@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-03803793-02 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>MOLECULEHTS1710-03803793-02 48 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.1146 -1.7947 -2.2545 N.pl3 1 LGD -0.6426 2 C1 1.3375 1.5593 1.3537 C.2 1 LGD 0.6656 3 C2 0.1025 -2.5671 -3.4058 C.ar 1 LGD 0.1829 4 C3 -0.6829 -2.3763 -4.5648 C.ar 1 LGD -0.2174 5 C4 -0.4621 -3.1545 -5.7123 C.ar 1 LGD 0.1322 6 C5 1.3698 2.1483 2.7415 C.ar 1 LGD -0.1165 7 N2 0.2197 1.7451 0.5519 N.am 1 LGD -0.5639 8 C6 -1.0625 -0.6682 -2.1632 C.3 1 LGD 0.1954 9 C7 0.5441 -4.1316 -5.7216 C.ar 1 LGD 0.0422 10 C8 0.4530 -2.0979 -0.9298 C.3 1 LGD 0.1905 11 O1 2.2891 0.9301 0.9215 O.2 1 LGD -0.6070 12 C9 1.1151 -3.5535 -3.4324 C.ar 1 LGD -0.1829 13 C10 -0.8866 -0.0640 -0.7531 C.3 1 LGD -0.1000 14 C11 0.2477 2.1472 3.6146 C.ar 1 LGD -0.0638 15 C12 1.3339 -4.3313 -4.5816 C.ar 1 LGD -0.1047 16 C13 0.0795 1.1518 -0.7856 C.3 1 LGD 0.0943 17 F1 -1.2254 -2.9583 -6.8088 F 1 LGD -0.1294 18 C14 -0.3424 -1.2486 0.0730 C.3 1 LGD -0.0960 19 F2 0.7566 -4.8807 -6.8249 F 1 LGD -0.1314 20 O2 -1.8869 2.4331 2.5171 O.3 1 LGD -0.4283 21 C15 2.5844 2.7103 3.1858 C.ar 1 LGD -0.0882 22 C16 -1.0842 1.4930 3.2515 C.3 1 LGD 0.1639 23 C17 0.3660 2.7336 4.8903 C.ar 1 LGD -0.1159 24 C18 -3.1814 1.9319 2.1486 C.3 1 LGD 0.1119 25 C19 2.6879 3.2860 4.4598 C.ar 1 LGD -0.1265 26 C20 1.5762 3.3031 5.3105 C.ar 1 LGD -0.1161 27 H1 -1.4711 -1.6304 -4.5863 H 1 LGD 0.1524 28 H2 -0.5495 2.2814 0.9290 H 1 LGD 0.3314 29 H3 -0.8635 0.0812 -2.9401 H 1 LGD 0.0490 30 H4 -2.0883 -1.0422 -2.2745 H 1 LGD 0.0490 31 H5 0.3546 -3.1634 -0.6866 H 1 LGD 0.0492 32 H6 1.5118 -1.8095 -0.9057 H 1 LGD 0.0492 33 H7 1.7451 -3.7237 -2.5648 H 1 LGD 0.1435 34 H8 -1.8591 0.2612 -0.3628 H 1 LGD 0.0542 35 H9 2.1154 -5.0860 -4.5866 H 1 LGD 0.1510 36 H10 -0.3316 1.9137 -1.4601 H 1 LGD 0.0670 37 H11 1.0533 0.8470 -1.1896 H 1 LGD 0.0670 38 H12 -1.1840 -1.8367 0.4606 H 1 LGD 0.0637 39 H13 0.2745 -0.9477 0.9273 H 1 LGD 0.0637 40 H14 3.4537 2.7087 2.5337 H 1 LGD 0.1522 41 H15 -1.6083 1.1942 4.1686 H 1 LGD 0.0418 42 H16 -0.9125 0.5870 2.6569 H 1 LGD 0.0418 43 H17 -0.4855 2.7408 5.5653 H 1 LGD 0.1381 44 H18 -3.7683 1.6958 3.0453 H 1 LGD 0.0369 45 H19 -3.7216 2.6875 1.5651 H 1 LGD 0.0369 46 H20 -3.0815 1.0245 1.5401 H 1 LGD 0.0369 47 H21 3.6290 3.7199 4.7853 H 1 LGD 0.1396 48 H22 1.6538 3.7496 6.2978 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