-- The Main Chain Of The Molecule -- MAIN ATOM 1 44 MAIN ATOM 2 42 MAIN ATOM 3 40 MAIN ATOM 4 38 MAIN ATOM 5 37 MAIN ATOM 6 34 MAIN ATOM 7 27 MAIN ATOM 8 24 MAIN ATOM 9 21 MAIN ATOM 10 19 MAIN ATOM 11 16 MAIN ATOM 12 1 MAIN ATOM 13 3 MAIN ATOM 14 4 MAIN ATOM 15 5 MAIN ATOM 16 13 MAIN ATOM 17 12 MAIN ATOM 18 11 MAIN ATOM 19 48 MAIN ATOM 20 49 -- The New Coordinates -- 0 DU -1 -1 -1 -1 0 0 -1 35 0.000000 0.000000 0.000000 0.000000 -1 1 DU -1 -1 -1 -1 0 0 -1 36 1.449000 0.000000 0.000001 0.000000 0 2 DU -1 -1 -1 -1 0 0 -1 40 2.000000 1.420000 -0.000001 0.000000 1 3 C10 7 4 5 -1 1 3 43 42 3.540000 1.420000 0.000000 0.000000 2 4 H10 3 -1 -1 -1 -1 1 44 45 2.894000 1.061000 -0.819000 0.000000 46 5 C9 13 3 6 -1 -1 2 45 37 3.045000 1.490000 1.296000 0.000000 46 6 H9 5 -1 -1 -1 -1 1 46 38 2.005000 1.185000 1.501000 0.000000 48 7 C11 9 8 3 -1 1 3 41 39 4.849000 1.802000 -0.264000 0.000000 46 8 H8 7 -1 -1 -1 -1 1 42 43 5.244000 1.749000 -1.293000 0.000000 44 9 C12 11 10 7 -1 1 3 39 44 5.659000 2.250000 0.770000 0.000000 44 10 H16 9 -1 -1 -1 -1 1 40 54 6.700000 2.550000 0.565000 0.000000 42 11 C13 13 12 9 -1 1 3 37 48 5.157000 2.320000 2.064000 0.000000 42 12 H13 11 -1 -1 -1 -1 1 38 46 5.804000 2.680000 2.882000 0.000000 40 13 C8 14 11 5 -1 1 2 36 47 3.848000 1.941000 2.338000 0.000000 40 14 C7 17 15 16 13 1 4 33 41 3.310000 2.023000 3.743000 0.000000 39 15 H71 14 -1 -1 -1 -1 1 34 32 2.278000 2.446000 3.746000 0.000000 36 16 H72 14 -1 -1 -1 -1 1 35 33 3.838000 2.817000 4.322000 0.000000 36 17 N2 24 18 14 -1 1 3 26 34 3.349000 0.738000 4.465000 0.000000 36 18 C3 17 19 20 21 -1 4 27 30 2.870000 0.813000 5.858000 0.000000 29 19 H31 18 -1 -1 -1 -1 1 28 31 3.466000 1.548000 6.448000 0.000000 30 20 H32 18 -1 -1 -1 -1 1 29 27 1.872000 1.306000 5.913000 0.000000 30 21 C4 30 18 22 23 -1 3 30 28 2.847000 -0.560000 6.546000 0.000000 30 22 H41 21 -1 -1 -1 -1 1 31 29 2.092000 -1.238000 6.083000 0.000000 33 23 H42 21 -1 -1 -1 -1 1 32 24 2.414000 -0.498000 7.572000 0.000000 33 24 C1 27 25 26 17 1 4 23 25 4.683000 0.109000 4.427000 0.000000 29 25 H11 24 -1 -1 -1 -1 1 24 26 5.451000 0.792000 4.858000 0.000000 26 26 H12 24 -1 -1 -1 -1 1 25 17 5.056000 0.044000 3.378000 0.000000 26 27 C6 30 28 29 24 1 4 20 18 4.741000 -1.272000 5.110000 0.000000 26 28 H61 27 -1 -1 -1 -1 1 21 19 5.762000 -1.717000 5.049000 0.000000 23 29 H62 27 -1 -1 -1 -1 1 22 20 4.184000 -2.041000 4.526000 0.000000 23 30 C5 32 31 27 21 1 3 18 21 4.245000 -1.197000 6.561000 0.000000 23 31 H5 30 -1 -1 -1 -1 1 19 22 4.926000 -0.513000 7.120000 0.000000 21 32 C14 35 33 34 30 1 4 15 23 4.240000 -2.563000 7.291000 0.000000 21 33 H141 32 -1 -1 -1 -1 1 16 14 5.161000 -3.140000 7.040000 0.000000 18 34 H142 32 -1 -1 -1 -1 1 17 15 4.396000 -2.418000 8.385000 0.000000 18 35 C15 36 40 37 32 1 4 0 16 2.980000 -3.424000 7.037000 0.000000 18 36 H15 35 -1 -1 -1 -1 1 1 13 2.667000 -3.288000 5.976000 0.000000 3 37 C19 35 45 38 39 -1 3 5 11 1.752000 -3.131000 7.958000 0.000000 3 38 H191 37 -1 -1 -1 -1 1 6 12 0.951000 -2.528000 7.470000 0.000000 8 39 H192 37 -1 -1 -1 -1 1 7 9 1.964000 -2.412000 8.784000 0.000000 8 40 C16 35 42 41 -1 1 3 2 10 3.244000 -4.929000 7.282000 0.000000 3 41 O24 40 -1 -1 -1 -1 1 14 7 4.159000 -5.560000 6.849000 0.000000 5 42 C17 40 45 43 -1 1 3 3 8 2.193000 -5.477000 8.040000 0.000000 5 43 C20 42 44 54 -1 -1 2 8 3 1.965000 -6.774000 8.399000 0.000000 6 44 H20 43 -1 -1 -1 -1 1 9 4 2.692000 -7.552000 8.113000 0.000000 11 45 C18 42 37 46 -1 1 2 4 5 1.306000 -4.465000 8.419000 0.000000 6 46 C23 45 48 47 -1 1 3 12 6 0.182000 -4.791000 9.135000 0.000000 7 47 H23 46 -1 -1 -1 -1 1 13 55 -0.519000 -3.993000 9.432000 0.000000 15 48 C22 54 46 49 -1 1 3 11 56 -0.095000 -6.125000 9.499000 0.000000 15 49 O25 48 50 -1 -1 -1 2 52 57 -1.248000 -6.478000 10.214000 0.000000 14 50 C27 49 51 52 53 -1 4 53 58 -2.142000 -5.438000 10.555000 0.000000 55 51 H271 50 -1 -1 -1 -1 1 54 59 -3.059000 -5.719000 11.124000 0.000000 56 52 H272 50 -1 -1 -1 -1 1 55 49 -2.434000 -4.883000 9.633000 0.000000 56 53 H273 50 -1 -1 -1 -1 1 56 50 -1.591000 -4.643000 11.110000 0.000000 56 54 C21 43 48 55 -1 1 2 10 51 0.827000 -7.131000 9.122000 0.000000 14 55 O26 54 56 -1 -1 1 2 47 52 0.746000 -8.504000 9.378000 0.000000 13 56 C28 55 57 58 59 1 4 48 53 1.759000 -9.351000 8.873000 0.000000 50 57 H281 56 -1 -1 -1 -1 1 49 -1 1.694000 -10.445000 9.077000 0.000000 51 58 H282 56 -1 -1 -1 -1 1 50 -1 2.749000 -8.977000 9.223000 0.000000 51 59 H283 56 -1 -1 -1 -1 1 51 -1 1.845000 -9.194000 7.772000 0.000000 51