1 113 Taxol (2D Structure from NCI Cactus Database) 2 1 C 5.175500 -3.051200 0.000000 64 2 3 4 67 3 2 C 5.327400 -4.081700 0.000000 64 1 5 46 56 4 3 C 6.099400 -2.668600 0.000000 64 1 6 57 68 5 4 C 4.251700 -2.668600 0.000000 64 1 7 27 63 6 5 C 4.505900 -4.722200 0.000000 64 2 47 60 69 7 6 C 6.482100 -1.744700 0.000000 64 3 48 62 65 8 7 C 3.415600 -3.289800 0.000000 64 4 47 49 72 9 8 C 4.251700 -0.820800 0.000000 64 58 63 66 80 10 9 C 6.880400 -0.039800 0.000000 64 59 62 64 90 11 10 C 8.035800 2.340300 0.000000 64 11 50 54 101 12 11 C 7.777000 3.306200 0.000000 64 10 38 61 103 13 12 C 9.445400 -4.082700 0.000000 63 14 37 91 14 13 C 8.220800 -5.307500 0.000000 63 15 37 92 15 14 C 10.152600 -4.789800 0.000000 63 12 16 96 16 15 C 8.928000 -6.014600 0.000000 63 13 16 97 17 16 C 9.893800 -5.755700 0.000000 63 14 15 102 18 17 C 9.450000 3.754500 0.000000 63 19 38 104 19 18 C 8.225300 4.979300 0.000000 63 20 38 105 20 19 C 10.157100 4.461600 0.000000 63 17 21 106 21 20 C 8.932400 5.686400 0.000000 63 18 21 107 22 21 C 9.898300 5.427600 0.000000 63 19 20 108 23 22 C 5.327500 5.755700 0.000000 63 24 39 109 24 23 C 4.879200 4.082700 0.000000 63 25 39 110 25 24 C 4.361600 6.014600 0.000000 63 22 26 111 26 25 C 3.913300 4.341500 0.000000 63 23 26 112 27 26 C 3.654500 5.307400 0.000000 63 24 25 113 28 27 C 3.327800 -2.285900 0.000000 64 4 73 74 75 29 28 C 6.557100 -5.659000 0.000000 64 51 81 82 83 30 29 C 6.397100 0.290000 0.000000 64 65 84 85 86 31 30 C 7.210200 -0.523200 0.000000 64 65 87 88 89 32 31 C 5.689700 1.208800 0.000000 64 64 93 94 95 33 32 C 3.096300 1.559300 0.000000 64 53 98 99 100 34 33 H 7.792100 -1.207700 0.000000 11 48 35 34 H 2.000000 -3.268200 0.000000 11 49 36 35 H 9.162200 1.482600 0.000000 11 50 37 36 H 6.372600 3.126700 0.000000 11 61 38 37 C 8.479500 -4.341600 0.000000 63 12 13 52 39 38 C 8.484100 4.013400 0.000000 63 11 17 18 40 39 C 5.586300 4.789800 0.000000 63 22 23 55 41 40 O 2.869000 -1.744700 0.000000 81 63 42 41 O 7.923100 -4.594100 0.000000 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65 64 C 5.917200 0.235000 0.000000 63 9 31 66 66 65 C 6.099400 -0.820800 0.000000 64 6 29 30 66 67 66 C 5.175500 -0.438100 0.000000 63 8 64 65 68 67 H 5.960800 -3.376500 0.000000 11 1 69 68 H 5.978500 -3.276600 0.000000 11 3 70 69 H 3.989700 -5.397500 0.000000 11 5 71 70 H 6.358500 -5.395800 0.000000 11 46 72 71 H 6.464500 -4.524800 0.000000 11 46 73 72 H 3.343000 -2.674100 0.000000 11 7 74 73 H 3.565000 -1.713100 0.000000 11 27 75 74 H 2.755000 -2.048600 0.000000 11 27 76 75 H 3.090500 -2.858700 0.000000 11 27 77 76 H 2.924300 -4.293400 0.000000 11 47 78 77 H 3.407900 -4.928500 0.000000 11 47 79 78 H 7.529700 -1.497100 0.000000 11 62 80 79 H 7.709900 -0.725900 0.000000 11 62 81 80 H 4.372600 -0.212700 0.000000 11 8 82 81 H 5.982500 -5.426200 0.000000 11 28 83 82 H 6.324300 -6.233600 0.000000 11 28 84 83 H 7.131700 -5.891900 0.000000 11 28 85 84 H 6.995900 0.129500 0.000000 11 29 86 85 H 6.557500 0.888900 0.000000 11 29 87 86 H 5.798200 0.450500 0.000000 11 29 88 87 H 7.370700 -1.122000 0.000000 11 30 89 88 H 7.809100 -0.362700 0.000000 11 30 90 89 H 7.049800 0.075700 0.000000 11 30 91 90 H 7.480600 -0.195400 0.000000 11 9 92 91 H 9.605900 -3.483800 0.000000 11 12 93 92 H 7.622000 -5.468100 0.000000 11 13 94 93 H 6.293500 1.349800 0.000000 11 31 95 94 H 5.548700 1.812500 0.000000 11 31 96 95 H 5.086000 1.067700 0.000000 11 31 97 96 H 10.751500 -4.629300 0.000000 11 14 98 97 H 8.767600 -6.613400 0.000000 11 15 99 98 H 3.534700 1.997700 0.000000 11 32 100 99 H 2.657900 1.997700 0.000000 11 32 101 100 H 2.657900 1.120900 0.000000 11 32 102 101 H 8.474200 2.778700 0.000000 11 10 103 102 H 10.332300 -6.194100 0.000000 11 16 104 103 H 7.338600 2.867800 0.000000 11 11 105 104 H 9.610500 3.155700 0.000000 11 17 106 105 H 7.626400 5.139700 0.000000 11 18 107 106 H 10.756000 4.301200 0.000000 11 19 108 107 H 8.771900 6.285300 0.000000 11 20 109 108 H 10.336700 5.866000 0.000000 11 21 110 109 H 5.765900 6.194100 0.000000 11 22 111 110 H 5.039700 3.483800 0.000000 11 23 112 111 H 4.201100 6.613400 0.000000 11 24 113 112 H 3.474900 3.903100 0.000000 11 25 114 113 H 3.055600 5.467900 0.000000 11 26 115