@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-01258561-01 SOURCE = Kishida2016 SOURCE_ID = KS122-1383177 SUPPLIER = ChemDiv IDNUMBER = G802-0587 MOLECULAR_FORMULA = C21H18N4O2S MOLECULAR_WEIGHT = 390.466 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 HOMO = -8.6606 LUMO = -0.6962 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -6.6659 LOGP = 4.3403 NOTE = ChemDiv_G802-0587;@<TRIPOS>MOLECULEKSH2016-01258561-01 46 49 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.4436 0.9461 0.4486 C.ar 1 LGD -0.1416 2 N1 -0.5400 -0.2602 -0.1064 N.ar 1 LGD -0.0068 3 C2 -1.6557 1.8105 0.5258 C.2 1 LGD 0.3603 4 N2 0.7769 1.2601 0.9363 N.ar 1 LGD 0.0034 5 N3 -2.8339 1.2852 -0.0631 N.am 1 LGD -0.2190 6 C3 0.7066 -0.7400 0.0487 C.ar 1 LGD -0.2572 7 N4 1.5241 0.1581 0.6712 N.ar 1 LGD -0.1126 8 C4 -1.6546 -0.8135 -0.6569 C.2 1 LGD -0.1409 9 C5 -2.8112 -0.0151 -0.6398 C.2 1 LGD -0.0123 10 C6 -4.0691 1.9625 0.0394 C.ar 1 LGD 0.0188 11 S1 1.1817 -2.3100 -0.4273 S.3 1 LGD 0.3030 12 C7 -4.2046 3.2630 -0.4491 C.ar 1 LGD -0.0875 13 C8 -5.5185 3.9777 -0.3447 C.ar 1 LGD -0.0672 14 O1 -1.6529 2.9463 1.1002 O.2 1 LGD -0.2928 15 C9 3.5716 -3.7301 -0.1613 C.2 1 LGD 0.2717 16 C10 2.9763 -2.3334 -0.0728 C.3 1 LGD -0.2989 17 C11 -5.2444 1.2623 0.6430 C.ar 1 LGD -0.1411 18 C12 -6.6252 3.3170 0.2115 C.ar 1 LGD -0.0754 19 O2 2.8288 -4.7439 -0.2837 O.2 1 LGD -0.2949 20 C13 -6.4739 1.9122 0.7137 C.ar 1 LGD -0.1112 21 C14 5.0711 -3.8601 -0.0867 C.ar 1 LGD -0.1524 22 C15 -5.6148 5.4105 -0.8382 C.3 1 LGD -0.1675 23 C16 -7.9812 3.9920 0.3211 C.3 1 LGD -0.1683 24 C17 5.6575 -5.1301 -0.1429 C.ar 1 LGD -0.0761 25 C18 5.9652 -2.6580 0.0487 C.ar 1 LGD -0.0761 26 C19 7.3505 -2.8088 0.1001 C.ar 1 LGD -0.1431 27 C20 7.1424 -5.2904 -0.0772 C.ar 1 LGD -0.1431 28 C21 7.9612 -4.1700 0.0353 C.ar 1 LGD -0.1013 29 H1 -1.5686 -1.8117 -1.0684 H 1 LGD 0.2006 30 H2 -3.7637 -0.3204 -1.0559 H 1 LGD 0.1799 31 H3 -3.3585 3.7605 -0.9013 H 1 LGD 0.1528 32 H4 3.1726 -1.9819 0.9403 H 1 LGD 0.1431 33 H5 3.4974 -1.7076 -0.7972 H 1 LGD 0.1431 34 H6 -5.1477 0.2537 1.0180 H 1 LGD 0.1379 35 H7 -7.3216 1.3969 1.1413 H 1 LGD 0.1393 36 H8 -6.4053 5.4954 -1.5824 H 1 LGD 0.0868 37 H9 -4.6727 5.7159 -1.2916 H 1 LGD 0.0868 38 H10 -5.8306 6.0719 0.0002 H 1 LGD 0.0868 39 H11 -7.8904 4.9170 0.8888 H 1 LGD 0.0852 40 H12 -8.6867 3.3370 0.8307 H 1 LGD 0.0852 41 H13 -8.3634 4.2111 -0.6751 H 1 LGD 0.0852 42 H14 5.0426 -6.0136 -0.2336 H 1 LGD 0.1477 43 H15 5.5519 -1.6626 0.1049 H 1 LGD 0.1477 44 H16 7.9846 -1.9390 0.1899 H 1 LGD 0.1416 45 H17 7.5799 -6.2771 -0.1191 H 1 LGD 0.1416 46 H18 9.0343 -4.2852 0.0788 H 1 LGD 0.1388@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 1 4 2 4 3 5 am 5 2 6 1 6 4 7 1 7 2 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 10 12 ar 12 12 13 ar 13 3 14 2 14 15 16 1 15 11 16 1 16 10 17 ar 17 18 20 ar 18 15 19 2 19 17 20 ar 20 15 21 1 21 13 22 1 22 18 23 1 23 21 24 ar 24 21 25 ar 25 25 26 ar 26 24 27 ar 27 26 28 ar 28 6 7 2 29 8 9 2 30 13 18 ar 31 27 28 ar 32 8 29 1 33 9 30 1 34 12 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1