@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02214580-02 SOURCE = Kishida2016 SOURCE_ID = KS122-2419388 SUPPLIER = VitasMLab IDNUMBER = STK560688 MOLECULAR_FORMULA = C23H15N2O5FS MOLECULAR_WEIGHT = 450.445 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 6 HOMO = -8.8415 LUMO = -1.2114 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.6982 LOGP = 2.4273 NOTE = VitasMLab_STK560688;@<TRIPOS>MOLECULEKSH2016-02214580-02 47 51 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 2.7245 0.1687 0.1339 N.am 1 LGD -0.2540 2 C1 3.5081 -0.9998 -0.0519 C.ar 1 LGD -0.1331 3 C2 0.8362 1.6529 0.2801 C.2 1 LGD -0.2994 4 C3 3.2179 1.4289 0.2492 C.2 1 LGD 0.2623 5 C4 1.2304 0.1777 0.1519 C.3 1 LGD 0.1454 6 C5 2.0733 2.4448 0.2920 C.2 1 LGD 0.2638 7 N2 4.7106 -0.9902 -0.7006 N.ar 1 LGD -0.0862 8 S1 3.0312 -2.5053 0.6164 S.3 1 LGD 0.5004 9 C6 -0.4397 2.0560 0.2910 C.2 1 LGD 0.2541 10 C7 0.6517 -0.6179 1.3210 C.ar 1 LGD -0.0879 11 C8 4.4845 -3.1442 0.0587 C.ar 1 LGD -0.3559 12 C9 5.2562 -2.2286 -0.6217 C.ar 1 LGD -0.0265 13 C10 -0.8841 3.4558 0.5773 C.ar 1 LGD -0.1265 14 C11 4.9414 -4.4483 0.2431 C.ar 1 LGD -0.1141 15 O1 4.4349 1.7584 0.3058 O.2 1 LGD -0.2717 16 O2 2.2511 3.6911 0.2469 O.2 1 LGD -0.2418 17 O3 -2.1539 3.8962 0.2308 O.co2 1 LGD -0.1073 18 C12 -0.2612 -1.6489 1.0653 C.ar 1 LGD -0.1518 19 C13 -0.2586 4.4108 1.3780 C.ar 1 LGD -0.0876 20 C14 -2.3264 5.1620 0.7582 C.ar 1 LGD -0.0567 21 C15 -1.2044 5.5502 1.4738 C.ar 1 LGD -0.2056 22 C16 6.5072 -2.5397 -1.1497 C.ar 1 LGD -0.0653 23 O4 -1.4201 1.1890 0.0410 O.3 1 LGD -0.2217 24 C17 6.1961 -4.8005 -0.2826 C.ar 1 LGD 0.0476 25 C18 -0.7826 -2.3924 2.1241 C.ar 1 LGD 0.0798 26 C19 6.9728 -3.8483 -0.9662 C.ar 1 LGD -0.1310 27 F1 -1.6656 -3.3946 1.8656 F 1 LGD -0.1047 28 C20 1.0148 -0.3411 2.6488 C.ar 1 LGD -0.1004 29 O5 6.7043 -6.0786 -0.1052 O.3 1 LGD -0.2205 30 C21 0.4919 -1.0961 3.7023 C.ar 1 LGD -0.1090 31 C22 -0.4107 -2.1289 3.4420 C.ar 1 LGD -0.1412 32 C23 5.9366 -7.0861 -0.8050 C.3 1 LGD -0.0672 33 H1 0.8517 -0.2103 -0.7951 H 1 LGD 0.1186 34 H2 4.3465 -5.1670 0.7878 H 1 LGD 0.1473 35 H3 -0.5624 -1.8742 0.0523 H 1 LGD 0.1479 36 H4 0.6617 4.3121 1.9319 H 1 LGD 0.1853 37 H5 -3.2802 5.6304 0.5479 H 1 LGD 0.2000 38 H6 -1.0605 6.4753 2.0123 H 1 LGD 0.1760 39 H7 7.1057 -1.8054 -1.6710 H 1 LGD 0.1635 40 H8 -2.2465 1.6727 0.1092 H 1 LGD 0.2516 41 H9 7.9418 -4.1283 -1.3527 H 1 LGD 0.1476 42 H10 1.7158 0.4529 2.8623 H 1 LGD 0.1457 43 H11 0.7885 -0.8819 4.7188 H 1 LGD 0.1459 44 H12 -0.8171 -2.7163 4.2524 H 1 LGD 0.1500 45 H13 4.9184 -7.1206 -0.4171 H 1 LGD 0.0781 46 H14 6.4090 -8.0567 -0.6544 H 1 LGD 0.0781 47 H15 5.9176 -6.8560 -1.8709 H 1 LGD 0.0781@<TRIPOS>BOND1 1 2 1 2 3 5 1 3 1 4 am 4 1 5 1 5 4 6 1 6 2 7 2 7 2 8 1 8 3 9 2 9 5 10 1 10 8 11 1 11 7 12 1 12 9 13 1 13 11 14 ar 14 4 15 2 15 6 16 2 16 13 17 1 17 10 18 ar 18 13 19 2 19 17 20 1 20 19 21 1 21 12 22 ar 22 9 23 1 23 14 24 ar 24 18 25 ar 25 22 26 ar 26 25 27 1 27 10 28 ar 28 24 29 1 29 28 30 ar 30 30 31 ar 31 29 32 1 32 3 6 1 33 11 12 ar 34 25 31 ar 35 24 26 ar 36 20 21 2 37 5 33 1 38 14 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 26 41 1 46 28 42 1 47 30 43 1 48 31 44 1 49 32 45 1 50 32 46 1 51 32 47 1