@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04074784-01 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>MOLECULEHTS1610-04074784-01 51 54 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 S1 -0.0716 -0.1418 -0.0311 S.O2 1 LGD 2.5751 2 C1 1.1038 -2.5070 -4.0399 C.2 1 LGD 0.0588 3 N1 1.6465 -0.0848 0.0041 N.pl3 1 LGD -0.7840 4 N2 1.6340 -1.5871 -3.2693 N.2 1 LGD -0.3811 5 N3 1.6956 -3.7115 -4.3708 N.pl3 1 LGD -0.2254 6 S2 -0.3054 -2.1540 -4.9573 S.3 1 LGD 0.4907 7 C2 2.1272 -1.7045 -1.8975 C.2 1 LGD 0.2780 8 C3 2.5184 -0.4048 -1.1484 C.3 1 LGD 0.0775 9 C4 -0.5975 1.5452 -0.0743 C.ar 1 LGD -0.9845 10 C5 -0.1868 -3.6716 -5.7158 C.ar 1 LGD -0.3502 11 C6 0.8841 -4.4140 -5.2525 C.ar 1 LGD 0.0771 12 C7 -1.7033 -6.0782 -8.3175 C.2 1 LGD 0.3696 13 S3 -0.3578 2.6246 1.2224 S.3 1 LGD 0.5882 14 C8 -1.0325 -4.1793 -6.7223 C.ar 1 LGD -0.0276 15 C9 -0.8074 -5.4669 -7.2572 C.ar 1 LGD -0.1566 16 O1 -0.5144 -0.7689 -1.3059 O.2 1 LGD -0.8469 17 O2 -0.4828 -0.6751 1.2975 O.2 1 LGD -0.8469 18 C10 3.7597 -5.1404 -4.6336 C.1 1 LGD -0.2023 19 C11 1.0647 -5.7330 -5.7067 C.ar 1 LGD -0.1609 20 C12 4.2976 -6.0363 -5.1814 C.1 1 LGD -0.1684 21 C13 -1.3087 2.0773 -1.1424 C.ar 1 LGD -0.0317 22 O3 2.2414 -2.8245 -1.3319 O.2 1 LGD -0.3574 23 C14 0.2458 -6.2333 -6.7325 C.ar 1 LGD -0.0310 24 C15 -1.1541 3.8773 0.3700 C.ar 1 LGD -0.3631 25 O4 -1.3224 -6.9864 -9.1101 O.2 1 LGD -0.3009 26 C16 3.0766 -4.0450 -3.9331 C.3 1 LGD 0.1123 27 C17 -1.6324 3.4965 -0.8766 C.ar 1 LGD -0.1671 28 C18 2.3980 0.1695 1.2444 C.3 1 LGD 0.0013 29 C19 3.9431 -0.4974 -0.5411 C.3 1 LGD -0.1483 30 O5 -3.0050 -5.6964 -8.3323 O.3 1 LGD -0.3073 31 C20 3.8829 0.0027 0.9139 C.3 1 LGD -0.1637 32 C21 -3.4696 -4.5694 -9.0951 C.3 1 LGD -0.0217 33 H1 2.4840 0.4223 -1.8600 H 1 LGD 0.1299 34 H2 -1.8155 -3.5563 -7.1264 H 1 LGD 0.1457 35 H3 1.7697 -6.4074 -5.2556 H 1 LGD 0.1599 36 H4 4.7804 -6.8399 -5.6733 H 1 LGD 0.2274 37 H5 -1.5961 1.5404 -2.0353 H 1 LGD 0.1725 38 H6 0.3813 -7.2542 -7.0704 H 1 LGD 0.1596 39 H7 -1.2191 4.8441 0.8555 H 1 LGD 0.1691 40 H8 3.1154 -4.3153 -2.8830 H 1 LGD 0.1335 41 H9 3.7120 -3.1738 -4.1108 H 1 LGD 0.1335 42 H10 -2.1592 4.1449 -1.5616 H 1 LGD 0.1617 43 H11 2.2201 1.1843 1.6044 H 1 LGD 0.0884 44 H12 2.1104 -0.5348 2.0283 H 1 LGD 0.0884 45 H13 4.2945 -1.5283 -0.5319 H 1 LGD 0.0982 46 H14 4.6550 0.1004 -1.1093 H 1 LGD 0.0982 47 H15 4.3990 0.9579 1.0141 H 1 LGD 0.0938 48 H16 4.3475 -0.7154 1.5925 H 1 LGD 0.0938 49 H17 -2.6723 -3.8341 -9.1757 H 1 LGD 0.0816 50 H18 -4.3151 -4.1376 -8.5578 H 1 LGD 0.0816 51 H19 -3.7933 -4.8847 -10.0870 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