@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-00677304-01 SOURCE = Kishida2016 SOURCE_ID = KS122-0731827 SUPPLIER = ChemDiv IDNUMBER = F117-0312 MOLECULAR_FORMULA = C20H27N3O4S MOLECULAR_WEIGHT = 405.518 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 HOMO = -9.7491 LUMO = -1.1336 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -4.5224 LOGP = 2.2408 NOTE = ChemDiv_F117-0312;@<TRIPOS>MOLECULEKSH2016-00677304-01 55 57 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 S1 0.2033 -0.1899 -0.0749 S.O2 1 LGD 2.5294 2 C1 6.2011 1.8306 -1.9754 C.2 1 LGD 0.2965 3 N1 6.0487 0.9125 -0.9769 N.am 1 LGD -0.3376 4 C2 7.6353 2.3767 -2.2654 C.2 1 LGD 0.2912 5 N2 1.8804 0.0925 -0.2764 N.pl3 1 LGD -0.7653 6 C3 -0.5283 1.4181 0.1826 C.ar 1 LGD -0.6881 7 N3 8.5985 2.1870 -1.3235 N.am 1 LGD -0.3369 8 C4 7.2449 0.3658 -0.3046 C.3 1 LGD -0.0325 9 O1 -0.2721 -0.7307 -1.3809 O.2 1 LGD -0.8626 10 O2 0.0905 -1.0241 1.1532 O.2 1 LGD -0.8626 11 C5 4.7538 0.4004 -0.4676 C.3 1 LGD 0.0527 12 O3 5.2379 2.2737 -2.6601 O.2 1 LGD -0.3185 13 O4 7.8561 2.9936 -3.3449 O.2 1 LGD -0.3136 14 C6 8.3110 1.4541 -0.0789 C.3 1 LGD -0.0331 15 C7 2.5943 0.9346 0.7024 C.3 1 LGD -0.0149 16 C8 2.6982 -0.9752 -0.8862 C.3 1 LGD -0.0149 17 C9 3.8752 1.5314 0.0991 C.3 1 LGD -0.1742 18 C10 3.9787 -0.4082 -1.5251 C.3 1 LGD -0.1742 19 C11 -0.7314 2.0518 1.5455 C.ar 1 LGD 0.0088 20 C12 10.7730 2.0074 -2.4584 C.2 1 LGD -0.1857 21 C13 11.8206 2.5832 -3.0229 C.2 1 LGD -0.2070 22 C14 9.9518 2.7571 -1.4286 C.3 1 LGD 0.0219 23 C15 -0.9310 2.1055 -0.9672 C.ar 1 LGD 0.0006 24 C16 -0.2699 1.4361 2.8593 C.3 1 LGD -0.1273 25 C17 -1.3628 3.2981 1.6169 C.ar 1 LGD -0.1533 26 C18 -1.3510 0.6236 3.5840 C.3 1 LGD -0.1978 27 C19 -1.5972 3.4368 -0.8649 C.ar 1 LGD -0.1609 28 C20 -1.8145 4.0081 0.3838 C.ar 1 LGD -0.0745 29 H1 6.9872 -0.0680 0.6618 H 1 LGD 0.0986 30 H2 7.6657 -0.4220 -0.9304 H 1 LGD 0.0986 31 H3 4.9543 -0.2838 0.3579 H 1 LGD 0.0885 32 H4 9.2195 0.9846 0.3001 H 1 LGD 0.0956 33 H5 7.9486 2.1609 0.6684 H 1 LGD 0.0956 34 H6 1.9586 1.7568 1.0248 H 1 LGD 0.0875 35 H7 2.8480 0.3305 1.5741 H 1 LGD 0.0875 36 H8 2.9664 -1.6984 -0.1152 H 1 LGD 0.0875 37 H9 2.1242 -1.4936 -1.6539 H 1 LGD 0.0875 38 H10 4.4205 2.0712 0.8727 H 1 LGD 0.1073 39 H11 3.5994 2.2355 -0.6845 H 1 LGD 0.1073 40 H12 3.7053 0.2214 -2.3705 H 1 LGD 0.1073 41 H13 4.5954 -1.2295 -1.8888 H 1 LGD 0.1073 42 H14 10.5066 0.9975 -2.7368 H 1 LGD 0.1320 43 H15 12.1055 3.5917 -2.7581 H 1 LGD 0.1154 44 H16 12.4036 2.0480 -3.7580 H 1 LGD 0.1154 45 H17 10.4660 2.7019 -0.4682 H 1 LGD 0.1024 46 H18 9.8805 3.8054 -1.7213 H 1 LGD 0.1024 47 H19 -0.7763 1.6784 -1.9467 H 1 LGD 0.1633 48 H20 0.0467 2.2415 3.5219 H 1 LGD 0.0880 49 H21 0.6094 0.8187 2.7038 H 1 LGD 0.0880 50 H22 -1.5224 3.7681 2.5767 H 1 LGD 0.1404 51 H23 -2.2133 1.2554 3.7936 H 1 LGD 0.0822 52 H24 -0.9557 0.2440 4.5254 H 1 LGD 0.0822 53 H25 -1.6712 -0.2165 2.9704 H 1 LGD 0.0822 54 H26 -1.9173 3.9514 -1.7590 H 1 LGD 0.1450 55 H27 -2.3021 4.9688 0.4618 H 1 LGD 0.1394@<TRIPOS>BOND1 2 3 am 2 3 11 1 3 2 4 1 4 1 5 1 5 1 6 1 6 7 14 1 7 3 8 1 8 1 9 2 9 1 10 2 10 11 18 1 11 2 12 2 12 4 13 2 13 8 14 1 14 5 15 1 15 5 16 1 16 15 17 1 17 16 18 1 18 6 19 ar 19 20 22 1 20 20 21 2 21 7 22 1 22 6 23 ar 23 19 24 1 24 19 25 ar 25 24 26 1 26 23 27 ar 27 27 28 ar 28 11 17 1 29 25 28 ar 30 4 7 am 31 8 29 1 32 8 30 1 33 11 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 28 55 1