@COMMENT
LIGANDBOX_ID = HTS2204-00695111-01
SOURCE = Namiki2204
SOURCE_ID = NS-006138361-0000
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 = -8.3841
LUMO = -0.4378
mLOGS = -3.081
mLOGD = 2.354
mLOGPA = -5.534
@MOLECULE
HTS2204-00695111-01
34 35 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 2.3100 -1.8810 0.4070 C.ar 1 LGD -0.1527
2 C2 2.3980 -0.4500 -0.0610 C.2 1 LGD 0.6022
3 C3 3.3100 -2.8000 0.0250 C.ar 1 LGD -0.0820
4 C4 1.2640 -2.3200 1.2470 C.ar 1 LGD -0.0820
5 C5 1.1130 0.2950 -0.3010 C.2 1 LGD -0.3770
6 O1 3.4940 0.0600 -0.2250 O.2 1 LGD -0.5477
7 C6 3.2550 -4.1360 0.4560 C.ar 1 LGD -0.1338
8 C7 1.2100 -3.6560 1.6770 C.ar 1 LGD -0.1338
9 C8 0.9930 1.5980 -0.6690 C.2 1 LGD 0.2314
10 C9 2.2030 -4.5640 1.2790 C.ar 1 LGD 0.0446
11 N1 -0.2970 2.0680 -0.8430 N.pl3 1 LGD -0.6663
12 C10 2.1710 2.5260 -0.9510 C.3 1 LGD -0.0690
13 Cl1 2.1340 -6.2280 1.8170 Cl 1 LGD -0.1121
14 C11 -0.8520 3.3310 -0.7110 C.ar 1 LGD 0.1585
15 C12 -2.0650 3.6310 -1.3730 C.ar 1 LGD 0.0767
16 C13 -0.2610 4.3080 0.1180 C.ar 1 LGD -0.1489
17 C14 -2.6490 4.9020 -1.2330 C.ar 1 LGD -0.1863
18 O2 -2.6810 2.6940 -2.1600 O.3 1 LGD -0.5108
19 C15 -0.8500 5.5750 0.2540 C.ar 1 LGD -0.1296
20 C16 -2.0400 5.8740 -0.4250 C.ar 1 LGD -0.1248
21 H1 4.1290 -2.4810 -0.6140 H 1 LGD 0.1480
22 H2 0.4990 -1.6290 1.5880 H 1 LGD 0.1480
23 H3 0.2040 -0.2840 -0.1610 H 1 LGD 0.1327
24 H4 4.0280 -4.8350 0.1520 H 1 LGD 0.1480
25 H5 0.4010 -3.9850 2.3240 H 1 LGD 0.1480
26 H6 -0.9620 1.3680 -1.1410 H 1 LGD 0.4457
27 H7 2.7350 2.7370 -0.0330 H 1 LGD 0.0629
28 H8 2.8570 2.0780 -1.6800 H 1 LGD 0.0629
29 H9 1.8510 3.4830 -1.3790 H 1 LGD 0.0629
30 H10 0.6450 4.0870 0.6740 H 1 LGD 0.1454
31 H11 -3.5770 5.1360 -1.7470 H 1 LGD 0.1342
32 H12 -3.4830 3.0870 -2.5450 H 1 LGD 0.4317
33 H13 -0.3870 6.3220 0.8920 H 1 LGD 0.1373
34 H14 -2.4950 6.8550 -0.3170 H 1 LGD 0.1357
@BOND
1 1 2 1
2 1 3 ar
3 1 4 ar
4 2 5 1
5 2 6 2
6 3 7 ar
7 4 8 ar
8 5 9 2
9 7 10 ar
10 9 11 1
11 9 12 1
12 10 13 1
13 11 14 1
14 14 15 ar
15 14 16 ar
16 15 17 ar
17 15 18 1
18 16 19 ar
19 17 20 ar
20 8 10 ar
21 19 20 ar
22 3 21 1
23 4 22 1
24 5 23 1
25 7 24 1
26 8 25 1
27 11 26 1
28 12 27 1
29 12 28 1
30 12 29 1
31 16 30 1
32 17 31 1
33 18 32 1
34 19 33 1
35 20 34 1