@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02590980-01 SOURCE = Kishida2016 SOURCE_ID = KS122-2848174 SUPPLIER = UkrOrgSynthesis IDNUMBER = PB96939413 MOLECULAR_FORMULA = C23H25N5O2S2 MOLECULAR_WEIGHT = 467.616 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.4783 LUMO = -0.3642 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.5745 LOGP = 4.1657 NOTE = UkrOrgSynthesis_PB96939413;@<TRIPOS>MOLECULEKSH2016-02590980-01 57 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 O1 -0.0229 0.0346 -0.3885 O.2 1 LGD -0.3780 2 C1 1.2269 0.0094 -0.2122 C.2 1 LGD 0.3039 3 C2 2.0646 1.2675 -0.1074 C.3 1 LGD -0.2864 4 S1 1.3559 2.4002 1.1345 S.3 1 LGD 0.2782 5 C3 2.0950 3.8726 0.6961 C.ar 1 LGD -0.2669 6 N1 3.4419 3.9480 0.5588 N.ar 1 LGD -0.0750 7 N2 3.7121 5.2328 0.2690 N.ar 1 LGD -0.0736 8 C4 2.5040 5.8395 0.2591 C.ar 1 LGD -0.0157 9 C5 2.4427 7.3315 0.0499 C.ar 1 LGD -0.3030 10 C6 3.4604 8.0185 -0.6055 C.ar 1 LGD -0.0956 11 C7 3.2107 9.4780 -0.5784 C.ar 1 LGD -0.1464 12 C8 2.0413 9.7572 0.1122 C.ar 1 LGD -0.3876 13 S2 1.2568 8.3700 0.7201 S.3 1 LGD 0.4549 14 N3 1.4313 5.0435 0.4981 N.ar 1 LGD -0.0941 15 C9 -0.0109 5.3757 0.5408 C.3 1 LGD 0.0146 16 C10 -0.9417 4.3153 -0.0800 C.3 1 LGD 0.0089 17 C11 -2.3602 4.8319 -0.3341 C.3 1 LGD -0.1887 18 C12 -2.8763 3.8469 -1.3916 C.3 1 LGD -0.1929 19 C13 -1.6129 3.3477 -2.1120 C.3 1 LGD -0.0204 20 O2 -0.5023 3.9184 -1.3912 O.3 1 LGD -0.2730 21 N4 1.9059 -1.1595 -0.1008 N.am 1 LGD -0.3793 22 C14 1.2643 -2.4770 -0.1527 C.3 1 LGD -0.0058 23 C15 2.3009 -3.5987 0.0114 C.3 1 LGD -0.0978 24 C16 1.7065 -4.9943 -0.0041 C.ar 1 LGD -0.1486 25 C17 0.3534 -5.3463 -0.0007 C.ar 1 LGD -0.1031 26 N5 0.2419 -6.7140 -0.0091 N.ar 1 LGD -0.1856 27 C18 1.4894 -7.2531 -0.0165 C.ar 1 LGD -0.0116 28 C19 1.8191 -8.7019 -0.0233 C.ar 1 LGD -0.1388 29 C20 3.1813 -9.0277 -0.0267 C.ar 1 LGD -0.1118 30 C21 4.2396 -7.9463 -0.0238 C.ar 1 LGD -0.1606 31 C22 3.8902 -6.5884 -0.0174 C.ar 1 LGD -0.0739 32 C23 2.4362 -6.2685 -0.0141 C.ar 1 LGD -0.0943 33 H1 2.0586 1.7271 -1.0960 H 1 LGD 0.1326 34 H2 3.0814 0.9880 0.1716 H 1 LGD 0.1326 35 H3 4.3251 7.5599 -1.0626 H 1 LGD 0.1775 36 H4 3.8532 10.2214 -1.0267 H 1 LGD 0.1614 37 H5 1.5767 10.7140 0.3163 H 1 LGD 0.1676 38 H6 -0.1681 6.2920 -0.0233 H 1 LGD 0.1145 39 H7 -0.3044 5.5550 1.5753 H 1 LGD 0.1145 40 H8 -1.0083 3.4334 0.5549 H 1 LGD 0.1157 41 H9 -2.9690 4.8128 0.5693 H 1 LGD 0.0948 42 H10 -2.3320 5.8401 -0.7480 H 1 LGD 0.0948 43 H11 -3.3758 3.0074 -0.9083 H 1 LGD 0.0949 44 H12 -3.5642 4.3345 -2.0816 H 1 LGD 0.0949 45 H13 -1.5570 2.2595 -2.0657 H 1 LGD 0.0977 46 H14 -1.5873 3.6817 -3.1496 H 1 LGD 0.0977 47 H15 2.9053 -1.1162 0.0386 H 1 LGD 0.2292 48 H16 0.7542 -2.5906 -1.1100 H 1 LGD 0.0941 49 H17 0.5274 -2.5434 0.6486 H 1 LGD 0.0941 50 H18 2.8265 -3.4648 0.9566 H 1 LGD 0.0897 51 H19 3.0316 -3.5296 -0.7941 H 1 LGD 0.0897 52 H20 -0.5377 -4.7305 0.0082 H 1 LGD 0.1674 53 H21 -0.6238 -7.2343 -0.0081 H 1 LGD 0.2542 54 H22 1.0512 -9.4616 -0.0247 H 1 LGD 0.1362 55 H23 3.4802 -10.0656 -0.0311 H 1 LGD 0.1323 56 H24 5.2827 -8.2265 -0.0264 H 1 LGD 0.1317 57 H25 4.6414 -5.8123 -0.0150 H 1 LGD 0.1382@<TRIPOS>BOND1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 2 12 12 13 1 13 9 13 1 14 8 14 1 15 5 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 16 20 1 23 2 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 25 26 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 24 32 1 36 27 32 ar 37 3 33 1 38 3 34 1 39 10 35 1 40 11 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 31 57 1