@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04074783-01 SOURCE = Namiki1610 SOURCE_ID = NS-015139604-0000 MOLECULAR_FORMULA = C21H19N3O5S3 MOLECULAR_WEIGHT = 489.594 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 6 HOMO = -8.8715 LUMO = -1.2290 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -7.2528 LOGP = 2.7780 NOTE =@<TRIPOS>MOLECULEHTS1610-04074783-01 51 54 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 S1 -0.0631 -0.1463 -0.0290 S.O2 1 LGD 2.5751 2 C1 2.2538 1.0363 -4.7255 C.2 1 LGD 0.0588 3 N1 1.6558 -0.0818 0.0262 N.pl3 1 LGD -0.7840 4 N2 2.2986 0.3172 -3.6243 N.2 1 LGD -0.3811 5 N3 1.4924 2.1815 -4.9380 N.pl3 1 LGD -0.2254 6 S2 2.9870 0.3945 -6.1497 S.3 1 LGD 0.4907 7 C2 2.4319 0.7212 -2.2209 C.2 1 LGD 0.2780 8 C3 2.5299 -0.3790 -1.1331 C.3 1 LGD 0.0775 9 C4 -0.6086 1.5435 -0.0643 C.ar 1 LGD -0.9845 10 C5 2.4678 1.7342 -7.0483 C.ar 1 LGD -0.3502 11 C6 1.6990 2.6692 -6.2194 C.ar 1 LGD 0.0771 12 C7 2.3512 3.5506 -10.5062 C.2 1 LGD 0.3696 13 S3 -0.3684 2.6404 1.2241 S.3 1 LGD 0.5882 14 C8 2.6754 1.9817 -8.4135 C.ar 1 LGD -0.0276 15 C9 2.1304 3.2417 -9.0444 C.ar 1 LGD -0.1566 16 O1 -0.4464 -0.7867 -1.3190 O.2 1 LGD -0.8469 17 O2 -0.5077 -0.7013 1.2825 O.2 1 LGD -0.8469 18 C10 -0.5088 3.6363 -4.4449 C.1 1 LGD -0.2023 19 C11 1.2567 3.8872 -6.7649 C.ar 1 LGD -0.1609 20 C12 -1.2836 4.4386 -4.8320 C.1 1 LGD -0.1684 21 C13 -1.3182 2.0791 -1.1320 C.ar 1 LGD -0.0317 22 O3 2.4635 1.9323 -1.8816 O.2 1 LGD -0.3574 23 C14 1.4389 4.1516 -8.2341 C.ar 1 LGD -0.0310 24 C15 -1.1611 3.8914 0.3669 C.ar 1 LGD -0.3631 25 O4 1.5527 4.2486 -11.1922 O.2 1 LGD -0.3009 26 C16 0.4805 2.6593 -3.9635 C.3 1 LGD 0.1123 27 C17 -1.6366 3.5033 -0.8776 C.ar 1 LGD -0.1671 28 C18 2.4081 0.1720 1.2667 C.3 1 LGD 0.0013 29 C19 3.9512 -0.4952 -0.5270 C.3 1 LGD -0.1483 30 O5 3.5083 3.1131 -11.0638 O.3 1 LGD -0.3073 31 C20 3.8933 -0.0014 0.9317 C.3 1 LGD -0.1637 32 C21 3.6127 1.8139 -11.6718 C.3 1 LGD -0.0217 33 H1 2.2474 -1.3368 -1.5755 H 1 LGD 0.1299 34 H2 3.1505 1.2382 -9.0313 H 1 LGD 0.1457 35 H3 0.8553 4.6866 -6.1693 H 1 LGD 0.1599 36 H4 -1.9792 5.1583 -5.1794 H 1 LGD 0.2274 37 H5 -1.6026 1.5438 -2.0244 H 1 LGD 0.1725 38 H6 1.1115 5.0995 -8.6439 H 1 LGD 0.1596 39 H7 -1.2263 4.8611 0.8470 H 1 LGD 0.1691 40 H8 0.9283 3.1246 -3.0930 H 1 LGD 0.1335 41 H9 -0.1163 1.7965 -3.6653 H 1 LGD 0.1335 42 H10 -2.1590 4.1515 -1.5669 H 1 LGD 0.1617 43 H11 2.2327 1.1897 1.6179 H 1 LGD 0.0884 44 H12 2.1231 -0.5233 2.0595 H 1 LGD 0.0884 45 H13 4.2861 -1.5333 -0.5303 H 1 LGD 0.0982 46 H14 4.6682 0.1016 -1.0882 H 1 LGD 0.0982 47 H15 4.4124 0.9521 1.0299 H 1 LGD 0.0938 48 H16 4.3606 -0.7191 1.6095 H 1 LGD 0.0938 49 H17 2.9122 1.1380 -11.1883 H 1 LGD 0.0816 50 H18 4.6320 1.4530 -11.5241 H 1 LGD 0.0816 51 H19 3.3975 1.8730 -12.7381 H 1 LGD 0.0816@<TRIPOS>BOND1 1 3 1 2 1 9 1 3 1 16 2 4 1 17 2 5 2 4 2 6 2 5 1 7 2 6 1 8 3 8 1 9 3 28 1 10 4 7 1 11 5 11 1 12 5 26 1 13 6 10 1 14 7 8 1 15 7 22 2 16 8 29 1 17 9 13 1 18 9 21 2 19 10 11 ar 20 10 14 ar 21 11 19 ar 22 12 15 1 23 12 25 2 24 12 30 1 25 13 24 1 26 14 15 ar 27 15 23 ar 28 18 20 3 29 18 26 1 30 19 23 ar 31 21 27 1 32 24 27 2 33 28 31 1 34 29 31 1 35 30 32 1 36 8 33 1 37 14 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 23 38 1 42 24 39 1 43 26 40 1 44 26 41 1 45 27 42 1 46 28 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 31 47 1 51 31 48 1 52 32 49 1 53 32 50 1 54 32 51 1