@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-03389069-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-3341-484 Molecular_Formula = C18H19N3O Num_H_Acceptors = 3 Num_H_Donors = 1 Molecular_Weight = 293.36296 MOLECULAR_FORMULA = C18H19N3O MOLECULAR_WEIGHT = 293.370 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 54.8800 HOMO = -8.8418 LUMO = -0.4862 LOGP = 4.104 LOGS = -4.972@<TRIPOS>MOLECULEKSH2017-03389069-01 41 44 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 3.6479 0.2769 -0.5346 C.ar 1 LGD -0.0990 2 C2 4.1879 0.8689 -1.6836 C.ar 1 LGD -0.2263 3 C3 3.3979 0.9459 -2.8366 C.ar 1 LGD 0.3908 4 N1 2.1319 0.4939 -2.8806 N.ar 1 LGD -0.6508 5 C4 1.5929 -0.0641 -1.7736 C.ar 1 LGD 0.3531 6 C5 2.3249 -0.2221 -0.5636 C.ar 1 LGD -0.1219 7 C6 0.1599 -0.5011 -1.9076 C.2 1 LGD 0.5875 8 C7 1.7169 -0.9391 0.6624 C.3 1 LGD -0.0548 9 C8 1.8319 -0.0991 1.9794 C.3 1 LGD -0.0832 10 C9 2.0409 -1.4751 2.6944 C.3 1 LGD -0.0980 11 C10 2.6949 -1.9521 1.3554 C.3 1 LGD -0.0832 12 O1 -0.1781 -1.2471 -2.8106 O.2 1 LGD -0.5793 13 C11 -2.5861 1.9399 0.1274 C.3 1 LGD -0.1908 14 C12 -3.0221 0.5699 -0.3066 C.ar 1 LGD 0.3914 15 C13 -1.6611 2.1299 1.3034 C.3 1 LGD -0.1209 16 C14 -3.0891 2.5879 1.3944 C.3 1 LGD -0.1209 17 N2 -4.3331 0.2869 -0.1386 N.ar 1 LGD -0.6409 18 C15 -2.1081 -0.3451 -0.8866 C.ar 1 LGD -0.0381 19 N3 -0.7741 0.0379 -1.0256 N.am 1 LGD -0.4492 20 C16 -4.7861 -0.9251 -0.5086 C.ar 1 LGD 0.3655 21 C17 -2.5941 -1.6231 -1.2436 C.ar 1 LGD -0.1270 22 C18 -3.9541 -1.9111 -1.0546 C.ar 1 LGD -0.2214 23 H1 4.2609 0.2109 0.3584 H 1 LGD 0.1480 24 H2 5.2039 1.2529 -1.6836 H 1 LGD 0.1485 25 H3 3.7859 1.3909 -3.7526 H 1 LGD 0.0288 26 H4 0.7259 -1.3761 0.5034 H 1 LGD 0.0868 27 H5 2.6909 0.5769 2.0434 H 1 LGD 0.0555 28 H6 0.9329 0.4539 2.2694 H 1 LGD 0.0555 29 H7 2.6999 -1.4621 3.5694 H 1 LGD 0.0508 30 H8 1.1129 -1.9961 2.9594 H 1 LGD 0.0508 31 H9 3.7649 -1.7351 1.2794 H 1 LGD 0.0555 32 H10 2.5379 -3.0061 1.1024 H 1 LGD 0.0555 33 H11 -2.4311 2.6019 -0.7206 H 1 LGD 0.0942 34 H12 -1.3801 1.2499 1.8754 H 1 LGD 0.0763 35 H13 -0.8881 2.8899 1.2204 H 1 LGD 0.0763 36 H14 -3.2801 3.6579 1.3714 H 1 LGD 0.0763 37 H15 -3.7571 2.0189 2.0354 H 1 LGD 0.0763 38 H16 -0.4731 0.8369 -0.4866 H 1 LGD 0.3382 39 H17 -5.8471 -1.1131 -0.3496 H 1 LGD 0.0226 40 H18 -1.9451 -2.3991 -1.6336 H 1 LGD 0.1763 41 H19 -4.3541 -2.8851 -1.3226 H 1 LGD 0.1452@<TRIPOS>BOND1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 8 11 1 13 7 12 2 14 13 14 1 15 13 15 1 16 13 16 1 17 14 17 ar 18 14 18 ar 19 18 19 1 20 17 20 ar 21 18 21 ar 22 21 22 ar 23 15 16 1 24 20 22 ar 25 7 19 am 26 1 23 1 27 2 24 1 28 3 25 1 29 8 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1