@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-01044254-01 SOURCE = Namiki1710 SOURCE_ID = NS-012161391-0001 MOLECULAR_FORMULA = C17H25N2O2S MOLECULAR_WEIGHT = 321.464 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 2 TPSA = 33.9800 HOMO = -10.7632 LUMO = -3.9938 LOGP = 4.660 LOGS = -5.220@<TRIPOS>MOLECULEHTS1710-01044254-01 47 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -1.7952 1.8291 -0.9977 N.am 1 LGD -0.3467 2 C1 -2.8052 2.7811 -0.7967 C.ar 1 LGD 0.0186 3 C2 -1.2002 1.4331 -2.1907 C.2 1 LGD 0.6982 4 S1 -3.4692 3.1791 0.7933 S.3 1 LGD -0.0779 5 C3 0.0438 0.3761 -0.3977 C.3 1 LGD -0.0781 6 N2 1.6998 -1.2699 0.0473 N.4 1 LGD -0.6911 7 C4 -3.4242 3.5181 -1.7867 C.ar 1 LGD -0.1501 8 C5 -1.2132 1.1041 0.1393 C.3 1 LGD 0.0962 9 C6 -0.2002 0.3151 -1.9277 C.3 1 LGD -0.1728 10 C7 0.2518 -1.0219 0.2093 C.3 1 LGD 0.1157 11 C8 -4.5632 4.3451 0.0683 C.ar 1 LGD -0.0626 12 C9 -4.4222 4.4071 -1.2927 C.ar 1 LGD -0.1397 13 O1 -1.4132 1.9081 -3.2917 O.2 1 LGD -0.5556 14 C10 2.1958 -2.4259 0.8383 C.3 1 LGD 0.1302 15 C11 2.3148 0.0141 0.4493 C.3 1 LGD 0.1118 16 C12 1.3618 1.1121 -0.0547 C.3 1 LGD -0.0972 17 O2 3.5408 -4.9809 0.7223 O.3 1 LGD -0.3820 18 C13 3.7388 -2.5689 0.6803 C.3 1 LGD -0.1401 19 C14 1.4898 -3.7359 0.3833 C.3 1 LGD -0.1401 20 C15 2.1328 -4.9869 1.0253 C.3 1 LGD 0.1244 21 C16 4.2608 -3.8809 1.3083 C.3 1 LGD 0.1244 22 C17 -5.5572 5.1831 0.8263 C.3 1 LGD -0.0326 23 H1 -3.2042 3.4571 -2.8437 H 1 LGD 0.1852 24 H2 -1.9492 0.3751 0.5013 H 1 LGD 0.0703 25 H3 -0.9642 1.7971 0.9533 H 1 LGD 0.0703 26 H4 -0.6582 -0.6399 -2.2157 H 1 LGD 0.0935 27 H5 0.7148 0.4581 -2.5167 H 1 LGD 0.0935 28 H6 -0.3402 -1.7829 -0.3007 H 1 LGD 0.1116 29 H7 0.0098 -1.0079 1.2743 H 1 LGD 0.1116 30 H8 -5.0052 5.0591 -1.9327 H 1 LGD 0.1698 31 H9 1.9668 -2.2529 1.8913 H 1 LGD 0.1028 32 H10 3.3118 0.1161 0.0183 H 1 LGD 0.1058 33 H11 2.3748 0.0521 1.5383 H 1 LGD 0.1058 34 H12 1.2258 1.8661 0.7303 H 1 LGD 0.0976 35 H13 1.7898 1.6211 -0.9277 H 1 LGD 0.0976 36 H14 4.0048 -2.5489 -0.3847 H 1 LGD 0.0749 37 H15 4.2508 -1.7229 1.1553 H 1 LGD 0.0749 38 H16 0.4268 -3.7079 0.6513 H 1 LGD 0.0749 39 H17 1.5438 -3.8259 -0.7097 H 1 LGD 0.0749 40 H18 1.6678 -5.8929 0.6153 H 1 LGD 0.0788 41 H19 1.9788 -4.9789 2.1123 H 1 LGD 0.0788 42 H20 5.3338 -3.9859 1.1033 H 1 LGD 0.0788 43 H21 4.1148 -3.8659 2.3963 H 1 LGD 0.0788 44 H22 -5.3802 5.1251 1.9073 H 1 LGD 0.0569 45 H23 -5.4882 6.2381 0.5303 H 1 LGD 0.0569 46 H24 -6.5822 4.8431 0.6333 H 1 LGD 0.0569 47 H25 1.8908 -1.4289 -0.9327 H 1 LGD 0.4462@<TRIPOS>BOND1 1 2 1 2 1 3 am 3 2 4 1 4 5 8 1 5 6 10 1 6 2 7 2 7 1 8 1 8 3 9 1 9 5 10 1 10 4 11 1 11 7 12 1 12 3 13 2 13 6 14 1 14 15 16 1 15 5 16 1 16 17 20 1 17 14 18 1 18 14 19 1 19 19 20 1 20 18 21 1 21 11 22 1 22 5 9 1 23 11 12 2 24 6 15 1 25 17 21 1 26 7 23 1 27 8 24 1 28 8 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 6 47 1