@COMMENT
LIGANDBOX_ID = KSH2017-02454458-01
SOURCE = Kishida2017
SOURCE_ID = KL-001-2224-854
Molecular_Formula = C15H15ClN6O
Num_H_Acceptors = 5
Num_H_Donors = 1
Molecular_Weight = 330.77219
MOLECULAR_FORMULA = C15H15N6OCl
MOLECULAR_WEIGHT = 330.779
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 5
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 85.0700
HOMO = -9.2452
LUMO = -0.9320
LOGP = 1.738
LOGS = -2.955
@MOLECULE
KSH2017-02454458-01
38 40 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -1.5968 -0.3510 -1.2533 C.ar 1 LGD 0.2140
2 N1 -2.8238 -0.6910 -0.7363 N.ar 1 LGD -0.0260
3 N2 -1.7738 0.6580 -2.1063 N.ar 1 LGD -0.3124
4 N3 -3.1348 0.9860 -2.1283 N.ar 1 LGD -0.0742
5 C2 -3.7078 0.1580 -1.2803 C.ar 1 LGD -0.0740
6 C3 -3.1388 -1.6040 0.2687 C.ar 1 LGD -0.0462
7 C4 -0.2828 -0.9670 -0.9413 C.2 1 LGD 0.6377
8 C5 -5.0918 0.1810 -0.9753 C.ar 1 LGD -0.0806
9 C6 -4.4998 -1.6200 0.5877 C.ar 1 LGD -0.0252
10 C7 -5.4848 -0.7430 -0.0283 C.ar 1 LGD -0.1044
11 O1 -0.1488 -1.9010 -0.1703 O.2 1 LGD -0.6315
12 Cl1 -5.0408 -2.7410 1.7987 Cl 1 LGD -0.0491
13 C8 2.8612 0.3360 -0.3163 C.3 1 LGD -0.1134
14 C9 1.9802 0.6010 0.9297 C.ar 1 LGD 0.3022
15 N4 1.4102 1.8220 1.0657 N.ar 1 LGD -0.6305
16 N5 0.9502 -0.2250 2.9597 N.ar 1 LGD -0.6252
17 N6 0.8412 -0.4360 -1.5653 N.am 1 LGD -0.5411
18 C10 2.2182 -0.7890 -1.1843 C.3 1 LGD 0.0942
19 C11 1.7422 -0.4150 1.8847 C.ar 1 LGD 0.2876
20 C12 4.2702 -0.1350 0.1407 C.3 1 LGD -0.0875
21 C13 3.0542 1.6090 -1.2023 C.3 1 LGD -0.0875
22 C14 0.6212 2.0130 2.1407 C.ar 1 LGD 0.2848
23 C15 0.3912 0.9950 3.0827 C.ar 1 LGD 0.2765
24 H1 -2.3738 -2.2260 0.7097 H 1 LGD 0.2221
25 H2 -5.7808 0.8740 -1.4443 H 1 LGD 0.1755
26 H3 -6.5248 -0.8060 0.2727 H 1 LGD 0.1630
27 H4 0.7072 0.3060 -2.2373 H 1 LGD 0.3410
28 H5 2.2372 -1.7380 -0.6353 H 1 LGD 0.0654
29 H6 2.8132 -0.9320 -2.0963 H 1 LGD 0.0654
30 H7 2.1782 -1.4080 1.7817 H 1 LGD 0.0371
31 H8 4.7362 0.6130 0.7947 H 1 LGD 0.0455
32 H9 4.2192 -1.0800 0.6947 H 1 LGD 0.0455
33 H10 4.9322 -0.2910 -0.7203 H 1 LGD 0.0455
34 H11 3.5522 2.4100 -0.6393 H 1 LGD 0.0455
35 H12 3.6762 1.3850 -2.0783 H 1 LGD 0.0455
36 H13 2.0962 1.9990 -1.5683 H 1 LGD 0.0455
37 H14 0.1652 2.9960 2.2457 H 1 LGD 0.0346
38 H15 -0.2498 1.1570 3.9477 H 1 LGD 0.0347
@BOND
1 1 2 1
2 1 3 2
3 3 4 1
4 2 5 1
5 2 6 1
6 1 7 1
7 5 8 1
8 6 9 2
9 8 10 2
10 7 11 2
11 9 12 1
12 4 5 2
13 9 10 1
14 13 14 1
15 14 15 ar
16 16 19 ar
17 17 18 1
18 13 18 1
19 14 19 ar
20 13 20 1
21 13 21 1
22 15 22 ar
23 16 23 ar
24 22 23 ar
25 7 17 am
26 6 24 1
27 8 25 1
28 10 26 1
29 17 27 1
30 18 28 1
31 18 29 1
32 19 30 1
33 20 31 1
34 20 32 1
35 20 33 1
36 21 34 1
37 21 35 1
38 21 36 1
39 22 37 1
40 23 38 1