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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 5.6832 3.1383 -4.2601 -3.4259 -2.1751 2.0962 0.6188 -3.4827 -0.4556 -1.6872 -0.9926 0.8719 -0.3908 2.1441 0.8241 -1.3816 2.3311 -0.7166 2.5811 -3.3725 -2.7676 -1.3753 3.7643 -3.4366 -2.7494 -4.663 4.066 4.7906 -5.6893 5.3939 6.1184 6.4201 -5.1533 -2.6671 -1.4933 -2.3497 -1.2024 -0.4412 0.8776 0.9262 2.8897 1.3353 1.6501 2.1355 3.366 1.7522 -3.3274 -0.7852 -2.7136 -4.506 3.4178 -5.1135 -4.3366 3.2774 4.571 -6.0171 -6.5729 6.9175 7.4537 -5.9411 -4.8077 -4.3205 -3.3617 -1.9129 -2.2346 -0.1822 -2.4513 2.7414 -4.8058 2.0564 0.8522 -2.4869 3.2981 0.9333 1.3249 1.8639 1.3863 -0.5676 -0.6322 -1.2076 -1.4637 1.4384 -2.6711 -1.1669 2.7019 -1.3975 -3.8095 1.2847 -2.5295 -3.7167 4.0231 0.6085 1.8192 3.1262 0.4666 1.6775 1.001 2.4774 -5.9922 1.9829 0.5154 1.394 2.7954 1.0587 2.4817 -0.9746 -3.1933 1.0268 2.5192 -0.5355 -1.2332 -0.4838 -4.7017 3.2239 -2.4723 -2.7744 4.4996 4.8165 0.1858 2.3534 2.3398 3.7238 2.0946 0.8907 1.8917 3.2339 1.801 -6.7555 -5.8478 -6.3757 3.2285 -2.3975 -1.5776 1.0869 -0.9253 -1.2458 -0.3859 0.5259 -1.2275 -2.0779 -0.11 -1.8888 -0.8116 -1.2156 -0.8194 -0.3437 0.0727 -0.0885 -2.5845 -0.7234 -0.0937 0.3914 0.5075 0.3866 0.6235 0.9321 1.6896 -0.2716 1.6139 2.0927 0.1315 1.3135 2.8821 1.31 -2.9313 -2.3954 0.8554 0.0497 -2.9373 -1.939 -0.4867 -0.2889 0.8281 0.0481 -3.016 -3.2979 -0.2666 0.5601 1.1835 0.5745 -3.2709 0.0547 1.6129 2.3063 -1.1923 0.9237 1.8655 -0.4744 1.6277 3.3664 3.5939 2.6654 1.676 2.0912 0.3796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966E1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18410845590673468713 11070050 100 18127135169500797625 11115154 58 14347729064290520447 11456790 92 17900269895317872131 11578080 2 18130801031113533514 11763715 3 17022896870581594132 12422481 6 18042130873126637737 12597179 24 18271802385180041492 12788726 201 17972893719571302420 13140716 1 17977108182316765239 13540713 4 18130525071386735974 13692114 37 18339646646929983807 13726171 33 18196107731955136364 15338160 23 18267869556779305328 15775530 1 18343030981942441854 16989378 47 11820720240347564136 17980427 26 17835500640724574085 19246450 95 17541627571432287920 19438510 23 17274818000517786065 21033648 29 18267319642188719105 21344244 78 17615962648570418344 21703447 108 16029298246555469674 22182313 1 18059304235793666430 22223350 30 18263653870189624678 23559900 14 18270125604842297324 23845131 108 18337674101420778625 244849 19 17917726681768117110 25222932 49 15507218996159790777 345986 75 17535721303709128594 3886686 26 18189881034086748826 4066623 53 9655276117283825602 4408954 87 18128282059698857939 563151 248 18041275474575994952 57527573 199 17988917830642850848 6376802 137 17984401195983928703 653340 110 18411428327693988423 6679774 75 17606134882776537387 6691757 9 18336813235060516488 6695519 79 18051997843900092409 6697151 62 17474092680867645983 7288768 16 18271803463254178065 9658208 31 18268451056416098149 9777508 108 18339094730441174783 9896288 288 18337950190535147106 9981440 41 17774419638933494388 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 654.9 12.54 6.47 2.44 12.13 7.24 -0.57 -10.45 -9.83 -14 -2.74 1.36 -0.58 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1419.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 42 20 47 53 45 36 24 27 44 43 32 33 22 28 25 52 35 49 48 41 54 18 10 34 29 7 26 23 55 12 40 50 8 38 2 30 6 16 11 14 9 15 46 51 39 19 17 13 21 37 4 31 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 0.3 27 -0.15 28 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 34 0.28 4 -0.36 42 0.27 47 0.15 48 0.15 49 0.37 5 -0.51 50 0.15 51 0.4 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.81 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 15 16 18 rings 6 16 18 21 22 24 25 rings 6 23 27 28 30 31 32 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 2