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-1.5462 2.3886 1.6533 1.5033 0.7778 -0.0933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428192C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3405 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17676498207269423247 10280341 67 18128243688287475256 10533779 1 18339066194800909764 10554248 39 17203059482411850414 10622 236 11677173642350730057 10675989 125 18339361864759623706 10693767 8 9222932752290775941 11393246 34 9439412319581003391 1200032 147 18333733538009750418 12821665 9 18342168991266053479 12895837 130 18272649091080536815 12975358 362 18261125023695627733 1361 87 12750947901283918116 13726171 33 18264207079621228568 13878862 14 18193258724689418726 13885169 86 18408325501190129757 13944108 23 18270684148022518424 14216079 64 9079104567325782297 14251764 30 9223231844964527656 14251764 75 18409447012046233674 14565420 104 18113897122105524298 14849402 71 18192992617575548642 14931854 50 17632304492874248600 14951699 99 18333736831569418260 15150948 74 18410285951850448108 15183329 4 15985098583735129547 15198563 99 17481418700862769974 15475509 35 11819575739132326582 15519825 34 15936984049519605177 15803439 3 16630530687068899366 16993089 31 12750943495502229269 17899979 129 18272657822902342062 19053607 189 18342446076406288728 19304671 126 17988934362087446044 19438510 23 18187926222697222394 20058555 10 18411700967780851801 20691028 202 18408326587764062940 208703 8 9655309107429285704 21033648 29 18259991482888373826 21344244 181 11671768386857746437 21585482 111 18335139778405616644 21641784 216 15697715892552471171 23569914 152 8024555100824873291 23569943 247 9007061279735130773 270888 7 18411134775358886234 2748736 6 18411128143539121012 2838139 119 18270112405880619679 3472631 163 18271806791669164535 3504750 166 11314023570352631479 3918712 181 18337102385239159325 406291 66 9367077648919656148 4169191 19 18410854352565300029 474113 269 11241970413031530817 484985 159 10267783830782991330 50009960 94 9799138371042214612 5104073 3 18040149621893498906 5109719 28 18409738356915754489 54583773 228 18341887495262658965 5718773 13 9367356924893567012 57724786 102 18335692850466779266 59682541 52 16630535012290623006 636775 72 18051690242616350408 6697151 62 17032726263752952787 6712543 237 15140675878190844217 6898599 12 18202277039731277415 7970288 3 9223237338523345100 9849439 229 18335136518688715450 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 22.17 4.69 1.26 5.02 0.98 0.01 29.15 0.13 -5.5 -0.34 0.13 0.19 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 6 19 3 4 17 11 2 16 13 12 18 8 15 10 9 7 14 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 6 -0.55 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 28 2 2 0 0 0 0 0 1 6