@COMMENT
LIGANDBOX_ID = KSH2210-00096502-01
SOURCE = Kishida2210
IDNUMBER = 9196610
SALTDATA = -
SUPPLIER = ChemBridge
SOURCE_ID = KS122-0127940
LIB = 1
MOLECULAR_FORMULA = C14H20N2O
MOLECULAR_WEIGHT = 232.327
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 2
NUM_OF_ACCEPTOR = 1
NUM_OF_CHIRAL_ATOMS = 1
TPSA = 46.3300
HOMO = -12.8208
LUMO = -4.0384
mLOGS = -2.344
mLOGD = 1.469
mLOGPA = -4.182
@MOLECULE
KSH2210-00096502-01
38 39 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 N1 7.9120 -10.6500 -0.2510 N.4 1 LGD -0.6577
2 C1 13.9340 -13.2470 0.2480 C.2 1 LGD 0.6660
3 C2 12.6900 -12.4450 -0.0520 C.ar 1 LGD -0.0911
4 O1 14.4930 -13.9170 -0.6010 O.2 1 LGD -0.5686
5 C3 9.1090 -10.1330 -0.9470 C.3 1 LGD 0.1650
6 C4 6.7810 -9.6950 -0.2940 C.3 1 LGD 0.0869
7 C5 12.1360 -12.4570 -1.3490 C.ar 1 LGD -0.0773
8 C6 12.0620 -11.6730 0.9480 C.ar 1 LGD -0.0773
9 N2 14.4840 -13.2430 1.5140 N.am 1 LGD -0.6840
10 C7 10.3630 -10.9430 -0.6410 C.ar 1 LGD -0.1539
11 C8 10.9820 -11.7120 -1.6410 C.ar 1 LGD -0.1174
12 C9 10.9080 -10.9290 0.6540 C.ar 1 LGD -0.1174
13 C10 7.5290 -12.0180 -0.6810 C.3 1 LGD 0.1230
14 C11 5.5870 -10.1630 0.5790 C.3 1 LGD -0.0884
15 C12 6.3580 -12.5770 0.1600 C.3 1 LGD -0.1041
16 C13 5.1570 -11.6020 0.1870 C.3 1 LGD -0.0896
17 C14 5.9150 -10.0460 2.0910 C.3 1 LGD -0.1077
18 H1 8.9310 -10.1170 -2.0300 H 1 LGD 0.1042
19 H2 9.2950 -9.0970 -0.6340 H 1 LGD 0.1042
20 H3 7.1100 -8.7070 0.0550 H 1 LGD 0.0983
21 H4 6.4380 -9.5810 -1.3310 H 1 LGD 0.0983
22 H5 12.6000 -13.0450 -2.1370 H 1 LGD 0.1654
23 H6 12.4590 -11.6420 1.9580 H 1 LGD 0.1654
24 H7 14.0570 -12.7040 2.2520 H 1 LGD 0.3251
25 H8 15.3170 -13.7830 1.6940 H 1 LGD 0.3251
26 H9 10.5690 -11.7360 -2.6450 H 1 LGD 0.1386
27 H10 10.4340 -10.3410 1.4350 H 1 LGD 0.1386
28 H11 7.2340 -12.0020 -1.7380 H 1 LGD 0.1049
29 H12 8.3830 -12.7010 -0.5840 H 1 LGD 0.1049
30 H13 4.7410 -9.4930 0.3780 H 1 LGD 0.1017
31 H14 6.0390 -13.5440 -0.2490 H 1 LGD 0.0829
32 H15 6.7040 -12.7660 1.1840 H 1 LGD 0.0829
33 H16 4.6950 -11.5780 -0.8090 H 1 LGD 0.0766
34 H17 4.3900 -11.9720 0.8800 H 1 LGD 0.0766
35 H18 6.1540 -9.0080 2.3540 H 1 LGD 0.0530
36 H19 5.0560 -10.3580 2.7000 H 1 LGD 0.0530
37 H20 6.7740 -10.6700 2.3670 H 1 LGD 0.0530
38 H21 8.0322 -10.5320 0.7347 H 1 LGD 0.4409
@BOND
1 2 3 1
2 3 8 ar
3 2 4 2
4 1 5 1
5 1 6 1
6 7 11 ar
7 8 12 ar
8 2 9 am
9 5 10 1
10 10 11 ar
11 10 12 ar
12 1 13 1
13 6 14 1
14 13 15 1
15 15 16 1
16 14 17 1
17 14 16 1
18 3 7 ar
19 5 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 7 22 1
24 8 23 1
25 9 24 1
26 9 25 1
27 11 26 1
28 12 27 1
29 13 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 15 32 1
34 16 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
39 1 38 1