67704242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 23 24 24 24 25 26 27 28 28 28 29 29 29 3 4 10 15 5 6 10 17 16 25 28 26 29 16 16 21 32 15 22 21 25 21 26 18 19 30 20 31 24 33 23 34 23 35 36 37 38 39 27 27 40 41 42 43 44 45 46 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 17 2 30 19 24 33 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 -1.815 -2.9209 -3.1205 -0.6622 -2.5578 -4.0497 0.058 4.4888 5.2231 -1.5109 0.8828 -0.7137 2.689 3.0622 -1.9072 -0.1373 -3.2191 -3.089 -4.2436 -3.043 2.2817 -0.708 -1.8337 -4.6176 4.0266 4.3884 4.9333 3.5091 4.6063 -2.584 -4.0294 0.6415 -4.8587 -3.9477 0.2595 -1.7742 -4.5625 -3.9593 -5.6435 6.0026 2.9146 2.8644 4.0316 3.9788 4.0255 5.3981 0.928 -1.3608 0.7821 1.2237 -2.0555 -0.4464 -1.8539 -2.4278 1.3273 -0.4731 -0.1154 2.5106 -1.2887 0.6217 2.2282 -0.8875 -2.5718 2.8808 -3.4075 3.888 -0.2688 3.4954 4.2073 -4.4946 -1.4046 0.4473 -0.5578 -3.2691 2.3429 -2.626 2.6278 0.6772 -3.3205 4.423 3.7055 4.9886 -5.4652 -4.5247 -4.3461 -0.6747 -3.7829 -2.7004 -4.0289 2.9909 1.9078 2.9586 1.2278 -0.4391 1.8436 2.0568 -1.6612 -0.4609 -0.8892 -1.4688 1.3297 0.1834 0.3896 -0.5372 -0.5511 0.8697 0.0316 -0.1569 0.7691 -0.2803 0.5665 -1.2376 0.2284 -1.4633 -1.8453 1.5192 -0.684 0.6932 -0.0797 -2.0664 2.1126 1.6451 0.1958 0.9704 -0.3256 -1.5101 -1.9071 -2.5943 1.017 2.3933 1.8697 -0.2035 -1.3035 -2.745 -2.6552 1.4914 2.9329 2.5495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040915B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 18263092161681516839 11045515 52 18041277785474231853 11595378 159 18188190062332623656 12422481 6 18270142161767286241 13540713 4 18272931588465393094 13583140 156 18129942270020593374 14068700 686 18340204189192102926 15961568 22 18189332545446455596 1813 80 18265906941408146235 19958102 18 18193553372668066031 20600515 1 17605264284531480630 21033648 29 18048876295412022476 23557571 272 18410569565915284572 23559900 14 17844803699397318890 3187 122 18263634224787199089 4015057 19 17701808891678313592 469060 322 18261965153456886643 508706 21 18337668603598597260 5104073 3 18202286896770749826 613672 6 18264480870585123287 7399639 24 18270954773821863186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.52 10.57 5.88 1.89 10.39 1.2 0.14 -6.18 2.23 -7.75 -2.07 0.81 0.27 4.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.947 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 142 73 94 136 143 146 139 144 40 141 27 82 50 124 127 125 123 32 104 60 114 120 132 75 22 65 42 93 103 36 107 58 145 46 100 19 112 79 20 131 101 137 21 84 16 106 48 92 51 128 74 97 39 64 134 149 69 10 85 33 140 37 71 89 53 87 9 150 61 96 102 111 23 43 90 148 130 118 57 24 98 14 91 80 119 105 83 78 115 76 110 17 88 59 116 52 147 6 70 26 117 86 12 121 126 129 135 45 18 68 30 7 38 34 49 41 2 31 81 122 54 63 5 55 8 109 113 77 13 4 44 108 72 133 67 99 62 47 15 56 138 11 28 95 35 25 66 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.45 10 -0.51 11 -0.55 12 -0.62 13 -0.62 14 -0.62 15 0.3 16 0.87 17 -0.17 18 -0.15 19 -0.29 2 1.45 20 -0.15 21 0.74 22 0.16 23 -0.15 24 0.14 25 0.39 26 0.39 27 -0.15 28 0.28 29 0.28 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 donor 1 12 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 12 15 18 20 22 23 rings 6 13 14 21 25 26 27 rings 29 0 0 0 1 0 1 0 1 3