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19 37 2 1 15 9 20 16 38 2 1 18 10 21 23 42 1 1 27 11 33 34 58 1 1 31 12 32 35 69 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 3.9327 -2.52 0.4279 2.9219 -1.8062 -2.2599 0.8358 1.7062 -1.8055 -2.6554 2.3995 0.0149 2.9121 4.158 -0.61 -0.7119 -1.9001 -3.3689 4.2448 0.5396 -4.4495 2.7839 -2.2774 5.4047 -3.2394 -1.7064 2.1065 5.4987 -5.5195 -5.085 -1.221 -2.1107 0.9623 3.3571 -0.9599 2.9248 4.1049 -0.4507 -0.8088 0.2221 -1.9141 -3.8008 1.6962 4.2033 3.3765 -4.0124 -2.1758 5.3472 6.305 5.5514 -2.429 -3.4737 -3.3264 -4.0407 -1.7786 -2.4772 -0.733 1.7589 2.3271 5.6247 6.3963 5.4273 -5.9907 -6.3058 -5.0988 -5.5024 -5.8999 -4.3651 -1.6747 0.1911 4.1638 3.1625 -0.4499 -0.3196 2.9168 -2.8841 3.9816 4.3229 -0.6978 -0.0683 -0.9432 1.28 4.5341 -1.7765 -1.6055 1.3682 1.3432 2.524 -0.9784 -1.8146 -2.4318 -3.6331 -4.5591 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1.7186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00985A0900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.5217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.06 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18339914919067125861 1100329 8 18408603656389008263 11513181 2 17906459823073939646 12166972 35 18040996189695176783 12788726 201 18130798853523488037 140371 6 18411700985171685006 14068700 675 18198889349404667309 15439362 3 18335971056140227013 15968369 26 17763989822199411645 19930381 70 17617385420827506714 20028762 73 18051968117814212174 20600515 1 18049404228132394723 20775438 99 17406230767429917215 21033650 10 17772769186170936550 21304303 94 18192413381210765405 21796203 349 17543114158444842280 23559900 14 18337663213510112154 469060 322 18120931698942043009 5265222 85 17616833037506873598 57527295 17 17914044559277185925 9981440 41 17830166162836313936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.73 9.71 7.97 1.86 3.46 0.47 -0.4 3.69 2.75 0.96 -3.28 -1.42 -1.42 -2.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1323.646 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 23 24 22 32 2 27 21 31 19 33 18 25 29 30 3 14 7 15 10 26 28 4 17 20 16 12 8 9 11 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 18 0.36 2 -0.41 20 0.57 22 0.57 23 0.57 27 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 51 0.37 59 0.37 6 -0.57 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 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 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 17 25 26 hydrophobe 3 21 29 30 hydrophobe 35 6 6 0 0 0 0 0 1 32