@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02044119-02 SOURCE = Kishida2210 IDNUMBER = 45897561 SALTDATA = - SUPPLIER = ChemBridge SOURCE_ID = KS131-3718563 LIB = 1 MOLECULAR_FORMULA = C20H28N2O3 MOLECULAR_WEIGHT = 344.455 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 60.8500 HOMO = -8.3717 LUMO = -0.3489 mLOGS = -1.835 mLOGD = 0.330 mLOGPA = -4.100@<TRIPOS>MOLECULEKSH2210-02044119-02 53 55 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -1.8402 -2.9207 2.5279 N.am 1 LGD -0.5011 2 C1 0.6636 2.0426 -2.0801 C.ar 1 LGD -0.0787 3 N2 -0.0786 0.9388 0.0519 N.4 1 LGD -0.6371 4 C2 -2.9442 -3.6855 2.2155 C.2 1 LGD 0.7041 5 C3 -0.5006 1.7403 -1.1295 C.3 1 LGD -0.0040 6 C4 -1.1431 3.0678 -0.6946 C.2 1 LGD 0.9270 7 C5 -0.8514 -2.4792 1.5215 C.3 1 LGD 0.1137 8 C6 1.9904 2.1745 -1.6208 C.ar 1 LGD -0.1248 9 C7 0.3890 2.2295 -3.4457 C.ar 1 LGD -0.1248 10 O1 -3.3599 -3.8841 1.0874 O.2 1 LGD -0.6126 11 C8 0.5568 -0.3401 -0.3478 C.3 1 LGD 0.1107 12 C9 -1.2398 0.6515 0.9294 C.3 1 LGD 0.1107 13 O2 -2.2238 3.3405 -1.1846 O.co2 1 LGD -0.7654 14 C10 3.0346 2.4439 -2.5224 C.ar 1 LGD -0.0665 15 C11 1.4221 2.5278 -4.3511 C.ar 1 LGD -0.0665 16 C12 2.7448 2.6232 -3.8857 C.ar 1 LGD -0.1266 17 O3 -0.5360 3.7456 0.1174 O.co2 1 LGD -0.7654 18 C13 0.0624 -1.3017 1.9745 C.3 1 LGD -0.0850 19 C14 -1.4736 -3.0219 3.9446 C.3 1 LGD 0.0901 20 C15 1.1508 -1.0231 0.9055 C.3 1 LGD -0.1028 21 C16 -0.7499 -0.0031 2.2415 C.3 1 LGD -0.1028 22 C17 -3.5317 -4.2881 3.4834 C.3 1 LGD -0.1607 23 C18 -2.4524 -4.0427 4.5624 C.3 1 LGD -0.0988 24 C19 4.4724 2.5330 -2.0319 C.3 1 LGD -0.0480 25 C20 1.1099 2.7612 -5.8223 C.3 1 LGD -0.0480 26 H1 -1.2687 1.1777 -1.6623 H 1 LGD 0.0937 27 H2 -0.2197 -3.3414 1.2725 H 1 LGD 0.0517 28 H3 -1.3866 -2.1911 0.6079 H 1 LGD 0.0517 29 H4 2.2169 2.0569 -0.5652 H 1 LGD 0.1318 30 H5 -0.6353 2.1562 -3.8016 H 1 LGD 0.1318 31 H6 1.3538 -0.1476 -1.0672 H 1 LGD 0.1057 32 H7 -0.1896 -0.9848 -0.8149 H 1 LGD 0.1057 33 H8 -1.7602 1.5819 1.1638 H 1 LGD 0.1057 34 H9 -1.9292 -0.0157 0.4087 H 1 LGD 0.1057 35 H10 3.5484 2.8437 -4.5831 H 1 LGD 0.1336 36 H11 0.5766 -1.5889 2.9001 H 1 LGD 0.0685 37 H12 -0.4372 -3.3670 4.0508 H 1 LGD 0.0458 38 H13 -1.5915 -2.0420 4.4240 H 1 LGD 0.0458 39 H14 1.6492 -1.9574 0.6178 H 1 LGD 0.0715 40 H15 1.9241 -0.3722 1.3338 H 1 LGD 0.0715 41 H16 -0.1179 0.7147 2.7800 H 1 LGD 0.0715 42 H17 -1.6103 -0.2085 2.8897 H 1 LGD 0.0715 43 H18 -4.4644 -3.7685 3.7361 H 1 LGD 0.0836 44 H19 -3.7310 -5.3585 3.3470 H 1 LGD 0.0836 45 H20 -1.9222 -4.9787 4.7803 H 1 LGD 0.0584 46 H21 -2.8899 -3.6684 5.4967 H 1 LGD 0.0584 47 H22 4.5211 2.6621 -0.9434 H 1 LGD 0.0437 48 H23 5.0250 1.6197 -2.2858 H 1 LGD 0.0437 49 H24 4.9949 3.3812 -2.4916 H 1 LGD 0.0437 50 H25 0.9450 3.8281 -6.0183 H 1 LGD 0.0437 51 H26 1.9348 2.4251 -6.4630 H 1 LGD 0.0437 52 H27 0.2072 2.2194 -6.1311 H 1 LGD 0.0437 53 H28 0.5867 1.4934 0.5740 H 1 LGD 0.4539@<TRIPOS>BOND1 2 5 1 2 3 12 1 3 1 4 am 4 3 5 1 5 5 6 1 6 1 7 1 7 2 8 ar 8 2 9 ar 9 4 10 2 10 11 20 1 11 12 21 1 12 6 13 2 13 8 14 ar 14 9 15 ar 15 15 16 ar 16 6 17 1 17 7 18 1 18 1 19 1 19 18 20 1 20 18 21 1 21 4 22 1 22 19 23 1 23 14 24 1 24 15 25 1 25 22 23 1 26 3 11 1 27 14 16 ar 28 5 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 55 3 53 1