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1.2372 1.3488 1.0397 0.3997 1.7832 0.6983 0.4762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011B6D5600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.0742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337393841830687780 10119406 146 18197783197731234311 10411042 1 18194401332731361127 11101153 10 18117563040555597028 11545043 162 18271801333487917648 11809386 21 18259976077019797450 12166972 35 17023462079360849662 12342043 65 16811520360068365763 12616971 3 17095250194460844860 12760667 363 18261953071867330783 12788726 201 18192730040132368557 13073987 5 18409442610227059562 13540713 5 17969521448637430148 13583140 156 17561072619131059212 13782708 43 18343299284982643674 14713325 29 18411417293690955039 14844126 61 18412542141462756835 14866123 147 18407762521657032939 15042514 8 18409171017548376661 15064986 266 18342176657027977884 15131766 46 15909927378525221513 15927050 60 18265893545590039111 16087824 20 18336261255529794373 17844677 252 18413108394678538924 1813 80 18055088802433320391 19301679 30 18265065789359554179 21033648 29 17987780983148493096 21236236 1 18409164407303141892 21424621 283 17914336771187547961 22224240 67 18267588992974042865 23081809 10 17821446851508854446 23522609 53 17750540445797731356 23559900 14 18264192755324897700 23598288 3 18413110588874045301 25147074 1 17968390025660873716 2747138 104 18264211494889533850 312423 11 18041850622389822692 4073 2 18411417285749723882 4409770 3 18410572882384079653 484985 159 18187358844511595103 4938544 92 18412830170153249473 5104073 3 18337660954868550288 513202 73 18337678623894702131 58260988 114 17530976799571555011 5969126 39 18271234032474299119 59755656 520 18267298734182264757 6669772 16 18123190096179124111 6698420 124 18055921991465749177 7970288 3 18120654888163711018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.81 16.41 4.52 1.16 29.75 1.08 -0.07 -1.42 3.62 -12.2 0.78 -1.04 -0.39 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.37 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 100 122 74 116 107 82 127 71 51 15 66 78 99 119 37 76 24 63 35 31 52 101 111 80 6 44 105 46 108 18 125 103 123 68 50 69 115 128 124 91 130 25 64 65 109 81 132 88 34 45 104 48 11 40 97 60 118 87 16 30 131 22 23 57 26 114 28 117 73 62 17 4 59 84 36 102 42 27 10 7 113 96 53 106 58 70 112 121 93 47 92 85 54 13 5 12 129 110 79 14 9 49 90 67 75 77 83 33 133 29 95 56 89 32 41 43 55 2 94 72 38 61 19 8 39 20 120 98 86 3 126 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.27 11 0.37 12 0.37 13 0.3 14 -0.14 15 0.1 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.78 24 -0.15 25 -0.15 26 0.56 27 -0.15 28 0.28 3 -0.43 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 50 0.15 6 -0.84 7 -0.73 8 0.41 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 5 1 2 18 22 26 rings 6 14 16 17 18 21 22 rings 6 15 19 20 24 25 27 rings 6 5 6 9 10 11 12 rings 28 1 0 1 0 0 0 0 1 2