@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-03803793-01 SOURCE = Namiki1710 SOURCE_ID = NS-018381962-0000 MOLECULAR_FORMULA = C20H22N2O2F2 MOLECULAR_WEIGHT = 360.404 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 41.5700 HOMO = -8.4338 LUMO = -0.1868 LOGP = 4.655 LOGS = -5.749@<TRIPOS>MOLECULEHTS1710-03803793-01 48 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 1.3128 -2.3627 0.4006 N.pl3 1 LGD -0.6384 2 C1 -2.1832 1.0843 0.7326 C.2 1 LGD 0.6643 3 C2 1.5318 -3.1367 -0.7494 C.ar 1 LGD 0.1825 4 C3 0.7478 -2.9447 -1.9104 C.ar 1 LGD -0.2138 5 C4 0.9718 -3.7207 -3.0584 C.ar 1 LGD 0.1318 6 C5 -2.5532 2.2903 -0.0934 C.ar 1 LGD -0.1161 7 N2 -1.1322 1.1673 1.6356 N.am 1 LGD -0.5657 8 C6 0.3638 -1.2407 0.4866 C.3 1 LGD 0.1836 9 C7 1.9778 -4.6967 -3.0664 C.ar 1 LGD 0.0418 10 C8 1.8898 -2.6507 1.7266 C.3 1 LGD 0.1896 11 O1 -2.8092 0.0413 0.6276 O.2 1 LGD -0.6037 12 C9 2.5438 -4.1227 -0.7744 C.ar 1 LGD -0.1862 13 C10 0.5788 -0.6077 1.8766 C.3 1 LGD -0.1039 14 C11 -1.5902 3.1383 -0.7034 C.ar 1 LGD -0.0636 15 C12 2.7648 -4.8987 -1.9244 C.ar 1 LGD -0.1051 16 C13 -0.6922 0.0433 2.4726 C.3 1 LGD 0.0951 17 F1 0.2108 -3.5227 -4.1574 F 1 LGD -0.1295 18 C14 1.1218 -1.7677 2.7256 C.3 1 LGD -0.0854 19 F2 2.1948 -5.4447 -4.1704 F 1 LGD -0.1318 20 O2 0.4328 3.4553 0.5786 O.3 1 LGD -0.4298 21 C15 -3.9242 2.5733 -0.2654 C.ar 1 LGD -0.0881 22 C16 -0.0882 2.8723 -0.6274 C.3 1 LGD 0.1640 23 C17 -2.0242 4.2543 -1.4464 C.ar 1 LGD -0.1158 24 C18 1.8468 3.2723 0.7536 C.3 1 LGD 0.1121 25 C19 -4.3412 3.6863 -1.0094 C.ar 1 LGD -0.1265 26 C20 -3.3902 4.5293 -1.5964 C.ar 1 LGD -0.1159 27 H1 -0.0412 -2.1977 -1.9334 H 1 LGD 0.1554 28 H2 -0.6262 2.0403 1.7006 H 1 LGD 0.3316 29 H3 0.5488 -0.5017 -0.3024 H 1 LGD 0.0594 30 H4 -0.6612 -1.6227 0.4016 H 1 LGD 0.0594 31 H5 1.7758 -3.7097 1.9896 H 1 LGD 0.0475 32 H6 2.9538 -2.3817 1.7336 H 1 LGD 0.0475 33 H7 3.1718 -4.2957 0.0946 H 1 LGD 0.1414 34 H8 1.3688 0.1503 1.7936 H 1 LGD 0.0541 35 H9 3.5468 -5.6527 -1.9284 H 1 LGD 0.1503 36 H10 -0.4612 0.4233 3.4766 H 1 LGD 0.0670 37 H11 -1.4862 -0.7067 2.5756 H 1 LGD 0.0670 38 H12 0.2918 -2.3407 3.1596 H 1 LGD 0.0557 39 H13 1.7668 -1.4177 3.5406 H 1 LGD 0.0557 40 H14 -4.6732 1.9323 0.1916 H 1 LGD 0.1521 41 H15 0.4088 3.3193 -1.4984 H 1 LGD 0.0421 42 H16 0.1068 1.7933 -0.6504 H 1 LGD 0.0421 43 H17 -1.2972 4.9093 -1.9164 H 1 LGD 0.1382 44 H18 2.3968 3.7723 -0.0534 H 1 LGD 0.0371 45 H19 2.1618 3.7033 1.7126 H 1 LGD 0.0371 46 H20 2.0988 2.2043 0.7496 H 1 LGD 0.0371 47 H21 -5.4002 3.8953 -1.1274 H 1 LGD 0.1395 48 H22 -3.7112 5.3923 -2.1734 H 1 LGD 0.1372@<TRIPOS>BOND1 2 7 am 2 1 3 1 3 3 4 ar 4 4 5 ar 5 2 6 1 6 7 16 1 7 1 8 1 8 5 9 ar 9 1 10 1 10 2 11 2 11 3 12 ar 12 8 13 1 13 6 14 ar 14 12 15 ar 15 13 16 1 16 5 17 1 17 10 18 1 18 9 19 1 19 20 22 1 20 6 21 ar 21 14 22 1 22 14 23 ar 23 20 24 1 24 21 25 ar 25 23 26 ar 26 13 18 1 27 9 15 ar 28 25 26 ar 29 4 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 10 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 18 38 1 41 18 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 26 48 1