@COMMENT
LIGANDBOX_ID = HTS2204-00328509-02
SOURCE = Namiki2204
SOURCE_ID = NS-000770703-0000
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 = -12.8388
LUMO = -4.0662
mLOGS = -1.718
mLOGD = 1.275
mLOGPA = -4.000
@MOLECULE
HTS2204-00328509-02
38 39 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 N1 -0.4106 -1.0741 -0.1589 N.4 1 LGD -0.6646
2 C1 -0.7335 -1.6470 1.1730 C.3 1 LGD 0.1079
3 C2 -2.2650 -1.7246 1.4231 C.3 1 LGD -0.0797
4 C3 -2.9582 -2.5191 0.2894 C.3 1 LGD -0.0903
5 C4 -2.5713 -1.9602 -1.0973 C.3 1 LGD -0.0995
6 C5 -1.0326 -1.8575 -1.2560 C.3 1 LGD 0.1104
7 C6 -2.5587 -2.3445 2.8070 C.3 1 LGD -0.0923
8 C7 -0.7579 0.3632 -0.2296 C.3 1 LGD 0.1643
9 C8 0.4961 1.1887 -0.4713 C.ar 1 LGD -0.1571
10 C9 0.4714 2.2206 -1.4229 C.ar 1 LGD -0.1251
11 C10 1.6050 3.0214 -1.6327 C.ar 1 LGD -0.0702
12 C11 2.7863 2.8009 -0.8955 C.ar 1 LGD -0.0941
13 C12 2.8088 1.7588 0.0558 C.ar 1 LGD -0.0702
14 C13 1.6709 0.9642 0.2697 C.ar 1 LGD -0.1251
15 C14 3.9908 3.6810 -1.1241 C.2 1 LGD 0.6662
16 O1 3.9800 4.5983 -1.9247 O.2 1 LGD -0.5684
17 N2 5.1580 3.4734 -0.4198 N.am 1 LGD -0.6835
18 H1 -0.3130 -2.6527 1.2283 H 1 LGD 0.0978
19 H2 -0.2652 -1.0349 1.9461 H 1 LGD 0.0978
20 H3 -2.6746 -0.7065 1.4265 H 1 LGD 0.0649
21 H4 -2.6663 -3.5760 0.3472 H 1 LGD 0.0769
22 H5 -4.0483 -2.4789 0.4133 H 1 LGD 0.0769
23 H6 -2.9770 -2.6096 -1.8831 H 1 LGD 0.0812
24 H7 -3.0286 -0.9726 -1.2364 H 1 LGD 0.0812
25 H8 -0.6081 -2.8631 -1.2428 H 1 LGD 0.0997
26 H9 -0.7879 -1.3926 -2.2128 H 1 LGD 0.0997
27 H10 -3.6387 -2.3689 3.0006 H 1 LGD 0.0592
28 H11 -2.1755 -3.3711 2.8689 H 1 LGD 0.0592
29 H12 -2.0866 -1.7545 3.6030 H 1 LGD 0.0592
30 H13 -1.4739 0.5209 -1.0379 H 1 LGD 0.1070
31 H14 -1.2286 0.6690 0.7060 H 1 LGD 0.1070
32 H15 -0.4327 2.4123 -1.9943 H 1 LGD 0.1363
33 H16 1.5586 3.8205 -2.3676 H 1 LGD 0.1658
34 H17 3.7006 1.5620 0.6430 H 1 LGD 0.1658
35 H18 1.7048 0.1794 1.0201 H 1 LGD 0.1363
36 H19 5.2215 2.7265 0.2545 H 1 LGD 0.3249
37 H20 5.9481 4.0791 -0.5853 H 1 LGD 0.3249
38 H21 0.5915 -1.1324 -0.2810 H 1 LGD 0.4496
@BOND
1 1 8 1
2 8 9 1
3 9 10 ar
4 10 11 ar
5 11 12 ar
6 12 15 1
7 15 16 2
8 15 17 am
9 12 13 ar
10 13 14 ar
11 9 14 ar
12 1 2 1
13 2 3 1
14 3 4 1
15 4 5 1
16 5 6 1
17 1 6 1
18 3 7 1
19 2 18 1
20 2 19 1
21 3 20 1
22 4 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 10 32 1
34 11 33 1
35 13 34 1
36 14 35 1
37 17 36 1
38 17 37 1
39 1 38 1