@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-01853427-01 SOURCE = Namiki1610 SOURCE_ID = NS-012356653-0000 MOLECULAR_FORMULA = C18H22N3O3SCl MOLECULAR_WEIGHT = 395.910 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 HOMO = -9.7908 LUMO = -1.1207 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -5.3544 LOGP = 3.1932 NOTE =@<TRIPOS>MOLECULEHTS1610-01853427-01 48 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 8.6944 -11.2226 -0.4531 C.ar 1 LGD -0.8071 2 S1 6.9690 -10.8254 -0.6125 S.O2 1 LGD 2.5809 3 N1 10.9486 -11.0986 -0.2833 N.ar 1 LGD -0.1657 4 C2 9.7421 -10.3604 -0.2133 C.ar 1 LGD 0.1303 5 N2 10.6664 -12.4209 -0.5329 N.ar 1 LGD -0.0846 6 C3 9.3141 -12.5534 -0.6179 C.ar 1 LGD 0.0044 7 C4 12.2214 -10.5972 -0.4016 C.2 1 LGD 0.3846 8 N3 6.3321 -11.0713 0.9619 N.pl3 1 LGD -0.7906 9 C5 13.4087 -11.5020 -0.1134 C.ar 1 LGD -0.1170 10 O1 6.3481 -11.8582 -1.4885 O.2 1 LGD -0.8585 11 O2 6.8357 -9.3740 -0.9251 O.2 1 LGD -0.8585 12 O3 12.3920 -9.4054 -0.7815 O.2 1 LGD -0.3162 13 C6 13.3477 -12.7252 0.5761 C.ar 1 LGD -0.0305 14 C7 9.6496 -8.8895 0.1588 C.3 1 LGD -0.1682 15 C8 8.6465 -13.8930 -0.8477 C.3 1 LGD -0.1546 16 C9 14.5830 -13.5406 0.7839 C.ar 1 LGD -0.0890 17 Cl1 14.4657 -15.0560 1.5913 Cl 1 LGD -0.0110 18 C10 6.0917 -9.9455 1.8751 C.3 1 LGD 0.0068 19 C11 5.7684 -12.3704 1.3581 C.3 1 LGD 0.0068 20 C12 14.7647 -11.0082 -0.5421 C.ar 1 LGD -0.0812 21 C13 15.9148 -11.7699 -0.3378 C.ar 1 LGD -0.1408 22 C14 15.8235 -13.0948 0.3402 C.ar 1 LGD -0.0888 23 C15 4.6025 -9.5513 1.9048 C.3 1 LGD -0.1748 24 C16 4.2798 -12.4459 0.9771 C.3 1 LGD -0.1748 25 C17 3.7563 -10.5397 2.7306 C.3 1 LGD -0.1514 26 C18 3.3168 -11.8338 2.0128 C.3 1 LGD -0.1514 27 H1 12.4312 -13.0870 1.0123 H 1 LGD 0.1637 28 H2 8.7473 -8.7048 0.7359 H 1 LGD 0.1138 29 H3 9.6348 -8.2834 -0.7458 H 1 LGD 0.1138 30 H4 10.4987 -8.6026 0.7771 H 1 LGD 0.1138 31 H5 7.9670 -13.8348 -1.6950 H 1 LGD 0.1066 32 H6 8.1017 -14.1879 0.0465 H 1 LGD 0.1066 33 H7 9.4023 -14.6482 -1.0605 H 1 LGD 0.1066 34 H8 6.4271 -10.2101 2.8784 H 1 LGD 0.0884 35 H9 6.6730 -9.0835 1.5529 H 1 LGD 0.0884 36 H10 6.3027 -13.1586 0.8317 H 1 LGD 0.0884 37 H11 5.8960 -12.5342 2.4287 H 1 LGD 0.0884 38 H12 14.8594 -10.0539 -1.0392 H 1 LGD 0.1566 39 H13 16.8735 -11.4002 -0.6711 H 1 LGD 0.1481 40 H14 16.7111 -13.6916 0.4926 H 1 LGD 0.1525 41 H15 4.5325 -8.5742 2.3816 H 1 LGD 0.0910 42 H16 4.2064 -9.4535 0.8938 H 1 LGD 0.0910 43 H17 4.1236 -11.9577 0.0155 H 1 LGD 0.0910 44 H18 4.0091 -13.4932 0.8470 H 1 LGD 0.0910 45 H19 4.3082 -10.8051 3.6322 H 1 LGD 0.0753 46 H20 2.8532 -10.0255 3.0590 H 1 LGD 0.0753 47 H21 2.3708 -11.6433 1.5064 H 1 LGD 0.0753 48 H22 3.1166 -12.5820 2.7797 H 1 LGD 0.0753@<TRIPOS>BOND1 1 2 1 2 3 4 1 3 1 4 2 4 5 6 2 5 1 6 1 6 3 7 1 7 2 8 1 8 7 9 1 9 2 10 2 10 2 11 2 11 7 12 2 12 9 13 ar 13 4 14 1 14 6 15 1 15 13 16 ar 16 16 17 1 17 8 18 1 18 8 19 1 19 9 20 ar 20 20 21 ar 21 21 22 ar 22 18 23 1 23 19 24 1 24 23 25 1 25 24 26 1 26 3 5 1 27 25 26 1 28 16 22 ar 29 13 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1