@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-02247255-01 SOURCE = Namiki1610 SOURCE_ID = NS-012683739-0000 MOLECULAR_FORMULA = C23H15N2O5FS MOLECULAR_WEIGHT = 450.445 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 6 HOMO = -8.5489 LUMO = -1.1666 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.6982 LOGP = 2.4273 NOTE =@<TRIPOS>MOLECULEHTS1610-02247255-01 47 51 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 9.9365 -3.7910 -0.3185 N.am 1 LGD -0.2536 2 C1 11.3475 -3.7334 -0.3772 C.ar 1 LGD -0.1394 3 C2 7.7113 -4.6578 -0.0556 C.2 1 LGD -0.2714 4 C3 9.0924 -2.7373 -0.4384 C.2 1 LGD 0.2607 5 C4 9.1904 -5.0591 -0.1175 C.3 1 LGD 0.1382 6 C5 7.6403 -3.2095 -0.3190 C.2 1 LGD 0.2607 7 N2 12.0305 -2.8100 -1.1146 N.ar 1 LGD -0.0809 8 S1 12.2934 -4.8405 0.5250 S.3 1 LGD 0.4958 9 C6 6.7503 -5.5588 0.1942 C.2 1 LGD 0.2298 10 C7 9.4580 -6.0183 -1.2698 C.ar 1 LGD -0.0844 11 C8 13.6555 -4.0603 -0.0879 C.ar 1 LGD -0.3319 12 C9 13.3556 -3.0159 -0.9294 C.ar 1 LGD -0.0475 13 C10 5.2891 -5.2380 0.3193 C.ar 1 LGD -0.0858 14 C11 15.0787 -4.3955 0.2051 C.ar 1 LGD -0.1357 15 O1 9.4171 -1.5299 -0.6090 O.2 1 LGD -0.2735 16 O2 6.6594 -2.4342 -0.4656 O.2 1 LGD -0.2192 17 O3 4.7261 -3.9770 0.4009 O.co2 1 LGD -0.0303 18 C12 8.9382 -5.7256 -2.6460 C.ar 1 LGD -0.1377 19 C13 4.2903 -6.2031 0.4404 C.ar 1 LGD -0.1855 20 C14 3.3608 -4.1212 0.5585 C.ar 1 LGD -0.0536 21 C15 3.0131 -5.4625 0.5882 C.ar 1 LGD -0.2057 22 C16 14.3967 -2.1681 -1.5701 C.ar 1 LGD -0.0420 23 O4 7.0812 -6.8425 0.3615 O.3 1 LGD -0.2207 24 C17 16.0950 -3.6280 -0.3800 C.ar 1 LGD 0.0764 25 C18 9.1498 -6.6451 -3.6706 C.ar 1 LGD 0.0792 26 C19 15.7325 -2.4716 -1.2936 C.ar 1 LGD -0.1758 27 F1 8.6610 -6.3861 -4.9133 F 1 LGD -0.1017 28 C20 10.1620 -7.2050 -1.0421 C.ar 1 LGD -0.1174 29 O5 17.4086 -3.9848 -0.0768 O.3 1 LGD -0.2137 30 C21 10.3973 -8.1776 -2.1547 C.ar 1 LGD -0.1131 31 C22 9.9017 -7.9121 -3.4296 C.ar 1 LGD -0.1400 32 C23 18.4587 -3.2120 -0.7058 C.3 1 LGD -0.0644 33 H1 9.4706 -5.5157 0.8331 H 1 LGD 0.1184 34 H2 15.3213 -5.2207 0.8588 H 1 LGD 0.1510 35 H3 8.3923 -4.8144 -2.8429 H 1 LGD 0.1575 36 H4 4.4110 -7.2763 0.4272 H 1 LGD 0.1577 37 H5 2.7982 -3.1985 0.6320 H 1 LGD 0.2068 38 H6 2.0232 -5.8791 0.6987 H 1 LGD 0.1724 39 H7 14.1357 -1.3441 -2.2189 H 1 LGD 0.1630 40 H8 6.2771 -7.3387 0.5307 H 1 LGD 0.2414 41 H9 16.4978 -1.8600 -1.7468 H 1 LGD 0.1393 42 H10 10.5342 -7.4326 -0.0538 H 1 LGD 0.1371 43 H11 10.9448 -9.0896 -1.9668 H 1 LGD 0.1430 44 H12 10.0607 -8.6151 -4.2342 H 1 LGD 0.1496 45 H13 18.3856 -2.1685 -0.3975 H 1 LGD 0.0823 46 H14 18.3772 -3.2903 -1.7905 H 1 LGD 0.0823 47 H15 19.4238 -3.6092 -0.3915 H 1 LGD 0.0823@<TRIPOS>BOND1 1 2 1 2 3 5 1 3 1 4 am 4 1 5 1 5 4 6 1 6 2 7 2 7 2 8 1 8 3 9 2 9 5 10 1 10 8 11 1 11 7 12 1 12 9 13 1 13 11 14 ar 14 4 15 2 15 6 16 2 16 13 17 1 17 10 18 ar 18 13 19 2 19 17 20 1 20 19 21 1 21 12 22 ar 22 9 23 1 23 14 24 ar 24 18 25 ar 25 22 26 ar 26 25 27 1 27 10 28 ar 28 24 29 1 29 28 30 ar 30 30 31 ar 31 29 32 1 32 3 6 1 33 11 12 ar 34 25 31 ar 35 24 26 ar 36 20 21 2 37 5 33 1 38 14 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 26 41 1 46 28 42 1 47 30 43 1 48 31 44 1 49 32 45 1 50 32 46 1 51 32 47 1