@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04221262-01 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>MOLECULEHTS1710-04221262-01 42 43 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -1.8040 -1.7261 2.3500 N.ar 1 LGD -0.6337 2 S1 -2.4380 0.4989 1.1640 S.3 1 LGD -0.0596 3 C1 -3.0770 -1.8651 1.8870 C.ar 1 LGD 0.3432 4 C2 -1.3110 -0.5371 2.0580 C.ar 1 LGD 0.3433 5 C3 -3.6180 -0.8011 1.2130 C.ar 1 LGD -0.1979 6 C4 1.1840 1.0119 0.4920 C.2 1 LGD 0.6520 7 N2 0.9550 -0.1081 1.2820 N.am 1 LGD -0.5648 8 O1 0.6810 2.0829 0.7940 O.2 1 LGD -0.5712 9 C5 0.0720 -0.0921 2.4550 C.3 1 LGD 0.0639 10 C6 6.0220 2.7239 -2.1470 C.2 1 LGD -0.1600 11 C7 2.0970 0.8529 -0.7340 C.3 1 LGD 0.0706 12 C8 6.1370 2.7769 -3.4790 C.2 1 LGD -0.2278 13 C9 -3.8580 -3.1451 2.0950 C.3 1 LGD -0.1047 14 C10 -5.0230 -0.7561 0.6600 C.3 1 LGD 0.0017 15 O2 2.3230 2.1449 -1.3490 O.3 1 LGD -0.3880 16 C11 4.7550 2.4369 -1.3530 C.3 1 LGD -0.0860 17 C12 1.4600 -0.0981 -1.7780 C.3 1 LGD -0.1219 18 C13 3.4740 2.2819 -2.2140 C.3 1 LGD 0.1258 19 C14 -5.6700 -2.1591 0.5960 C.3 1 LGD -0.0736 20 C15 -5.3810 -2.9601 1.8850 C.3 1 LGD -0.0778 21 H1 1.3940 -0.9791 1.0210 H 1 LGD 0.3184 22 H2 0.4740 -0.7751 3.2140 H 1 LGD 0.0785 23 H3 0.0270 0.9099 2.8990 H 1 LGD 0.0785 24 H4 6.9020 2.9019 -1.5330 H 1 LGD 0.1196 25 H5 3.0400 0.4209 -0.3800 H 1 LGD 0.0585 26 H6 5.2950 2.6069 -4.1470 H 1 LGD 0.1119 27 H7 7.0970 2.9929 -3.9440 H 1 LGD 0.1119 28 H8 -3.4930 -3.9081 1.3960 H 1 LGD 0.0603 29 H9 -3.6810 -3.5381 3.1040 H 1 LGD 0.0603 30 H10 -5.6390 -0.1061 1.2950 H 1 LGD 0.0528 31 H11 -5.0230 -0.3071 -0.3410 H 1 LGD 0.0528 32 H12 4.9180 1.5319 -0.7550 H 1 LGD 0.0612 33 H13 4.6000 3.2479 -0.6300 H 1 LGD 0.0612 34 H14 0.5260 0.3249 -2.1690 H 1 LGD 0.0512 35 H15 2.1380 -0.2771 -2.6210 H 1 LGD 0.0512 36 H16 1.2300 -1.0711 -1.3280 H 1 LGD 0.0512 37 H17 3.3500 3.1819 -2.8280 H 1 LGD 0.0524 38 H18 3.5670 1.4209 -2.8860 H 1 LGD 0.0524 39 H19 -6.7520 -2.0641 0.4440 H 1 LGD 0.0457 40 H20 -5.2710 -2.7071 -0.2680 H 1 LGD 0.0457 41 H21 -5.8710 -3.9401 1.8360 H 1 LGD 0.0454 42 H22 -5.8080 -2.4291 2.7460 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