@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02602570-02 SOURCE = Kishida2016 SOURCE_ID = KS122-2860740 SUPPLIER = UkrOrgSynthesis IDNUMBER = PB101454256 MOLECULAR_FORMULA = C24H21N2O3Br MOLECULAR_WEIGHT = 465.347 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -8.7662 LUMO = -0.4352 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -7.1440 LOGP = 4.1284 NOTE = UkrOrgSynthesis_PB101454256;@<TRIPOS>MOLECULEKSH2016-02602570-02 51 54 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 Br1 -0.2324 9.2828 9.6637 Br 1 LGD 0.0518 2 C1 -1.0674 7.6081 9.7719 C.ar 1 LGD -0.1987 3 C2 -1.3297 7.0483 11.0241 C.ar 1 LGD -0.0771 4 C3 -1.9505 5.7988 11.0997 C.ar 1 LGD -0.1589 5 C4 -2.2995 5.1115 9.9328 C.ar 1 LGD 0.0861 6 O1 -2.9114 3.8688 10.0377 O.3 1 LGD -0.1781 7 C5 -2.7816 2.8763 9.0795 C.ar 1 LGD 0.0478 8 C6 -3.9242 2.3168 8.5007 C.ar 1 LGD -0.1289 9 C7 -3.8010 1.3737 7.4773 C.ar 1 LGD -0.1210 10 C8 -2.5312 0.9899 7.0391 C.ar 1 LGD 0.0351 11 N1 -2.4321 0.1026 5.9511 N.am 1 LGD -0.3204 12 C9 -1.6586 0.2506 4.8437 C.2 1 LGD 0.3554 13 O2 -0.8101 1.1812 4.7498 O.2 1 LGD -0.3671 14 C10 -1.9250 -0.7545 3.7505 C.ar 1 LGD -0.1352 15 C11 -2.8790 -1.7793 3.8590 C.ar 1 LGD -0.1158 16 C12 -3.0988 -2.6506 2.7909 C.ar 1 LGD -0.1273 17 C13 -2.3800 -2.5060 1.6037 C.ar 1 LGD -0.1092 18 C14 -1.4235 -1.4954 1.4744 C.ar 1 LGD -0.1013 19 C15 -0.6647 -1.3707 0.1570 C.3 1 LGD 0.0490 20 N2 0.0161 -0.0758 0.0038 N.am 1 LGD -0.3460 21 C16 1.4638 -0.0073 0.1851 C.3 1 LGD -0.0268 22 C17 1.8437 1.4397 -0.1726 C.3 1 LGD -0.1780 23 C18 0.5022 2.1941 -0.1637 C.3 1 LGD -0.1855 24 C19 -0.5549 1.1225 -0.2319 C.2 1 LGD 0.3051 25 O3 -1.7841 1.3020 -0.4463 O.2 1 LGD -0.3638 26 C20 -1.1953 -0.6374 2.5604 C.ar 1 LGD -0.0331 27 C21 -1.3846 1.5040 7.6538 C.ar 1 LGD -0.1210 28 C22 -1.5128 2.4513 8.6706 C.ar 1 LGD -0.1289 29 C23 -2.0394 5.6912 8.6820 C.ar 1 LGD -0.1589 30 C24 -1.4205 6.9400 8.5982 C.ar 1 LGD -0.0771 31 H1 -1.0567 7.5712 11.9296 H 1 LGD 0.1531 32 H2 -2.1556 5.3589 12.0646 H 1 LGD 0.1519 33 H3 -4.9043 2.6363 8.8239 H 1 LGD 0.1496 34 H4 -4.6867 0.9672 7.0104 H 1 LGD 0.1503 35 H5 -3.1372 -0.6182 5.9288 H 1 LGD 0.2310 36 H6 -3.4610 -1.9141 4.7582 H 1 LGD 0.1269 37 H7 -3.8347 -3.4364 2.8809 H 1 LGD 0.1393 38 H8 -2.5678 -3.1823 0.7821 H 1 LGD 0.1363 39 H9 -1.3702 -1.4917 -0.6659 H 1 LGD 0.1035 40 H10 0.0660 -2.1780 0.0982 H 1 LGD 0.1035 41 H11 1.7134 -0.2202 1.2253 H 1 LGD 0.0877 42 H12 1.9733 -0.7140 -0.4710 H 1 LGD 0.0877 43 H13 2.5478 1.8587 0.5461 H 1 LGD 0.0986 44 H14 2.2743 1.4669 -1.1734 H 1 LGD 0.0986 45 H15 0.3879 2.7459 0.7691 H 1 LGD 0.1227 46 H16 0.4243 2.8679 -1.0160 H 1 LGD 0.1227 47 H17 -0.4548 0.1439 2.4834 H 1 LGD 0.1595 48 H18 -0.4005 1.1924 7.3351 H 1 LGD 0.1503 49 H19 -0.6279 2.8697 9.1280 H 1 LGD 0.1496 50 H20 -2.3175 5.1787 7.7726 H 1 LGD 0.1519 51 H21 -1.2205 7.3790 7.6310 H 1 LGD 0.1531@<TRIPOS>BOND1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 1 6 6 7 1 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 am 12 12 13 2 13 12 14 1 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 17 18 ar 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 20 24 am 25 24 25 2 26 18 26 ar 27 14 26 ar 28 10 27 ar 29 27 28 ar 30 7 28 ar 31 5 29 ar 32 29 30 ar 33 2 30 ar 34 3 31 1 35 4 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1