@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02121789-01 SOURCE = Kishida2016 SOURCE_ID = KS122-2325402 SUPPLIER = VitasMLab IDNUMBER = STK325673 MOLECULAR_FORMULA = C21H18N3O5S3 MOLECULAR_WEIGHT = 488.586 MOLECULAR_CHARGE = -1 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 7 HOMO = -4.9440 LUMO = 1.3334 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -4.9186 LOGP = 1.4631 NOTE = VitasMLab_STK325673;@<TRIPOS>MOLECULEKSH2016-02121789-01 50 53 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 S1 0.0239 -0.3996 0.4466 S.O2 1 LGD 2.5407 2 C1 1.7436 -0.0911 0.0900 C.ar 1 LGD -0.6342 3 C2 3.9841 0.5757 1.0696 C.ar 1 LGD -0.0113 4 C3 2.2644 -0.0500 -1.2106 C.ar 1 LGD -0.1906 5 C4 4.5137 0.6721 -0.3447 C.ar 1 LGD -0.2062 6 N1 -0.6756 1.1370 0.1765 N.pl3 1 LGD -0.7819 7 C5 2.6401 0.2233 1.2492 C.ar 1 LGD -0.0778 8 C6 3.6790 0.3713 -1.4227 C.ar 1 LGD -0.1054 9 C7 4.8220 0.8396 2.3011 C.2 1 LGD 0.3321 10 S2 1.3649 -0.4317 -2.6117 S.3 1 LGD 0.3236 11 S3 6.0853 1.2441 -0.7085 S.3 1 LGD 0.4216 12 O1 -0.5807 -1.3422 -0.5376 O.2 1 LGD -0.8550 13 O2 -0.1077 -0.6420 1.9116 O.2 1 LGD -0.8550 14 C8 6.6111 -0.0708 -1.6563 C.ar 1 LGD -0.2040 15 C9 1.8103 -2.0757 -2.8033 C.ar 1 LGD -0.1457 16 N2 6.8243 -1.2838 -1.0583 N.ar 1 LGD -0.0941 17 N3 2.4837 -2.7460 -1.8130 N.ar 1 LGD -0.1425 18 O3 6.0422 1.1434 2.2298 O.co2 1 LGD -0.5377 19 O4 -2.2118 3.4626 0.0440 O.3 1 LGD -0.3019 20 C10 -1.5124 1.3927 -1.0128 C.3 1 LGD -0.0342 21 C11 -0.2016 2.3038 0.9426 C.3 1 LGD -0.0342 22 O5 4.3032 0.7534 3.4479 O.co2 1 LGD -0.5377 23 C12 -1.3479 3.3016 1.2028 C.3 1 LGD -0.0114 24 C13 -1.7727 2.8959 -1.2134 C.3 1 LGD -0.0114 25 C14 7.2527 -2.3686 -1.7727 C.ar 1 LGD -0.0686 26 C15 2.8447 -4.0585 -1.9389 C.ar 1 LGD -0.0349 27 C16 6.8288 0.1116 -3.0250 C.ar 1 LGD -0.1603 28 C17 1.4549 -2.7290 -3.9873 C.ar 1 LGD -0.1854 29 C18 2.4948 -4.8038 -3.1874 C.ar 1 LGD -0.2023 30 C19 7.4918 -2.2392 -3.2448 C.ar 1 LGD -0.1815 31 C20 1.8084 -4.1557 -4.2006 C.ar 1 LGD -0.0905 32 C21 7.2838 -1.0206 -3.8696 C.ar 1 LGD -0.1134 33 H1 2.2355 0.1699 2.2481 H 1 LGD 0.1862 34 H2 4.0458 0.4663 -2.4342 H 1 LGD 0.1360 35 H3 -1.0215 0.9975 -1.9010 H 1 LGD 0.0960 36 H4 -2.4656 0.8787 -0.8886 H 1 LGD 0.0960 37 H5 0.2139 1.9823 1.8977 H 1 LGD 0.0960 38 H6 0.5895 2.7991 0.3785 H 1 LGD 0.0960 39 H7 -0.9297 4.2717 1.4722 H 1 LGD 0.0880 40 H8 -1.9603 2.9440 2.0307 H 1 LGD 0.0880 41 H9 -2.5436 3.0486 -1.9687 H 1 LGD 0.0880 42 H10 -0.8578 3.3980 -1.5313 H 1 LGD 0.0880 43 H11 7.3940 -3.2751 -1.1976 H 1 LGD 0.1676 44 H12 3.3751 -4.4766 -1.0922 H 1 LGD 0.1749 45 H13 6.6564 1.0781 -3.4761 H 1 LGD 0.1398 46 H14 0.9173 -2.1957 -4.7577 H 1 LGD 0.1349 47 H15 2.7740 -5.8415 -3.2961 H 1 LGD 0.1283 48 H16 7.8271 -3.0918 -3.8166 H 1 LGD 0.1252 49 H17 1.5397 -4.6690 -5.1122 H 1 LGD 0.1316 50 H18 7.4473 -0.8976 -4.9302 H 1 LGD 0.1306@<TRIPOS>BOND1 1 2 1 2 3 7 ar 3 2 4 ar 4 3 5 ar 5 1 6 1 6 2 7 ar 7 4 8 ar 8 3 9 1 9 4 10 1 10 5 11 1 11 1 12 2 12 1 13 2 13 11 14 1 14 10 15 1 15 14 16 ar 16 15 17 ar 17 9 18 2 18 19 23 1 19 6 20 1 20 6 21 1 21 9 22 1 22 21 23 1 23 20 24 1 24 16 25 ar 25 17 26 ar 26 14 27 ar 27 15 28 ar 28 29 31 ar 29 30 32 ar 30 28 31 ar 31 27 32 ar 32 19 24 1 33 5 8 ar 34 26 29 ar 35 25 30 ar 36 7 33 1 37 8 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 30 48 1 52 31 49 1 53 32 50 1