@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02044119-03 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>MOLECULEKSH2210-02044119-03 53 55 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 1.9357 2.7844 -2.0299 N.am 1 LGD -0.5006 2 C1 -0.8604 -2.4203 1.2864 C.ar 1 LGD -0.0947 3 N2 -0.9296 -0.9612 -0.7179 N.4 1 LGD -0.6362 4 C2 3.3138 2.7934 -2.0775 C.2 1 LGD 0.7026 5 C3 -0.6217 -2.3290 -0.2208 C.3 1 LGD -0.0035 6 C4 -1.4483 -3.4040 -0.9496 C.2 1 LGD 0.9287 7 C5 1.1248 1.6439 -2.5080 C.3 1 LGD 0.1112 8 C6 0.1433 -2.9483 2.1155 C.ar 1 LGD -0.1173 9 C7 -2.0719 -1.9849 1.8562 C.ar 1 LGD -0.1173 10 O1 4.0127 1.8052 -2.2180 O.2 1 LGD -0.6110 11 C8 -0.7306 -0.8894 -2.1868 C.3 1 LGD 0.1113 12 C9 -0.0715 0.0384 -0.0344 C.3 1 LGD 0.1113 13 O2 -2.6574 -3.2525 -0.9958 O.co2 1 LGD -0.7666 14 C10 -0.0566 -3.0462 3.5040 C.ar 1 LGD -0.0732 15 C11 -2.2790 -2.0712 3.2433 C.ar 1 LGD -0.0732 16 C12 -1.2686 -2.6043 4.0626 C.ar 1 LGD -0.1216 17 O3 -0.8274 -4.3245 -1.4490 O.co2 1 LGD -0.7666 18 C13 -0.3553 1.6384 -2.0184 C.3 1 LGD -0.0842 19 C14 1.3668 4.1350 -1.9892 C.3 1 LGD 0.0895 20 C15 -1.1500 0.5029 -2.7112 C.3 1 LGD -0.1020 21 C16 -0.4587 1.4679 -0.4784 C.3 1 LGD -0.1020 22 C17 3.8323 4.2214 -1.9854 C.3 1 LGD -0.1616 23 C18 2.5651 5.1077 -2.0063 C.3 1 LGD -0.0981 24 C19 1.0287 -3.6240 4.4009 C.3 1 LGD -0.0474 25 C20 -3.5927 -1.6025 3.8517 C.3 1 LGD -0.0474 26 H1 0.4261 -2.5400 -0.4401 H 1 LGD 0.0926 27 H2 1.1335 1.6660 -3.6052 H 1 LGD 0.0545 28 H3 1.6137 0.7119 -2.1975 H 1 LGD 0.0545 29 H4 1.0784 -3.2873 1.6779 H 1 LGD 0.1380 30 H5 -2.8556 -1.5824 1.2205 H 1 LGD 0.1380 31 H6 -1.3390 -1.6541 -2.6733 H 1 LGD 0.1060 32 H7 0.3195 -1.0779 -2.4166 H 1 LGD 0.1060 33 H8 -0.1995 -0.0523 1.0457 H 1 LGD 0.1060 34 H9 0.9732 -0.1592 -0.2809 H 1 LGD 0.1060 35 H10 -1.4263 -2.6786 5.1352 H 1 LGD 0.1336 36 H11 -0.8265 2.5884 -2.2998 H 1 LGD 0.0685 37 H12 0.7260 4.3012 -2.8646 H 1 LGD 0.0448 38 H13 0.7814 4.2633 -1.0701 H 1 LGD 0.0448 39 H14 -1.0044 0.5468 -3.7980 H 1 LGD 0.0706 40 H15 -2.2233 0.6450 -2.5307 H 1 LGD 0.0706 41 H16 -1.4884 1.6734 -0.1589 H 1 LGD 0.0706 42 H17 0.1804 2.1964 0.0350 H 1 LGD 0.0706 43 H18 4.3941 4.3544 -1.0525 H 1 LGD 0.0832 44 H19 4.4843 4.4404 -2.8405 H 1 LGD 0.0832 45 H20 2.5418 5.7236 -2.9145 H 1 LGD 0.0581 46 H21 2.5389 5.7769 -1.1368 H 1 LGD 0.0581 47 H22 1.7463 -4.2253 3.8286 H 1 LGD 0.0437 48 H23 1.5853 -2.8235 4.9038 H 1 LGD 0.0437 49 H24 0.5973 -4.2718 5.1745 H 1 LGD 0.0437 50 H25 -4.3231 -2.4208 3.8774 H 1 LGD 0.0437 51 H26 -3.4511 -1.2446 4.8792 H 1 LGD 0.0437 52 H27 -4.0290 -0.7795 3.2717 H 1 LGD 0.0437 53 H28 -1.9001 -0.7644 -0.5136 H 1 LGD 0.4494@<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