@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04634220-01 SOURCE = Namiki1610 SOURCE_ID = NS-016878815-0000 MOLECULAR_FORMULA = C21H26N2O7S2 MOLECULAR_WEIGHT = 482.576 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 7 HOMO = -9.3636 LUMO = -1.0416 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -4.8805 LOGP = 1.3013 NOTE =@<TRIPOS>MOLECULEHTS1610-04634220-01 58 60 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 S1 -0.0720 -0.2291 0.3598 S.O2 1 LGD 2.5558 2 C1 1.6790 -0.0065 0.1529 C.ar 1 LGD -0.7379 3 C2 10.8326 1.3374 3.0524 C.ar 1 LGD -0.3945 4 C3 8.4147 1.2080 2.7063 C.ar 1 LGD -0.2144 5 S2 9.4383 1.8514 3.9031 S.3 1 LGD 0.5767 6 N1 -0.6678 1.3461 0.0689 N.pl3 1 LGD -0.7640 7 C4 10.5429 0.6904 1.8453 C.ar 1 LGD -0.0137 8 C5 9.0766 0.6187 1.6398 C.ar 1 LGD -0.1678 9 N2 7.0193 1.3537 2.7632 N.am 1 LGD -0.3067 10 C6 12.1943 1.6053 3.6308 C.2 1 LGD 0.3778 11 C7 6.0739 0.4379 2.4362 C.2 1 LGD 0.2992 12 O1 -0.6160 -1.1128 -0.7114 O.2 1 LGD -0.8470 13 O2 -0.3360 -0.5031 1.8012 O.2 1 LGD -0.8470 14 C8 2.2789 -0.0144 -1.1142 C.ar 1 LGD 0.1796 15 C9 2.4936 0.2909 1.3750 C.ar 1 LGD -0.0336 16 O3 12.3334 2.1925 4.7407 O.2 1 LGD -0.3813 17 C10 3.8518 0.5883 1.2675 C.ar 1 LGD -0.1031 18 O4 6.3716 -0.7400 2.0934 O.2 1 LGD -0.3404 19 C11 4.6455 0.9467 2.5135 C.3 1 LGD -0.1262 20 O5 -2.2357 3.5599 -0.0398 O.3 1 LGD -0.2787 21 C12 3.7395 0.3073 -1.2244 C.ar 1 LGD -0.1843 22 C13 -0.2229 2.4660 0.9176 C.3 1 LGD -0.0382 23 C14 -1.2684 1.6859 -1.2367 C.3 1 LGD -0.0382 24 O6 13.2771 1.1955 2.9207 O.3 1 LGD -0.2646 25 C15 4.4882 0.6085 -0.0893 C.ar 1 LGD -0.0459 26 C16 11.5324 0.1244 0.8452 C.3 1 LGD -0.1520 27 O7 1.5278 -0.2282 -2.2625 O.3 1 LGD -0.2191 28 C17 -1.3379 3.5169 1.1007 C.3 1 LGD -0.0111 29 C18 -1.6813 3.1674 -1.3157 C.3 1 LGD -0.0111 30 C19 14.6195 1.3949 3.4232 C.3 1 LGD 0.0030 31 C20 2.0392 -1.2988 -3.0920 C.3 1 LGD -0.0561 32 C21 15.6165 0.8798 2.3809 C.3 1 LGD -0.2153 33 H1 8.5970 0.1897 0.7719 H 1 LGD 0.1745 34 H2 6.7017 2.2527 3.0956 H 1 LGD 0.2326 35 H3 2.0236 0.3032 2.3473 H 1 LGD 0.1608 36 H4 4.6371 2.0314 2.6231 H 1 LGD 0.1120 37 H5 4.1719 0.5150 3.3948 H 1 LGD 0.1120 38 H6 4.2172 0.3381 -2.1923 H 1 LGD 0.1467 39 H7 0.0846 2.0988 1.8967 H 1 LGD 0.0911 40 H8 0.6405 2.9375 0.4468 H 1 LGD 0.0911 41 H9 -0.5578 1.4691 -2.0341 H 1 LGD 0.0911 42 H10 -2.1526 1.0659 -1.3853 H 1 LGD 0.0911 43 H11 5.5327 0.8612 -0.1983 H 1 LGD 0.1447 44 H12 10.9949 -0.3253 0.0114 H 1 LGD 0.0938 45 H13 12.1427 -0.6405 1.3231 H 1 LGD 0.0938 46 H14 12.1701 0.9206 0.4624 H 1 LGD 0.0938 47 H15 -0.8843 4.4993 1.2337 H 1 LGD 0.0917 48 H16 -1.9278 3.2812 1.9866 H 1 LGD 0.0917 49 H17 -2.4277 3.3080 -2.0975 H 1 LGD 0.0917 50 H18 -0.8133 3.7916 -1.5322 H 1 LGD 0.0917 51 H19 14.7395 0.8449 4.3573 H 1 LGD 0.0896 52 H20 14.7868 2.4577 3.6021 H 1 LGD 0.0896 53 H21 2.1452 -2.2070 -2.4973 H 1 LGD 0.0877 54 H22 3.0034 -1.0199 -3.5165 H 1 LGD 0.0877 55 H23 1.3349 -1.4818 -3.9034 H 1 LGD 0.0877 56 H24 16.6325 1.0011 2.7538 H 1 LGD 0.0873 57 H25 15.5102 1.4435 1.4548 H 1 LGD 0.0873 58 H26 15.4361 -0.1760 2.1819 H 1 LGD 0.0873@<TRIPOS>BOND1 1 2 1 2 1 6 1 3 1 12 2 4 1 13 2 5 2 14 ar 6 2 15 ar 7 3 5 1 8 3 7 2 9 3 10 1 10 4 5 1 11 4 8 2 12 4 9 1 13 6 22 1 14 6 23 1 15 7 8 1 16 7 26 1 17 9 11 am 18 10 16 2 19 10 24 1 20 11 18 2 21 11 19 1 22 14 21 ar 23 14 27 1 24 15 17 ar 25 17 19 1 26 17 25 ar 27 20 28 1 28 20 29 1 29 21 25 ar 30 22 28 1 31 23 29 1 32 24 30 1 33 27 31 1 34 30 32 1 35 8 33 1 36 9 34 1 37 15 35 1 38 19 36 1 39 19 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1