@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02214580-01 SOURCE = Kishida2016 SOURCE_ID = KS122-2419388 SUPPLIER = VitasMLab IDNUMBER = STK560688 MOLECULAR_FORMULA = C23H15N2O5FS MOLECULAR_WEIGHT = 450.445 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 6 HOMO = -8.8415 LUMO = -1.2114 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.6982 LOGP = 2.4273 NOTE = VitasMLab_STK560688;@<TRIPOS>MOLECULEKSH2016-02214580-01 47 51 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 0.8531 1.6787 0.2731 N.am 1 LGD -0.2540 2 C1 -0.4966 2.0977 0.2592 C.ar 1 LGD -0.1331 3 C2 2.7891 0.2801 0.0703 C.2 1 LGD -0.2994 4 C3 1.9329 2.4776 0.4649 C.2 1 LGD 0.2623 5 C4 1.2577 0.2590 0.0901 C.3 1 LGD 0.1454 6 C5 3.2162 1.6426 0.4188 C.2 1 LGD 0.2638 7 N2 -0.9618 3.1561 0.9848 N.ar 1 LGD -0.0862 8 S1 -1.6418 1.2780 -0.7157 S.3 1 LGD 0.5004 9 C6 3.5153 -0.8173 -0.1714 C.2 1 LGD 0.2541 10 C7 0.7185 -0.6126 1.2204 C.ar 1 LGD -0.0879 11 C8 -2.7955 2.3631 -0.1418 C.ar 1 LGD -0.3559 12 C9 -2.2857 3.2922 0.7356 C.ar 1 LGD -0.0265 13 C10 5.0062 -0.8284 -0.3020 C.ar 1 LGD -0.1265 14 C11 -4.2438 2.3894 -0.4973 C.ar 1 LGD -0.1141 15 O1 1.9229 3.7264 0.6450 O.2 1 LGD -0.2717 16 O2 4.3539 2.0964 0.7131 O.2 1 LGD -0.2418 17 O3 5.7360 -1.9958 -0.1290 O.co2 1 LGD -0.1073 18 C12 -0.4030 -1.5655 0.9372 C.ar 1 LGD -0.1518 19 C13 5.8406 0.1830 -0.7755 C.ar 1 LGD -0.0876 20 C14 7.0582 -1.7194 -0.4224 C.ar 1 LGD -0.0567 21 C15 7.2031 -0.4020 -0.8289 C.ar 1 LGD -0.2056 22 C16 -3.1127 4.3657 1.3535 C.ar 1 LGD -0.0653 23 O4 2.9159 -2.0018 -0.3069 O.3 1 LGD -0.2217 24 C17 -5.0556 3.3756 0.0803 C.ar 1 LGD 0.0476 25 C18 -0.8786 -2.3952 1.9494 C.ar 1 LGD 0.0798 26 C19 -4.4691 4.3992 1.0188 C.ar 1 LGD -0.1310 27 F1 -1.9001 -3.2539 1.6857 F 1 LGD -0.1047 28 C20 1.2721 -0.5754 2.5074 C.ar 1 LGD -0.1004 29 O5 -6.4046 3.4368 -0.2266 O.3 1 LGD -0.2205 30 C21 0.7612 -1.4808 3.5841 C.ar 1 LGD -0.1090 31 C22 -0.2820 -2.3648 3.3169 C.ar 1 LGD -0.1412 32 C23 -7.1605 2.4208 0.4723 C.3 1 LGD -0.0672 33 H1 0.9029 -0.1134 -0.8722 H 1 LGD 0.1186 34 H2 -4.6560 1.6625 -1.1819 H 1 LGD 0.1473 35 H3 -0.8421 -1.6121 -0.0487 H 1 LGD 0.1479 36 H4 5.5595 1.1555 -1.1474 H 1 LGD 0.1853 37 H5 7.7473 -2.5463 -0.3016 H 1 LGD 0.2000 38 H6 8.1132 0.0890 -1.1394 H 1 LGD 0.1760 39 H7 -2.6857 5.0950 2.0271 H 1 LGD 0.1635 40 H8 3.6021 -2.6603 -0.4432 H 1 LGD 0.2516 41 H9 -5.1045 5.1646 1.4397 H 1 LGD 0.1476 42 H10 2.0840 0.1005 2.7322 H 1 LGD 0.1457 43 H11 1.2065 -1.4530 4.5677 H 1 LGD 0.1459 44 H12 -0.6517 -3.0232 4.0893 H 1 LGD 0.1500 45 H13 -6.8164 1.4298 0.1745 H 1 LGD 0.0781 46 H14 -8.2150 2.5264 0.2175 H 1 LGD 0.0781 47 H15 -7.0358 2.5459 1.5487 H 1 LGD 0.0781@<TRIPOS>BOND1 1 2 1 2 3 5 1 3 1 4 am 4 1 5 1 5 4 6 1 6 2 7 2 7 2 8 1 8 3 9 2 9 5 10 1 10 8 11 1 11 7 12 1 12 9 13 1 13 11 14 ar 14 4 15 2 15 6 16 2 16 13 17 1 17 10 18 ar 18 13 19 2 19 17 20 1 20 19 21 1 21 12 22 ar 22 9 23 1 23 14 24 ar 24 18 25 ar 25 22 26 ar 26 25 27 1 27 10 28 ar 28 24 29 1 29 28 30 ar 30 30 31 ar 31 29 32 1 32 3 6 1 33 11 12 ar 34 25 31 ar 35 24 26 ar 36 20 21 2 37 5 33 1 38 14 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 26 41 1 46 28 42 1 47 30 43 1 48 31 44 1 49 32 45 1 50 32 46 1 51 32 47 1