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1.5583 -2.6997 0.9107 -1.215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04256A8900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.1124 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.938 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17623008310454615337 10675989 125 16751816367198965148 10764073 3 17624995833053156573 11227688 84 18057038000595256438 114674 6 18411144635997779843 11513181 2 17411070838841861958 12128747 34 18272090462186650633 12156800 1 15321476112649995442 12596602 18 16343421838272989363 13122387 1 17691124838101277490 13402501 40 18336548304002359802 1361 2 18270115867872660675 14223421 5 18339924796910650838 14251757 5 17118065927804184638 14659021 117 16899047571185714026 14725015 67 18334003978314144987 14863182 85 18266753556439127508 15664445 248 17822018639671956837 15840311 113 18127995027076125313 17909252 39 18057340387768308982 17974551 9 17487341434840519561 1813 80 17386563704143412133 19301679 30 17177171756805693091 1979834 28 18194978545959631307 19930381 70 18341615893297611491 20028762 73 17987796461546457110 20775438 99 17762017031924096213 20775530 9 18193004716086659327 21133410 32 16740644456987773410 21197605 99 17908710875268162931 21285901 2 18114173143027221445 21315759 227 18193832635626050502 21315764 21 15802715709129278942 21344244 181 17843147998210788172 23559900 14 18339356353609681553 238 59 18051373419277312254 2818148 4 17840336353003175414 3117164 225 17985007911675643873 338550 245 17617098448778272195 3493558 16 12526349145334376025 3737641 26 18271538489288318646 394071 54 18340218457522425419 445580 102 18338791217755504090 463206 1 18054509385876336371 5309563 4 18411981381879158107 6443956 14 18337679727769803961 66674814 147 17476040968052877791 7399639 24 18263911280395965072 86090 222 18269005326167384507 9709674 26 18195805172028031183 9795274 37 18050002195281506690 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.3 8.86 5.71 1.72 6.43 2.36 -1.5 4.09 2.38 -2.35 -1.57 0.56 -0.88 3.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1231.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 54 43 78 61 35 31 34 27 41 68 74 36 37 58 50 45 73 4 57 46 77 67 2 47 22 69 29 52 5 70 12 62 39 15 6 72 76 11 17 25 28 48 26 21 23 9 7 24 55 38 32 51 64 59 16 3 42 18 56 49 40 33 75 65 13 63 14 10 60 44 20 53 19 30 66 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.9 10 0.48 11 -0.14 13 -0.15 14 -0.15 15 0.26 16 -0.15 17 0.16 18 -0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.3 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 36 0.36 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 8 0.41 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 cation 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 10 cation 5 4 15 16 18 22 rings 6 1 5 6 7 8 9 rings 6 11 13 14 19 20 21 rings 6 2 3 10 15 16 17 rings 6 23 24 25 26 27 28 rings 28 3 0 3 0 0 0 0 1 3