@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-03811798-01 SOURCE = Kishida2016 SOURCE_ID = KS151-4731149 SUPPLIER = ChemDiv IDNUMBER = M152-0293 MOLECULAR_FORMULA = C17H18N4O3S MOLECULAR_WEIGHT = 358.421 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 HOMO = -8.9878 LUMO = -1.3152 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -3.4136 LOGP = 1.8893 NOTE = ChemDiv_M152-0293;@<TRIPOS>MOLECULEKSH2016-03811798-01 43 45 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.6062 3.7463 -0.1104 C.2 1 LGD 0.0208 2 C2 0.3970 2.3300 0.3164 C.2 1 LGD 0.3090 3 N1 -0.7625 1.6357 -0.1156 N.am 1 LGD -0.2216 4 N2 1.8536 4.4154 0.0367 N.am 1 LGD -0.2574 5 C3 -0.4991 4.3989 -0.6394 C.2 1 LGD -0.2813 6 N3 -1.8329 2.2996 -0.6661 N.2 1 LGD -0.0026 7 C4 -0.8511 0.1635 -0.0422 C.3 1 LGD 0.0019 8 C5 1.9637 5.7617 0.2632 C.2 1 LGD 0.3027 9 C6 -1.7726 3.6524 -0.8581 C.2 1 LGD -0.1055 10 S1 -0.4481 6.0603 -0.9976 S.3 1 LGD 0.2844 11 C7 -2.2009 -0.3284 0.4559 C.2 1 LGD 0.2901 12 N4 -2.6642 -1.4356 -0.1773 N.am 1 LGD -0.3266 13 C8 -3.9308 -2.0416 -0.0560 C.ar 1 LGD 0.0537 14 C9 -4.0373 -3.5428 -0.0205 C.ar 1 LGD -0.0912 15 O1 1.2250 1.7287 1.0738 O.2 1 LGD -0.3508 16 C10 0.6693 6.5470 0.3511 C.3 1 LGD -0.3062 17 O2 3.0855 6.3304 0.3770 O.2 1 LGD -0.3346 18 O3 -2.8459 0.2314 1.3862 O.2 1 LGD -0.3361 19 C11 -5.3149 -4.1302 0.0469 C.ar 1 LGD -0.0608 20 C12 3.0884 3.6434 -0.2013 C.3 1 LGD -0.0588 21 C13 -5.0735 -1.2395 -0.0602 C.ar 1 LGD -0.1281 22 C14 -6.4209 -1.8706 0.0119 C.ar 1 LGD -0.1176 23 C15 -2.7559 -4.3689 -0.0457 C.3 1 LGD -0.1659 24 C16 -6.5344 -3.2564 0.0643 C.ar 1 LGD -0.1368 25 C17 -5.5188 -5.6346 0.1011 C.3 1 LGD -0.1678 26 H1 -0.1133 -0.2575 0.6406 H 1 LGD 0.1229 27 H2 -0.6969 -0.2573 -1.0366 H 1 LGD 0.1229 28 H3 -2.6821 4.0941 -1.2462 H 1 LGD 0.1994 29 H4 -2.0528 -1.8735 -0.8512 H 1 LGD 0.2254 30 H5 0.2189 6.3195 1.3176 H 1 LGD 0.1506 31 H6 0.9168 7.6063 0.2801 H 1 LGD 0.1506 32 H7 3.7998 4.2305 -0.7830 H 1 LGD 0.0977 33 H8 2.8685 2.7346 -0.7621 H 1 LGD 0.0977 34 H9 3.5420 3.3746 0.7528 H 1 LGD 0.0977 35 H10 -4.9946 -0.1643 -0.1305 H 1 LGD 0.1540 36 H11 -7.3070 -1.2531 0.0176 H 1 LGD 0.1381 37 H12 -2.9522 -5.4333 -0.1461 H 1 LGD 0.0815 38 H13 -2.2024 -4.2014 0.8773 H 1 LGD 0.0815 39 H14 -2.1409 -4.0609 -0.8903 H 1 LGD 0.0815 40 H15 -7.5173 -3.7021 0.1127 H 1 LGD 0.1336 41 H16 -6.5786 -5.8677 0.1954 H 1 LGD 0.0840 42 H17 -4.9943 -6.0477 0.9617 H 1 LGD 0.0840 43 H18 -5.1426 -6.0901 -0.8141 H 1 LGD 0.0840@<TRIPOS>BOND1 1 2 1 2 2 3 am 3 1 4 1 4 1 5 2 5 6 9 2 6 3 7 1 7 4 8 am 8 5 9 1 9 5 10 1 10 7 11 1 11 11 12 am 12 12 13 1 13 13 14 ar 14 2 15 2 15 10 16 1 16 8 17 2 17 11 18 2 18 14 19 ar 19 4 20 1 20 13 21 ar 21 21 22 ar 22 14 23 1 23 22 24 ar 24 19 25 1 25 8 16 1 26 3 6 1 27 19 24 ar 28 7 26 1 29 7 27 1 30 9 28 1 31 12 29 1 32 16 30 1 33 16 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1