@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04221262-02 SOURCE = Namiki1710 SOURCE_ID = NS-019583176-0000 MOLECULAR_FORMULA = C15H22N2O2S MOLECULAR_WEIGHT = 294.418 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 51.2200 HOMO = -9.1439 LUMO = -0.2837 LOGP = 4.282 LOGS = -5.028@<TRIPOS>MOLECULEHTS1710-04221262-02 42 43 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 1.1423 0.0158 2.2288 N.ar 1 LGD -0.6300 2 S1 1.3306 -1.7335 0.3147 S.3 1 LGD -0.0668 3 C1 2.1081 0.4536 1.3758 C.ar 1 LGD 0.3441 4 C2 0.6156 -1.1232 1.8186 C.ar 1 LGD 0.3459 5 C3 2.3589 -0.3109 0.2665 C.ar 1 LGD -0.1969 6 C4 -2.3895 -1.8479 0.8014 C.2 1 LGD 0.6232 7 N2 -1.8134 -1.3015 1.9404 N.am 1 LGD -0.5498 8 O1 -1.8695 -2.8132 0.2660 O.2 1 LGD -0.6138 9 C5 -0.5469 -1.7921 2.5047 C.3 1 LGD 0.0645 10 C6 -0.2208 1.3380 -1.7311 C.2 1 LGD -0.1589 11 C7 -3.7039 -1.2293 0.2865 C.3 1 LGD 0.0790 12 C8 -0.2273 1.0127 -3.0291 C.2 1 LGD -0.2275 13 C9 2.8451 1.7521 1.6193 C.3 1 LGD -0.1053 14 C10 3.3781 0.0191 -0.7971 C.3 1 LGD 0.0018 15 O2 -3.5165 0.1206 -0.2158 O.3 1 LGD -0.4236 16 C11 -1.2895 0.9962 -0.7032 C.3 1 LGD -0.0584 17 C12 -4.4242 -2.0841 -0.7904 C.3 1 LGD -0.1165 18 C13 -2.5638 0.3380 -1.2843 C.3 1 LGD 0.1221 19 C14 3.8706 1.4819 -0.6994 C.3 1 LGD -0.0735 20 C15 4.1336 1.8800 0.7698 C.3 1 LGD -0.0778 21 H1 -2.2613 -0.5050 2.3699 H 1 LGD 0.3337 22 H2 -0.5177 -1.5633 3.5775 H 1 LGD 0.0783 23 H3 -0.4706 -2.8809 2.3917 H 1 LGD 0.0783 24 H4 0.6149 1.9091 -1.3313 H 1 LGD 0.1201 25 H5 -4.3730 -1.1720 1.1541 H 1 LGD 0.0963 26 H6 -1.0340 0.4430 -3.4848 H 1 LGD 0.1117 27 H7 0.5919 1.3127 -3.6796 H 1 LGD 0.1117 28 H8 2.1790 2.5924 1.3855 H 1 LGD 0.0613 29 H9 3.1042 1.8465 2.6816 H 1 LGD 0.0613 30 H10 4.2370 -0.6565 -0.6963 H 1 LGD 0.0525 31 H11 2.9548 -0.1567 -1.7942 H 1 LGD 0.0525 32 H12 -0.8465 0.3431 0.0515 H 1 LGD 0.0660 33 H13 -1.5749 1.9119 -0.1704 H 1 LGD 0.0660 34 H14 -5.3324 -1.5782 -1.1412 H 1 LGD 0.0559 35 H15 -3.7804 -2.2770 -1.6574 H 1 LGD 0.0559 36 H16 -4.7202 -3.0539 -0.3711 H 1 LGD 0.0559 37 H17 -3.0053 1.0132 -2.0280 H 1 LGD 0.0394 38 H18 -2.3049 -0.6031 -1.7847 H 1 LGD 0.0394 39 H19 4.7837 1.6083 -1.2948 H 1 LGD 0.0456 40 H20 3.1142 2.1533 -1.1260 H 1 LGD 0.0456 41 H21 4.5113 2.9092 0.8193 H 1 LGD 0.0454 42 H22 4.9141 1.2307 1.1877 H 1 LGD 0.0454@<TRIPOS>BOND1 2 4 1 2 1 3 1 3 1 4 2 4 3 5 2 5 6 7 am 6 7 9 1 7 6 8 2 8 4 9 1 9 10 16 1 10 6 11 1 11 10 12 2 12 3 13 1 13 5 14 1 14 11 15 1 15 16 18 1 16 11 17 1 17 15 18 1 18 14 19 1 19 13 20 1 20 2 5 1 21 19 20 1 22 7 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1