@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-02190779-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-2500-600 Molecular_Formula = C27H30F3N3O3 Num_H_Acceptors = 4 Num_H_Donors = 1 Molecular_Weight = 501.5406 MOLECULAR_FORMULA = C27H30N3O3F3 MOLECULAR_WEIGHT = 501.549 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 65.3800 HOMO = -9.0750 LUMO = -0.4561 LOGP = 6.158 LOGS = -7.742@<TRIPOS>MOLECULEKSH2017-02190779-01 66 70 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -2.7258 3.0546 -1.6094 C.ar 1 LGD -0.1840 2 C2 -2.4518 1.9676 -2.4724 C.ar 1 LGD 0.1456 3 C3 -1.1638 1.4006 -2.5274 C.ar 1 LGD -0.1702 4 C4 -1.7058 3.5926 -0.7954 C.ar 1 LGD -0.0449 5 C5 -0.4318 3.0156 -0.8744 C.ar 1 LGD 0.0526 6 C6 -0.1858 1.9676 -1.7004 C.ar 1 LGD -0.0511 7 N1 1.1202 1.6026 -1.5614 N.ar 1 LGD -0.1835 8 C7 1.6132 2.5326 -0.6204 C.ar 1 LGD 0.4249 9 N2 0.6672 3.3926 -0.1864 N.ar 1 LGD -0.5518 10 C8 1.7312 0.3576 -2.0614 C.3 1 LGD -0.0329 11 C9 1.0472 -0.8704 -1.4624 C.2 1 LGD 0.6469 12 O1 0.5762 -1.7444 -2.1704 O.2 1 LGD -0.6112 13 C10 3.0412 2.5506 -0.1064 C.3 1 LGD -0.0752 14 C11 3.1912 1.7136 1.1916 C.3 1 LGD -0.1103 15 C12 4.6272 1.8086 1.7606 C.3 1 LGD 0.1246 16 O2 4.9562 3.2006 1.9486 O.3 1 LGD -0.4097 17 C13 5.0002 3.9686 0.7286 C.3 1 LGD 0.1246 18 C14 3.5782 3.9916 0.1186 C.3 1 LGD -0.1103 19 F1 -3.4368 1.4626 -3.2454 F 1 LGD -0.1391 20 C15 0.0702 -1.8524 0.6666 C.3 1 LGD 0.1850 21 C16 0.6402 -3.3094 0.5606 C.3 1 LGD -0.0867 22 C17 -0.0718 -4.3154 1.5086 C.3 1 LGD -0.1188 23 C18 -0.1168 -3.8334 2.9816 C.3 1 LGD 0.4043 24 C19 -0.5918 -2.3644 3.1106 C.3 1 LGD -0.1188 25 C20 0.1872 -1.4204 2.1646 C.3 1 LGD -0.0867 26 C21 -4.0008 -1.2084 -0.8824 C.ar 1 LGD 0.1361 27 C22 -3.3498 -0.2194 -0.1344 C.ar 1 LGD -0.1837 28 C23 -2.0508 -0.4314 0.3486 C.ar 1 LGD -0.0849 29 C24 -1.3768 -1.6544 0.1236 C.ar 1 LGD -0.1506 30 C25 -2.0378 -2.6364 -0.6514 C.ar 1 LGD -0.0849 31 C26 -3.3348 -2.4204 -1.1454 C.ar 1 LGD -0.1837 32 N3 0.9522 -0.9344 -0.0764 N.am 1 LGD -0.5520 33 F2 -0.9438 -4.6344 3.6886 F 1 LGD -0.2446 34 F3 1.1102 -3.9614 3.5356 F 1 LGD -0.2446 35 O3 -5.2758 -0.9474 -1.3474 O.3 1 LGD -0.3249 36 C27 -6.0118 -1.8694 -2.1704 C.3 1 LGD 0.1121 37 H1 -3.7248 3.4796 -1.5724 H 1 LGD 0.1519 38 H2 -0.9448 0.5626 -3.1834 H 1 LGD 0.1620 39 H3 -1.9028 4.4286 -0.1304 H 1 LGD 0.1552 40 H4 1.6392 0.3236 -3.1544 H 1 LGD 0.0917 41 H5 2.7932 0.3266 -1.7934 H 1 LGD 0.0917 42 H6 3.6922 2.0976 -0.8644 H 1 LGD 0.0598 43 H7 2.4762 2.0666 1.9466 H 1 LGD 0.0651 44 H8 2.9522 0.6626 0.9886 H 1 LGD 0.0651 45 H9 4.6792 1.2796 2.7206 H 1 LGD 0.0511 46 H10 5.3392 1.3406 1.0676 H 1 LGD 0.0511 47 H11 5.3242 4.9946 0.9456 H 1 LGD 0.0511 48 H12 5.7102 3.5206 0.0216 H 1 LGD 0.0511 49 H13 3.5942 4.5366 -0.8334 H 1 LGD 0.0651 50 H14 2.9152 4.5446 0.7966 H 1 LGD 0.0651 51 H15 0.6012 -3.6844 -0.4684 H 1 LGD 0.0658 52 H16 1.7062 -3.2904 0.8236 H 1 LGD 0.0658 53 H17 -1.0968 -4.5004 1.1646 H 1 LGD 0.0753 54 H18 0.4372 -5.2874 1.4576 H 1 LGD 0.0753 55 H19 -1.6668 -2.3034 2.8976 H 1 LGD 0.0753 56 H20 -0.4678 -2.0274 4.1486 H 1 LGD 0.0753 57 H21 1.2452 -1.4264 2.4606 H 1 LGD 0.0658 58 H22 -0.1488 -0.3884 2.3176 H 1 LGD 0.0658 59 H23 -3.8478 0.7256 0.0606 H 1 LGD 0.1467 60 H24 -1.5698 0.3766 0.8896 H 1 LGD 0.1449 61 H25 -1.5588 -3.5774 -0.8964 H 1 LGD 0.1449 62 H26 -3.8038 -3.2034 -1.7334 H 1 LGD 0.1467 63 H27 1.4062 -0.2024 0.4506 H 1 LGD 0.3173 64 H28 -5.4678 -2.0634 -3.1034 H 1 LGD 0.0468 65 H29 -6.1648 -2.8174 -1.6394 H 1 LGD 0.0468 66 H30 -6.9918 -1.4454 -2.4184 H 1 LGD 0.0468@<TRIPOS>BOND1 1 2 ar 2 2 3 ar 3 3 6 ar 4 4 5 ar 5 1 4 ar 6 5 6 ar 7 6 7 1 8 7 8 1 9 8 9 2 10 5 9 1 11 7 10 1 12 10 11 1 13 11 12 2 14 8 13 1 15 13 14 1 16 13 18 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 2 19 1 22 20 21 1 23 20 25 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 26 27 ar 29 27 28 ar 30 28 29 ar 31 29 30 ar 32 30 31 ar 33 26 31 ar 34 20 29 1 35 20 32 1 36 23 33 1 37 23 34 1 38 26 35 1 39 35 36 1 40 11 32 am 41 1 37 1 42 3 38 1 43 4 39 1 44 10 40 1 45 10 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 15 45 1 50 15 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 25 58 1 63 27 59 1 64 28 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 36 64 1 69 36 65 1 70 36 66 1