@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02151453-01 SOURCE = Kishida2016 SOURCE_ID = KS122-2355267 SUPPLIER = VitasMLab IDNUMBER = STK291426 MOLECULAR_FORMULA = C18H20N2O3 MOLECULAR_WEIGHT = 312.369 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 HOMO = -9.0064 LUMO = -0.3409 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -3.7534 LOGP = 3.3068 NOTE = VitasMLab_STK291426;@<TRIPOS>MOLECULEKSH2016-02151453-01 43 44 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.0676 0.0327 -1.0922 C.2 1 LGD 0.2928 2 N1 1.6264 1.5278 -0.0240 N.2 1 LGD -0.0368 3 C2 -1.9394 -3.7117 0.5812 C.ar 1 LGD -0.0800 4 C3 -2.3228 -2.3925 0.2986 C.ar 1 LGD 0.0232 5 N2 0.8313 0.4067 -0.0346 N.am 1 LGD -0.3283 6 O1 -1.4167 -1.3420 0.3091 O.3 1 LGD -0.2228 7 O2 -0.0145 0.7361 -2.1372 O.2 1 LGD -0.3625 8 C4 -2.9576 -4.8086 0.4915 C.ar 1 LGD -0.1249 9 C5 -0.6723 -1.2796 -0.9332 C.3 1 LGD -0.0448 10 C6 -3.7516 -2.0882 -0.0240 C.ar 1 LGD -0.1222 11 C7 1.1201 2.6887 0.2386 C.2 1 LGD -0.0348 12 C8 -4.2831 -4.5273 0.1547 C.ar 1 LGD -0.0739 13 C9 3.4281 3.8522 -0.0787 C.ar 1 LGD -0.1226 14 C10 1.9546 3.9206 0.1966 C.ar 1 LGD -0.0313 15 C11 -4.6936 -3.1114 -0.0936 C.ar 1 LGD -0.1264 16 C12 4.1997 5.0148 -0.1205 C.ar 1 LGD 0.0594 17 O3 5.5644 4.8711 -0.3658 O.3 1 LGD -0.2108 18 C13 2.1567 6.4086 0.3393 C.ar 1 LGD -0.1138 19 C14 -0.5119 -4.0663 0.9556 C.3 1 LGD -0.1703 20 C15 1.3445 5.1568 0.4064 C.ar 1 LGD -0.1266 21 C16 3.5257 6.3454 0.0847 C.ar 1 LGD -0.1610 22 C17 -5.3081 -5.6372 0.0423 C.3 1 LGD -0.1704 23 C18 6.3946 6.0259 -0.0963 C.3 1 LGD -0.0644 24 H1 0.8240 -0.1811 0.7869 H 1 LGD 0.2573 25 H2 -2.6569 -5.8294 0.6792 H 1 LGD 0.1376 26 H3 0.0758 -2.0713 -0.9662 H 1 LGD 0.1076 27 H4 -1.3496 -1.3588 -1.7849 H 1 LGD 0.1076 28 H5 -4.0542 -1.0677 -0.2081 H 1 LGD 0.1448 29 H6 0.0533 2.7756 0.4511 H 1 LGD 0.1252 30 H7 3.9076 2.8969 -0.2351 H 1 LGD 0.1659 31 H8 -5.7218 -2.8795 -0.3305 H 1 LGD 0.1387 32 H9 1.6797 7.3671 0.4826 H 1 LGD 0.1390 33 H10 -0.5004 -4.9878 1.5364 H 1 LGD 0.0863 34 H11 -0.0694 -3.2716 1.5548 H 1 LGD 0.0863 35 H12 0.0764 -4.2116 0.0508 H 1 LGD 0.0863 36 H13 0.2837 5.2168 0.6023 H 1 LGD 0.1372 37 H14 4.0841 7.2677 0.0331 H 1 LGD 0.1357 38 H15 -4.8144 -6.6074 -0.0026 H 1 LGD 0.0851 39 H16 -5.8966 -5.4987 -0.8639 H 1 LGD 0.0851 40 H17 -5.9691 -5.6098 0.9074 H 1 LGD 0.0851 41 H18 6.2514 6.3514 0.9348 H 1 LGD 0.0808 42 H19 6.1428 6.8334 -0.7841 H 1 LGD 0.0808 43 H20 7.4387 5.7491 -0.2422 H 1 LGD 0.0808@<TRIPOS>BOND1 2 5 1 2 3 4 ar 3 4 6 1 4 1 5 am 5 6 9 1 6 1 7 2 7 3 8 ar 8 1 9 1 9 4 10 ar 10 2 11 2 11 12 15 ar 12 13 14 ar 13 11 14 1 14 10 15 ar 15 13 16 ar 16 16 17 1 17 18 20 ar 18 3 19 1 19 14 20 ar 20 18 21 ar 21 12 22 1 22 17 23 1 23 8 12 ar 24 16 21 ar 25 5 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 15 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1