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0.7359 -1.1302 -0.2924 0.2013 1.2872 2.2964 1.8867 3.1144 -1.2243 2.4598 -1.5798 2.0794 0.062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396686600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17917719027804390797 10721379 63 16557922109014685542 11135609 201 18340481266185859744 11445158 3 17313948648866729484 1200032 147 17346049873964965235 12390115 104 18410292558079056174 12422481 6 17168143429672255454 12760667 363 9727642717376447576 12895836 83 17131828794163562828 12895837 130 17630318865232666176 13583140 156 17975409123218940709 13690498 29 13182155458213726653 13782708 43 15719662157680561232 13828863 39 18343302552629231813 14114211 68 15410343148344237087 15131766 46 18272358751044238633 15183329 4 14692577606740659424 15219462 58 17977698353351019747 15297060 5 18340764949440418248 15320295 40 15647330901211329667 15324884 4 17025710356932567871 15419009 47 8430054044145235651 15575132 122 17489312940709325161 16126227 98 18265621060212020264 17349148 13 16443932478271486279 17913733 40 18335983086569735858 18393751 57 18113902692667115842 19319366 153 18271236141419467730 21033648 29 17531528655397759261 21756936 100 18201715197894592506 23398203 216 18051126188244540752 23536364 44 11311789323273927843 23559900 14 17025719144303675726 2838139 119 17846771915220611672 38570 142 15410624666059571935 392239 28 17675928698415839217 4173938 77 18200591535587720928 437795 70 11527954430370870043 437815 12 10231755582939008314 444735 79 18114750437960609979 50009960 94 16373567192070043835 5104073 3 17896035434328173337 56638632 10 18338796818214029664 57527293 21 17845096161010869507 59755656 520 18342174488444383738 6691757 9 18265591334996007394 7399639 24 18041561330234873375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.55 15.67 3.6 2.53 15.25 2.82 1.6 -16.02 -8.25 2.2 -0.68 -2.83 0.05 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 30 24 6 38 34 12 22 25 31 42 39 2 15 13 3 20 36 7 28 10 40 27 41 44 14 23 4 52 21 33 18 47 11 8 35 9 32 50 29 26 51 48 45 5 17 43 19 16 46 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 48 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.18 26 -0.15 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 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 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings 32 3 3 0 1 1 0 0 1 1