@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-00888485-01 SOURCE = Namiki1610 SOURCE_ID = NS-006113888-0000 MOLECULAR_FORMULA = C21H18N3O5S3 MOLECULAR_WEIGHT = 488.586 MOLECULAR_CHARGE = -1 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 7 HOMO = -4.9791 LUMO = 1.3198 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -4.9183 LOGP = 1.4631 NOTE =@<TRIPOS>MOLECULEHTS1610-00888485-01 50 53 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 1.5798 0.2031 -0.3930 C.ar 1 LGD -0.6750 2 C2 0.4723 -0.6135 -0.6788 C.ar 1 LGD -0.1708 3 C3 2.8498 -0.4192 0.1026 C.ar 1 LGD -0.0657 4 S1 1.5820 1.9869 -0.4940 S.O2 1 LGD 2.5282 5 C4 0.5999 -2.0943 -0.4833 C.ar 1 LGD -0.1273 6 S2 -1.0004 0.0021 -1.3046 S.3 1 LGD 0.3721 7 C5 2.9858 -1.8020 0.2687 C.ar 1 LGD -0.0325 8 N1 1.1152 2.4298 1.0920 N.pl3 1 LGD -0.7545 9 O1 0.5213 2.4974 -1.4073 O.2 1 LGD -0.8603 10 O2 2.9933 2.4395 -0.6577 O.2 1 LGD -0.8603 11 C6 1.7895 -2.6737 -0.0366 C.ar 1 LGD -0.1920 12 C7 -2.1208 -0.9649 -0.4618 C.ar 1 LGD -0.2126 13 C8 4.3215 -2.3355 0.7392 C.2 1 LGD 0.3359 14 C9 -0.2788 2.2385 1.5271 C.3 1 LGD -0.0543 15 C10 2.1031 2.4218 2.1862 C.3 1 LGD -0.0543 16 S3 1.7895 -4.3644 0.2437 S.3 1 LGD 0.4647 17 C11 -2.8994 -1.8833 -1.1719 C.ar 1 LGD -0.1318 18 N2 -2.2530 -0.8164 0.8927 N.ar 1 LGD -0.1283 19 O3 5.2690 -1.5385 0.9819 O.co2 1 LGD -0.5427 20 O4 4.5357 -3.5663 0.8982 O.co2 1 LGD -0.5427 21 C12 -0.6433 3.2629 2.6139 C.3 1 LGD -0.0118 22 C13 1.7110 3.4479 3.2619 C.3 1 LGD -0.0118 23 C14 1.2466 -4.9414 -1.2704 C.ar 1 LGD -0.1931 24 C15 -3.8788 -2.7431 -0.4628 C.ar 1 LGD -0.1097 25 C16 -3.1423 -1.5687 1.6099 C.ar 1 LGD -0.0625 26 O5 0.3430 3.2113 3.6725 O.3 1 LGD -0.2982 27 C17 0.4091 -6.0601 -1.2988 C.ar 1 LGD -0.1914 28 N3 1.6526 -4.3351 -2.4312 N.ar 1 LGD -0.1316 29 C18 -3.9921 -2.5824 0.9083 C.ar 1 LGD -0.1694 30 C19 -0.0802 -6.6033 -2.5905 C.ar 1 LGD -0.0968 31 C20 1.2336 -4.7741 -3.6568 C.ar 1 LGD -0.0522 32 C21 0.3256 -5.9602 -3.7479 C.ar 1 LGD -0.2069 33 H1 3.6846 0.2251 0.3326 H 1 LGD 0.1815 34 H2 -0.2444 -2.7350 -0.6872 H 1 LGD 0.1311 35 H3 -0.9583 2.3577 0.6838 H 1 LGD 0.1067 36 H4 -0.3941 1.2300 1.9254 H 1 LGD 0.1067 37 H5 2.1415 1.4260 2.6290 H 1 LGD 0.1067 38 H6 3.0944 2.6700 1.8089 H 1 LGD 0.1067 39 H7 -2.7818 -1.9795 -2.2417 H 1 LGD 0.1506 40 H8 -0.6562 4.2673 2.1889 H 1 LGD 0.0871 41 H9 -1.6259 3.0364 3.0277 H 1 LGD 0.0871 42 H10 2.3678 3.3541 4.1267 H 1 LGD 0.0871 43 H11 1.7919 4.4583 2.8591 H 1 LGD 0.0871 44 H12 -4.4786 -3.4660 -0.9960 H 1 LGD 0.1393 45 H13 -3.1664 -1.3683 2.6738 H 1 LGD 0.1706 46 H14 0.1123 -6.5363 -0.3755 H 1 LGD 0.1379 47 H15 -4.6921 -3.1847 1.4684 H 1 LGD 0.1328 48 H16 -0.7284 -7.4665 -2.6252 H 1 LGD 0.1288 49 H17 1.6067 -4.2106 -4.5028 H 1 LGD 0.1674 50 H18 -0.0069 -6.3162 -4.7118 H 1 LGD 0.1244@<TRIPOS>BOND1 1 2 ar 2 1 3 ar 3 1 4 1 4 2 5 ar 5 2 6 1 6 3 7 ar 7 4 8 1 8 4 9 2 9 4 10 2 10 5 11 ar 11 6 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 11 16 1 16 12 17 ar 17 12 18 ar 18 13 19 1 19 13 20 2 20 14 21 1 21 15 22 1 22 16 23 1 23 17 24 ar 24 18 25 ar 25 21 26 1 26 23 27 ar 27 23 28 ar 28 24 29 ar 29 27 30 ar 30 28 31 ar 31 30 32 ar 32 7 11 ar 33 22 26 1 34 25 29 ar 35 31 32 ar 36 3 33 1 37 5 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 27 46 1 50 29 47 1 51 30 48 1 52 31 49 1 53 32 50 1