@COMMENT
LIGANDBOX_ID = KSH2210-00394986-01
SOURCE = Kishida2210
IDNUMBER = 6041701
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS122-0449607
LIB = 1
MOLECULAR_FORMULA = C16H14NO2Cl
MOLECULAR_WEIGHT = 287.746
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 2
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 49.3300
HOMO = -8.6328
LUMO = -0.5540
mLOGS = -3.794
mLOGD = 2.523
mLOGPA = -5.732
@MOLECULE
KSH2210-00394986-01
34 35 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 0.2130 0.4120 0.1370 C.2 1 LGD -0.3850
2 C2 1.4970 -0.1470 0.6870 C.2 1 LGD 0.6042
3 C3 -0.2380 1.6860 0.2820 C.2 1 LGD 0.2326
4 N1 -1.4560 1.9750 -0.3100 N.pl3 1 LGD -0.6769
5 C4 -2.4110 2.9390 -0.0290 C.ar 1 LGD 0.0826
6 C5 1.8570 -1.5710 0.3390 C.ar 1 LGD -0.1538
7 O1 2.2410 0.5020 1.4020 O.2 1 LGD -0.5454
8 C6 -3.2690 3.4030 -1.0540 C.ar 1 LGD 0.0887
9 C7 1.4790 -2.1480 -0.8940 C.ar 1 LGD -0.0814
10 C8 2.6100 -2.3410 1.2500 C.ar 1 LGD -0.0814
11 C9 2.5680 -4.2330 -0.2750 C.ar 1 LGD 0.0463
12 C10 1.8310 -3.4740 -1.1960 C.ar 1 LGD -0.1334
13 C11 2.9610 -3.6660 0.9460 C.ar 1 LGD -0.1334
14 Cl1 3.0060 -5.8860 -0.6550 Cl 1 LGD -0.1108
15 O2 -3.1290 2.9560 -2.3390 O.3 1 LGD -0.4933
16 C12 0.5340 2.7970 0.9870 C.3 1 LGD -0.0658
17 C13 -2.5860 3.4250 1.2840 C.ar 1 LGD -0.1334
18 C14 -4.2650 4.3510 -0.7650 C.ar 1 LGD -0.1291
19 C15 -3.5810 4.3750 1.5650 C.ar 1 LGD -0.1361
20 C16 -4.4190 4.8400 0.5410 C.ar 1 LGD -0.1204
21 H1 -0.4110 -0.2970 -0.4030 H 1 LGD 0.1300
22 H2 -1.7240 1.3310 -1.0400 H 1 LGD 0.4230
23 H3 0.9290 -1.5720 -1.6320 H 1 LGD 0.1468
24 H4 2.9200 -1.9140 2.2000 H 1 LGD 0.1468
25 H5 1.5360 -3.9090 -2.1460 H 1 LGD 0.1485
26 H6 3.5370 -4.2510 1.6580 H 1 LGD 0.1485
27 H7 -2.3060 2.4410 -2.3930 H 1 LGD 0.4185
28 H8 0.5760 2.6220 2.0690 H 1 LGD 0.0646
29 H9 1.5620 2.8620 0.6100 H 1 LGD 0.0646
30 H10 0.0830 3.7830 0.8230 H 1 LGD 0.0646
31 H11 -1.9660 3.0560 2.0950 H 1 LGD 0.1423
32 H12 -4.9170 4.7100 -1.5570 H 1 LGD 0.1502
33 H13 -3.7070 4.7440 2.5780 H 1 LGD 0.1376
34 H14 -5.1910 5.5730 0.7590 H 1 LGD 0.1392
@BOND
1 1 2 1
2 1 3 2
3 3 4 1
4 4 5 1
5 2 6 1
6 2 7 2
7 5 8 ar
8 6 9 ar
9 6 10 ar
10 11 13 ar
11 9 12 ar
12 10 13 ar
13 11 14 1
14 8 15 1
15 3 16 1
16 5 17 ar
17 8 18 ar
18 17 19 ar
19 19 20 ar
20 11 12 ar
21 18 20 ar
22 1 21 1
23 4 22 1
24 9 23 1
25 10 24 1
26 12 25 1
27 13 26 1
28 15 27 1
29 16 28 1
30 16 29 1
31 16 30 1
32 17 31 1
33 18 32 1
34 19 33 1
35 20 34 1