56401173 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 17 16 8 7 7 6 6 6 6 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 18 11 13 7 9 12 13 24 7 14 25 26 27 28 10 15 16 10 17 29 12 20 21 18 24 30 31 18 32 19 33 19 34 35 22 36 23 37 23 38 39 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 15 8 32 18 1 13 1 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 -4.198 -0.9086 1.0467 -1.7546 6.4886 3.1839 1.6999 -2.4108 -0.2586 -1.0732 -0.0382 -0.6418 -1.9835 3.9444 -3.269 -2.934 -0.7818 -3.0346 -2.1194 1.097 -0.0877 1.6253 1.0423 5.3657 3.602 3.3086 1.3059 1.5565 -0.6958 3.8473 3.5091 -4.1381 -3.9745 -0.1521 -2.5266 1.5578 -0.535 2.5038 1.4673 -1.2939 -2.0041 2.9213 -1.4575 0.7849 1.8852 1.8506 1.7284 2.7353 1.9187 -2.6772 -2.2726 -1.2531 0.7533 0.8684 2.3547 3.3617 -0.4717 3.1711 -3.5035 -2.7122 -3.9243 -3.535 0.7717 2.8584 1.8262 0.875 1.9728 1.4559 0.8444 -0.2126 1.3567 2.2152 3.9986 3.6584 -3.811 -2.4137 -4.5642 -3.872 -2.1806 -1.7127 -0.0016 0.6616 -0.3666 -0.3444 -0.682 -0.1016 0.3363 -0.4482 -0.3852 0.8094 -0.6146 -1.029 -0.9278 1.0298 1.4676 -1.1455 1.8145 -0.3996 2.0312 0.8234 2.0242 -0.6586 -0.6333 0.7451 -0.3681 -1.7618 -1.3563 -2.1169 -0.7469 -1.3622 1.3129 2.0828 2.6956 -1.3333 2.9751 0.8344 2.9657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035C9D1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5583 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16878212173388175595 12156800 1 12242622450008082042 12363563 72 14438638107867383267 12712778 12 18118669153790342936 12788726 201 18342178929387696768 14251740 79 18410574024181073724 14251757 5 18046924946172461628 14659021 117 18053369175090626808 14931854 50 18410004455682660246 15322534 239 18337119964935583734 15419008 42 15598054414775906518 16120349 306 18338232657643801136 16719943 64 18334857251683637762 167882 2 17829603964223445453 17627616 140 18117278048037204018 17974551 9 16900220200172519299 20775438 99 16472583869605836422 20832881 197 18057041531200700725 23466295 7 17825967084795593480 25265897 201 17411034542120553898 3027735 51 18411705391264467672 3383291 50 18266175218087850730 3797600 57 16315617074644448967 445580 42 18189903196196337680 5282940 2 18192429675768137976 57091435 65 17903649488331953730 57527585 103 18044685175845039766 6287921 2 17552349978143727290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.8 7.52 5.98 1.9 11.9 1.86 -0.42 -4.4 3.88 0.9 -2.92 -1.04 0.95 -2.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 112 16 119 72 10 44 95 49 154 85 13 56 40 130 41 132 121 63 20 135 5 116 28 51 9 55 125 19 102 69 87 143 21 23 120 42 80 31 60 97 50 14 35 145 133 126 15 6 82 12 58 138 53 149 94 24 81 91 67 90 136 11 76 57 134 153 139 25 152 118 64 104 52 83 38 128 142 54 65 34 88 47 92 62 127 43 137 122 70 99 117 140 4 114 59 74 93 37 7 27 61 17 107 79 115 100 71 131 22 86 151 156 66 8 39 18 78 48 75 147 68 141 46 111 124 77 155 144 150 148 89 32 98 96 101 103 73 29 108 146 129 30 45 109 33 3 123 105 110 26 2 106 113 36 84 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.14 10 -0.15 11 0.04 12 0.23 13 0.33 14 0.2 15 -0.18 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.36 29 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.56 7 0.28 8 0.03 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 11 12 13 rings 6 11 12 20 21 22 23 rings 6 8 9 10 16 17 19 rings 24 0 0 0 1 1 0 0 1 1