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1.0963 2.3288 0.5252 0.0328 -0.0378 0.8045 1.6222 -0.1838 0.0436 -0.9338 0.8714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD3DD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.9551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17988925587257938812 10076449 9 8214138573015324445 10280341 67 18267020562674175669 10299344 5 16732701658370947138 10533779 1 17970906654166430733 10533779 47 18200328653323655618 10674148 151 18113897178799533016 11456790 92 18260835911828701505 12089408 11 17676209078592140252 12144603 126 17458352966247095788 12592606 108 16370725975891700587 12838862 33 18187642459067932429 13540713 5 17388275686175144319 13673619 4 13479129103658166894 13811026 1 18060421313194396264 14251764 18 17676207987121931118 14344974 52 17775560945584632781 14767858 380 13470689230759417669 15289351 153 17917430861795946010 1754911 235 12175623975236418074 1818759 1 15068623760621073480 18335252 114 16343701024274854072 19315958 150 17989488537870782166 20105231 36 17385719172435112858 20157964 124 16486982782599971366 20580484 106 18410567397716176474 21033648 29 18058997493730100696 21150785 3 10879994666586319912 21403212 168 18201999924277733774 21781055 127 18115604659895435564 23522609 53 16879377621559433524 23576562 1 13110094552486383417 24771293 8 18187082832854461511 306946 40 18201994388176243645 3383291 50 18261116317949341083 4093350 32 18272933774303657838 4325135 7 11527952248595788506 437795 83 16271649971493744089 44389302 135 17603574211660664226 5219985 9 16587743140265473452 5385378 56 18261672571932670514 54039377 194 15285635478828465030 5470011 282 11386367037508616514 6058803 2 17099768267315944791 636775 72 18200878371263741881 636775 8 11743542303508601813 9962374 69 16733264659663834550 999808 66 13334739028726677465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.6 33.25 2.14 1.32 24.96 0.28 -0.16 9.7 11.85 -6.22 0.46 1.97 0.06 1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1404.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 74 13 151 111 89 128 38 127 12 143 115 116 148 86 112 24 27 130 48 78 56 81 72 1 23 76 131 135 139 2 114 105 19 66 88 42 67 80 46 68 156 108 100 93 107 35 104 54 51 147 109 65 58 157 101 50 137 98 97 87 113 31 90 9 55 133 44 134 122 118 152 26 136 28 94 70 18 142 154 117 22 5 95 141 85 155 102 39 120 69 29 145 4 6 41 45 82 17 15 62 144 119 10 149 150 8 123 103 83 92 125 61 53 7 153 91 60 132 14 59 79 146 77 20 99 36 52 30 124 73 71 96 110 47 84 37 57 49 126 129 43 140 33 64 121 34 21 138 63 40 106 75 16 32 25 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 -0.58 11 -0.23 12 -0.42 13 -0.03 14 0.36 15 0.14 16 0.72 17 -0.02 18 0.08 19 0.12 2 -0.36 20 0.08 21 -0.15 22 0.57 23 0.45 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.08 32 -0.15 33 0.28 34 0.28 37 0.15 38 0.06 4 -0.36 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.36 7 -0.42 8 0.59 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 8 11 12 13 15 rings 6 1 2 18 20 24 25 rings 6 17 28 29 30 31 32 rings 6 18 19 20 21 26 27 rings 6 7 10 13 15 16 23 rings 34 0 0 0 0 0 0 0 1 2