@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02602570-01 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>MOLECULEKSH2016-02602570-01 51 54 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 Br1 -0.1557 0.8957 0.3593 Br 1 LGD 0.0518 2 C1 1.6810 0.5481 0.2377 C.ar 1 LGD -0.1987 3 C2 2.5713 1.5366 -0.4436 C.ar 1 LGD -0.0771 4 C3 3.9374 1.2741 -0.5416 C.ar 1 LGD -0.1589 5 C4 4.5039 0.0060 0.0185 C.ar 1 LGD 0.0861 6 O1 5.8621 -0.2485 -0.1163 O.3 1 LGD -0.1781 7 C5 6.3667 -1.5227 -0.3202 C.ar 1 LGD 0.0478 8 C6 7.4396 -2.0511 0.5797 C.ar 1 LGD -0.1289 9 C7 7.8489 -3.3797 0.4716 C.ar 1 LGD -0.1210 10 C8 7.2159 -4.2678 -0.5515 C.ar 1 LGD 0.0351 11 N1 7.5292 -5.6396 -0.5414 N.am 1 LGD -0.3204 12 C9 6.6467 -6.6728 -0.5459 C.2 1 LGD 0.3554 13 O2 5.4079 -6.4885 -0.7080 O.2 1 LGD -0.3671 14 C10 7.2721 -8.0214 -0.3072 C.ar 1 LGD -0.1352 15 C11 8.7497 -8.2086 -0.1041 C.ar 1 LGD -0.1158 16 C12 9.2631 -9.4736 0.1744 C.ar 1 LGD -0.1273 17 C13 8.3490 -10.6493 0.2927 C.ar 1 LGD -0.1092 18 C14 6.9756 -10.4987 0.0989 C.ar 1 LGD -0.1013 19 C15 6.0729 -11.7151 0.2608 C.3 1 LGD 0.0490 20 N2 4.6467 -11.3641 0.3310 N.am 1 LGD -0.3460 21 C16 3.7702 -11.7088 -0.7857 C.3 1 LGD -0.0268 22 C17 2.3476 -11.4528 -0.2604 C.3 1 LGD -0.1780 23 C18 2.5703 -10.4994 0.9247 C.3 1 LGD -0.1855 24 C19 4.0030 -10.7318 1.3343 C.2 1 LGD 0.3051 25 O3 4.5350 -10.3816 2.4225 O.2 1 LGD -0.3638 26 C20 6.4360 -9.1397 -0.2448 C.ar 1 LGD -0.0331 27 C21 6.2935 -3.7506 -1.4632 C.ar 1 LGD -0.1210 28 C22 5.8491 -2.3310 -1.3351 C.ar 1 LGD -0.1289 29 C23 3.6613 -0.9019 0.6710 C.ar 1 LGD -0.1589 30 C24 2.1966 -0.6257 0.7835 C.ar 1 LGD -0.0771 31 H1 2.1636 2.4470 -0.8582 H 1 LGD 0.1531 32 H2 4.5874 1.9824 -1.0338 H 1 LGD 0.1519 33 H3 7.8783 -1.4106 1.3307 H 1 LGD 0.1496 34 H4 8.6047 -3.7688 1.1384 H 1 LGD 0.1503 35 H5 8.4933 -5.8526 -0.3319 H 1 LGD 0.2310 36 H6 9.4316 -7.3744 -0.1746 H 1 LGD 0.1269 37 H7 10.3260 -9.6036 0.3163 H 1 LGD 0.1393 38 H8 8.7580 -11.6188 0.5375 H 1 LGD 0.1363 39 H9 6.3491 -12.2366 1.1780 H 1 LGD 0.1035 40 H10 6.2438 -12.3899 -0.5785 H 1 LGD 0.1035 41 H11 3.9857 -11.0545 -1.6311 H 1 LGD 0.0877 42 H12 3.8944 -12.7517 -1.0793 H 1 LGD 0.0877 43 H13 1.7030 -11.0168 -1.0229 H 1 LGD 0.0986 44 H14 1.9207 -12.3883 0.1007 H 1 LGD 0.0986 45 H15 2.4572 -9.4661 0.5968 H 1 LGD 0.1227 46 H16 1.8848 -10.7175 1.7430 H 1 LGD 0.1227 47 H17 5.3781 -9.0110 -0.4155 H 1 LGD 0.1595 48 H18 5.8541 -4.3797 -2.2236 H 1 LGD 0.1503 49 H19 5.0864 -1.9491 -1.9980 H 1 LGD 0.1496 50 H20 4.0608 -1.8116 1.0951 H 1 LGD 0.1519 51 H21 1.5507 -1.3365 1.2790 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