57470777 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 8 8 8 7 7 6 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 12 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 22 24 24 25 11 25 13 23 7 13 28 23 42 43 7 8 10 26 27 11 14 13 15 17 18 29 21 15 16 22 20 30 31 19 23 19 32 20 33 34 35 24 36 37 38 39 25 40 41 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 40 41 42 43 -2.5183 0.0168 5.9207 -0.8449 5.9845 -3.2006 -2.194 -3.3029 1.508 -4.0493 -2.437 2.8896 0.1635 -4.254 1.627 4.0333 2.6518 -5.0005 3.9144 -5.1028 -1.5172 2.989 5.3638 -1.0002 -1.6409 -2.2365 -2.407 -0.623 -3.9846 -4.3507 0.7512 2.58 -5.6615 4.7983 -5.8437 -1.2472 2.0022 3.531 3.5023 -0.2527 -1.5865 5.5409 6.9085 -2.0519 -1.0388 -0.4614 0.5883 1.6925 0.8451 0.5512 0.0547 -0.0452 1.9389 -1.0847 0.5868 -0.2226 0.3579 0.4187 0.2912 -0.3409 2.2422 -0.1726 1.4517 -1.43 1.0857 0.4584 -2.6902 -3.0252 1.3031 -0.4096 1.319 2.5661 -0.2476 0.6303 -0.6989 3.0936 -0.4056 1.6876 -0.8487 1.2277 0.3689 2.0524 -3.2794 -3.8741 2.4578 1.866 0.2279 2.5967 -1.2432 1.186 -0.4592 0.6209 1.6867 -0.5236 1.0844 0.7914 -0.7234 -0.794 1.6908 -1.4979 -0.2256 -0.0522 1.8262 -0.1829 1.2579 -1.3275 -1.6862 -2.1988 -0.6209 -1.302 -0.1316 2.484 2.1684 0.5176 1.6766 -2.3961 -0.8321 2.8498 -0.0503 1.8464 -2.0857 -2.5566 -2.653 -2.8245 -2.2267 -1.8128 0.534 0.0389 -0.8405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036CEF3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.0331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16200155400243585224 10369192 42 15719693012741621174 105312 117 18412266112546516045 107951 10 18412266129605897231 11370993 144 15358251585485757289 11796584 16 18202567272578704150 12236239 1 18187641397013049929 12363563 72 15267347339908654800 12788726 201 17202491000144601520 12895836 83 18410287017365626429 133893 2 17766002701582736195 13941206 138 18342176631163916863 14251740 79 17274829016971159003 14251757 17 16415476009200902677 14251757 5 18343584048917710000 14713325 29 18339652225828939043 15163728 17 18120372060857234853 15183329 4 18341613668736374934 15463212 79 18335128830195881651 15664445 248 16611370863594310487 16752209 62 18199451307753678931 17349148 13 12247680508623178012 17357779 13 15985108534820835426 17870717 6 17203324516337926533 18608769 82 18059575836804587095 20642791 178 17555450627278950403 20645476 183 18408876348395085971 20871999 31 17847061073445668801 21756936 100 17676490579069609920 21781051 124 18272081726355006823 22122407 14 17458632147269198037 22849339 104 18130500941886245167 23198884 109 18412543206377256653 23227448 37 17240485806064568705 23559900 14 16988268859301615344 4015057 19 16271918354750064738 4169191 19 16663184091219162012 4921388 177 18271816768925418762 5283173 99 16988563455134695200 53917941 68 18260826059579127184 59755656 520 17703519826629821795 9709674 26 16772937237789752953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 12.02 2.3 2.08 9.09 1.72 -0.4 -6.65 5.42 -2.85 0.37 0.68 -0.08 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.259 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 124 60 164 68 71 175 125 99 185 138 150 135 129 111 149 81 59 148 157 73 91 170 127 186 77 137 152 108 166 179 156 184 121 142 123 131 16 169 159 146 84 128 176 88 122 64 76 93 143 75 116 72 177 126 183 136 181 115 140 9 12 78 43 37 106 67 61 133 110 109 158 132 147 51 162 11 89 63 118 107 120 13 112 97 102 14 56 95 100 92 134 173 161 23 96 163 94 119 49 18 153 4 167 70 86 144 105 42 44 24 22 98 103 74 79 85 139 5 145 48 3 46 15 80 33 101 83 151 165 36 7 53 69 40 25 87 180 82 2 160 50 8 114 168 35 172 10 34 90 6 154 45 62 47 117 141 26 66 30 38 178 171 41 104 28 31 65 130 155 39 52 55 17 113 182 20 32 29 58 174 27 57 21 54 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.28 10 -0.15 11 0.09 12 -0.14 13 0.54 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 0.54 24 -0.15 25 -0.01 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.8 6 -0.14 7 0.44 8 0.05 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 11 21 24 25 rings 6 6 8 10 14 18 20 rings 6 9 12 15 16 17 19 rings 25 0 0 0 0 0 0 0 1 4