.ar 1 LGD -0.0100
19 C12 0.1642 2.7152 1.2168 C.ar 1 LGD -0.0100
20 C13 -1.2042 4.4864 0.1045 C.ar 1 LGD 0.1088
21 C14 -1.7885 3.4458 -0.7969 C.ar 1 LGD -0.1587
22 C15 -0.2640 4.1402 1.0768 C.ar 1 LGD -0.1587
23 C16 1.7583 -2.7035 -0.0407 C.ar 1 LGD -0.1329
24 C17 -4.9330 10.1479 0.0573 C.3 1 LGD -0.1463
25 C18 4.6430 -2.2612 -0.2709 C.ar 1 LGD -0.0874
26 C19 2.6484 -3.7803 -0.0051 C.ar 1 LGD -0.1044
27 C20 4.1309 -3.5532 -0.1220 C.ar 1 LGD -0.1550
28 H1 -3.8162 7.4962 0.1189 H 1 LGD 0.1534
29 H2 -0.0526 9.7129 -0.5332 H 1 LGD 0.1844
30 H3 2.3951 1.6602 -1.1438 H 1 LGD 0.0905
31 H4 2.5725 1.5917 0.6334 H 1 LGD 0.0905
32 H5 -2.6438 5.9415 0.0106 H 1 LGD 0.2401
33 H6 4.4248 0.5559 -1.4072 H 1 LGD 0.1009
34 H7 4.6609 0.6620 0.3657 H 1 LGD 0.1009
35 H8 -1.7821 1.3716 -1.3435 H 1 LGD 0.1618
36 H9 0.8757 2.4452 1.9830 H 1 LGD 0.1618
37 H10 -2.5269 3.7184 -1.5370 H 1 LGD 0.1534
38 H11 0.1462 4.8907 1.7370 H 1 LGD 0.1534
39 H12 0.6961 -2.8729 0.0466 H 1 LGD 0.1580
40 H13 -4.9361 11.2268 0.2078 H 1 LGD 0.0893
41 H14 -5.3928 9.6671 0.9198 H 1 LGD 0.0893
42 H15 -5.5061 9.9095 -0.8379 H 1 LGD 0.0893
43 H16 5.7070 -2.0931 -0.3505 H 1 LGD 0.1364
44 H17 2.2687 -4.7850 0.1095 H 1 LGD 0.1389
45 H18 4.8054 -4.3962 -0.0879 H 1 LGD 0.1339
@BOND
1 1 2 1
2 3 4 1
3 4 11 am
4 2 5 1
5 3 6 1
6 3 7 2
7 7 8 1
8 1 9 1
9 2 10 1
10 11 20 1
11 1 12 2
12 1 13 2
13 6 14 2
14 5 15 ar
15 4 16 2
16 10 17 1
17 9 18 ar
18 9 19 ar
19 20 22 ar
20 18 21 ar
21 19 22 ar
22 5 23 ar
23 14 24 1
24 15 25 ar
25 23 26 ar
26 26 27 ar
27 20 21 ar
28 15 17 1
29 25 27 ar
30 8 14 1
31 6 28 1
32 7 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 17 33 1
37 17 34 1
38 18 35 1
39 19 36 1
40 21 37 1
41 22 38 1
42 23 39 1
43 24 40 1
44 24 41 1
45 24 42 1
46 25 43 1
47 26 44 1
48 27 45 1