@COMMENT
LIGANDBOX_ID = KSH2016-00534309-01
SOURCE = Kishida2016
SOURCE_ID = KS122-0581994
SUPPLIER = ChemDiv
IDNUMBER = 7752-0230
MOLECULAR_FORMULA = C18H16N3OCl
MOLECULAR_WEIGHT = 325.799
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
HOMO = -8.4448
LUMO = -1.1137
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -5.4471
LOGP = 4.3915
NOTE = ChemDiv_7752-0230;IBS_STOCK5S-38833;VitasMLab_STK210658;
@MOLECULE
KSH2016-00534309-01
39 42 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -1.7438 -0.6534 0.0400 N.ar 1 LGD -0.0318
2 C1 -0.4014 -0.5198 -0.0309 C.ar 1 LGD 0.0148
3 C2 -2.4858 0.4891 0.1425 C.ar 1 LGD 0.1353
4 N2 -2.1802 -1.9261 0.0141 N.ar 1 LGD -0.1115
5 C3 0.0924 -1.8210 -0.0876 C.ar 1 LGD -0.1747
6 C4 -1.7841 1.7094 0.1653 C.ar 1 LGD -0.2607
7 N3 0.4047 0.5690 -0.0204 N.ar 1 LGD -0.1009
8 C5 -1.0928 -2.7314 -0.0642 C.ar 1 LGD -0.0401
9 C6 -0.2764 1.7485 0.0542 C.ar 1 LGD 0.0085
10 C7 -2.5309 3.0061 0.3023 C.2 1 LGD 0.2773
11 C8 1.5339 -2.2544 -0.0996 C.ar 1 LGD 0.0167
12 C9 -4.0042 0.4394 0.2477 C.3 1 LGD -0.1256
13 C10 -4.0365 2.9345 0.5096 C.3 1 LGD -0.1944
14 O1 -1.9411 4.1200 0.2617 O.2 1 LGD -0.2985
15 C11 -4.6973 1.7382 -0.2037 C.3 1 LGD -0.0989
16 C12 2.5656 -1.4724 -0.8606 C.ar 1 LGD -0.1098
17 C13 1.9165 -3.3901 0.6209 C.ar 1 LGD -0.1098
18 C14 4.2988 -3.0775 -0.0520 C.ar 1 LGD -0.0668
19 C15 -1.1591 -4.2354 -0.2226 C.3 1 LGD -0.1378
20 C16 3.3476 -3.8216 0.6420 C.ar 1 LGD -0.1254
21 C17 3.9030 -1.8653 -0.8302 C.ar 1 LGD -0.1254
22 Cl1 5.9496 -3.5632 -0.0190 Cl 1 LGD -0.0281
23 C18 -4.6545 1.8973 -1.7362 C.3 1 LGD -0.2122
24 H1 0.3345 2.6431 0.0518 H 1 LGD 0.1986
25 H2 -4.4011 -0.3900 -0.3392 H 1 LGD 0.1200
26 H3 -4.2589 0.2527 1.2911 H 1 LGD 0.1200
27 H4 -4.2232 2.8476 1.5798 H 1 LGD 0.1157
28 H5 -4.4923 3.8624 0.1643 H 1 LGD 0.1157
29 H6 -5.7441 1.6924 0.0967 H 1 LGD 0.1054
30 H7 2.2822 -0.6114 -1.4469 H 1 LGD 0.1442
31 H8 1.1921 -3.9491 1.1930 H 1 LGD 0.1442
32 H9 -0.3415 -4.5754 -0.8566 H 1 LGD 0.0986
33 H10 -2.1050 -4.5146 -0.6852 H 1 LGD 0.0986
34 H11 -1.0853 -4.7090 0.7551 H 1 LGD 0.0986
35 H12 3.6394 -4.6994 1.2001 H 1 LGD 0.1459
36 H13 4.6467 -1.3012 -1.3739 H 1 LGD 0.1459
37 H14 -5.1625 1.0577 -2.2097 H 1 LGD 0.0828
38 H15 -3.6282 1.9344 -2.0991 H 1 LGD 0.0828
39 H16 -5.1639 2.8151 -2.0280 H 1 LGD 0.0828
@BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 3 6 2
6 2 7 1
7 4 8 2
8 6 9 1
9 6 10 1
10 5 11 1
11 3 12 1
12 13 15 1
13 10 14 2
14 12 15 1
15 11 16 ar
16 11 17 ar
17 18 20 ar
18 8 19 1
19 17 20 ar
20 16 21 ar
21 18 22 1
22 15 23 1
23 5 8 1
24 7 9 2
25 10 13 1
26 18 21 ar
27 9 24 1
28 12 25 1
29 12 26 1
30 13 27 1
31 13 28 1
32 15 29 1
33 16 30 1
34 17 31 1
35 19 32 1
36 19 33 1
37 19 34 1
38 20 35 1
39 21 36 1
40 23 37 1
41 23 38 1
42 23 39 1