@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-02247256-01 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>MOLECULEHTS1610-02247256-01 47 51 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 7.7508 -4.7952 -0.1504 N.am 1 LGD -0.2536 2 C1 6.7156 -5.7368 0.0883 C.ar 1 LGD -0.1394 3 C2 9.9434 -3.8132 -0.3584 C.2 1 LGD -0.2714 4 C3 7.5723 -3.4590 -0.3044 C.2 1 LGD 0.2607 5 C4 9.1983 -5.1474 -0.2139 C.3 1 LGD 0.1382 6 C5 8.9246 -2.7523 -0.4401 C.2 1 LGD 0.2607 7 N2 5.5699 -5.4275 0.7662 N.ar 1 LGD -0.0809 8 S1 6.7964 -7.3234 -0.5570 S.3 1 LGD 0.4958 9 C6 11.2834 -3.7555 -0.3850 C.2 1 LGD 0.2298 10 C7 9.4994 -6.0426 -1.4115 C.ar 1 LGD -0.0844 11 C8 5.2478 -7.5820 0.0458 C.ar 1 LGD -0.3319 12 C9 4.7402 -6.4995 0.7259 C.ar 1 LGD -0.0475 13 C10 12.0932 -2.5105 -0.6066 C.ar 1 LGD -0.0858 14 C11 4.4857 -8.7391 -0.1003 C.ar 1 LGD -0.1357 15 O1 6.4687 -2.8474 -0.3346 O.2 1 LGD -0.2735 16 O2 9.0274 -1.5042 -0.5657 O.2 1 LGD -0.2192 17 O3 11.6053 -1.2484 -0.8948 O.co2 1 LGD -0.0303 18 C12 9.1186 -5.6646 -2.7059 C.ar 1 LGD -0.1377 19 C13 13.4883 -2.4828 -0.6177 C.ar 1 LGD -0.1855 20 C14 12.6797 -0.4007 -1.0870 C.ar 1 LGD -0.0536 21 C15 13.8748 -1.0856 -0.9334 C.ar 1 LGD -0.2057 22 C16 3.4690 -6.4985 1.2935 C.ar 1 LGD -0.0420 23 O4 11.9917 -4.8731 -0.2163 O.3 1 LGD -0.2207 24 C17 3.1963 -8.7839 0.4520 C.ar 1 LGD 0.0764 25 C18 9.3780 -6.5177 -3.7786 C.ar 1 LGD 0.0792 26 C19 2.6962 -7.6590 1.1492 C.ar 1 LGD -0.1758 27 F1 8.9946 -6.1512 -5.0313 F 1 LGD -0.1017 28 C20 10.1487 -7.2700 -1.2186 C.ar 1 LGD -0.1174 29 O5 2.4819 -9.9686 0.2626 O.3 1 LGD -0.2137 30 C21 10.4072 -8.1159 -2.3005 C.ar 1 LGD -0.1131 31 C22 10.0180 -7.7422 -3.5880 C.ar 1 LGD -0.1400 32 C23 1.1379 -10.0387 0.7966 C.3 1 LGD -0.0644 33 H1 9.5021 -5.6327 0.7151 H 1 LGD 0.1184 34 H2 4.8794 -9.5897 -0.6379 H 1 LGD 0.1510 35 H3 8.6167 -4.7233 -2.8776 H 1 LGD 0.1575 36 H4 14.1646 -3.3084 -0.4510 H 1 LGD 0.1577 37 H5 12.4279 0.6259 -1.3228 H 1 LGD 0.2068 38 H6 14.8745 -0.6884 -1.0316 H 1 LGD 0.1724 39 H7 3.0812 -5.6369 1.8192 H 1 LGD 0.1630 40 H8 12.9187 -4.6373 -0.2904 H 1 LGD 0.2414 41 H9 1.7079 -7.6637 1.5823 H 1 LGD 0.1393 42 H10 10.4496 -7.5726 -0.2259 H 1 LGD 0.1371 43 H11 10.9052 -9.0610 -2.1394 H 1 LGD 0.1430 44 H12 10.2107 -8.3948 -4.4271 H 1 LGD 0.1496 45 H13 0.5188 -9.2634 0.3440 H 1 LGD 0.0823 46 H14 1.1643 -9.9163 1.8797 H 1 LGD 0.0823 47 H15 0.7169 -11.0154 0.5582 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