@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02590980-02 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>MOLECULEKSH2016-02590980-02 57 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 O1 -1.3284 8.5337 1.0198 O.2 1 LGD -0.3780 2 C1 -1.7783 8.4711 2.1969 C.2 1 LGD 0.3039 3 C2 -2.1633 7.1654 2.8569 C.3 1 LGD -0.2864 4 S1 -0.7838 5.9786 2.7579 S.3 1 LGD 0.2782 5 C3 -1.6050 4.5165 3.0611 C.ar 1 LGD -0.2669 6 N1 -2.3550 4.3671 4.1810 N.ar 1 LGD -0.0750 7 N2 -2.8243 3.1071 4.1453 N.ar 1 LGD -0.0736 8 C4 -2.3151 2.5885 3.0055 C.ar 1 LGD -0.0157 9 C5 -2.5737 1.1392 2.6853 C.ar 1 LGD -0.3030 10 C6 -3.7022 0.4787 3.1606 C.ar 1 LGD -0.0956 11 C7 -3.6562 -0.9580 2.8049 C.ar 1 LGD -0.1464 12 C8 -2.4873 -1.2486 2.1175 C.ar 1 LGD -0.3876 13 S2 -1.4660 0.0994 1.8959 S.3 1 LGD 0.4549 14 N3 -1.5535 3.4230 2.2556 N.ar 1 LGD -0.0941 15 C9 -0.8741 3.1927 0.9628 C.3 1 LGD 0.0146 16 C10 -0.9849 4.3503 -0.0561 C.3 1 LGD 0.0089 17 C11 -2.4163 4.8153 -0.3609 C.3 1 LGD -0.1887 18 C12 -2.9061 3.7983 -1.3971 C.3 1 LGD -0.1929 19 C13 -1.6271 3.3579 -2.1230 C.3 1 LGD -0.0204 20 O2 -0.5276 3.8618 -1.3325 O.3 1 LGD -0.2730 21 N4 -1.9435 9.5814 2.9561 N.am 1 LGD -0.3793 22 C14 -1.6112 10.9344 2.4994 C.3 1 LGD -0.0058 23 C15 -1.8883 11.9632 3.6055 C.3 1 LGD -0.0978 24 C16 -1.5495 13.3913 3.2237 C.ar 1 LGD -0.1486 25 C17 -0.8978 13.8363 2.0696 C.ar 1 LGD -0.1031 26 N5 -0.7793 15.2031 2.1159 N.ar 1 LGD -0.1856 27 C18 -1.3369 15.6511 3.2716 C.ar 1 LGD -0.0116 28 C19 -1.4145 16.9748 3.6888 C.ar 1 LGD -0.1388 29 C20 -2.0367 17.2016 4.9265 C.ar 1 LGD -0.1118 30 C21 -2.5475 16.1300 5.6877 C.ar 1 LGD -0.1606 31 C22 -2.4499 14.8042 5.2322 C.ar 1 LGD -0.0739 32 C23 -1.8292 14.6047 4.0022 C.ar 1 LGD -0.0943 33 H1 -3.0321 6.7898 2.3166 H 1 LGD 0.1326 34 H2 -2.4221 7.3593 3.8981 H 1 LGD 0.1326 35 H3 -4.4994 0.9406 3.7248 H 1 LGD 0.1775 36 H4 -4.4210 -1.6794 3.0536 H 1 LGD 0.1614 37 H5 -2.1424 -2.1944 1.7197 H 1 LGD 0.1676 38 H6 -1.3129 2.3165 0.4932 H 1 LGD 0.1145 39 H7 0.1783 2.9857 1.1559 H 1 LGD 0.1145 40 H8 -0.3561 5.1863 0.2443 H 1 LGD 0.1157 41 H9 -3.0578 4.8384 0.5189 H 1 LGD 0.0948 42 H10 -2.3803 5.8093 -0.8072 H 1 LGD 0.0948 43 H11 -3.3589 2.9424 -0.8967 H 1 LGD 0.0949 44 H12 -3.6242 4.2451 -2.0841 H 1 LGD 0.0949 45 H13 -1.5745 2.2703 -2.1821 H 1 LGD 0.0977 46 H14 -1.5757 3.7894 -3.1231 H 1 LGD 0.0977 47 H15 -2.3085 9.4648 3.8903 H 1 LGD 0.2292 48 H16 -2.2100 11.1744 1.6198 H 1 LGD 0.0941 49 H17 -0.5559 10.9683 2.2259 H 1 LGD 0.0941 50 H18 -1.3066 11.7029 4.4895 H 1 LGD 0.0897 51 H19 -2.9441 11.9237 3.8722 H 1 LGD 0.0897 52 H20 -0.5087 13.2870 1.2210 H 1 LGD 0.1674 53 H21 -0.3478 15.7814 1.4095 H 1 LGD 0.2542 54 H22 -1.0179 17.7853 3.0948 H 1 LGD 0.1362 55 H23 -2.1248 18.2112 5.3007 H 1 LGD 0.1323 56 H24 -3.0216 16.3319 6.6371 H 1 LGD 0.1317 57 H25 -2.8389 13.9794 5.8110 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