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-0.8266 -1.7275 -2.4905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0098E49000000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.1471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967811695550799912 10090160 65 18341611486740176371 10411042 1 17834394519543587870 10693767 8 17915744180879141982 10763959 59 17967809448977183277 1100329 8 18411979183241290906 11045977 3 17967819349034497163 11421498 54 17488751069098215099 11578080 2 17415829448147037352 11796584 16 13039184792948431797 12236239 1 17561081384668615377 12403259 415 18113615672977446117 12730499 353 18334019397283147266 12788726 201 17489042503803827144 12838862 33 18339345441010710704 13140716 1 18338229492505747626 13533116 47 17775006752657895842 13583140 156 17241307127806686490 13785724 45 17764596421515513970 13836976 161 18413107256000437886 14341114 176 18333737913642850153 14464042 87 17846787277733463600 14790565 3 18341896324565315111 15183329 4 18343581841394008845 15196674 1 18339360872268828018 15475509 35 16660634125741774248 17844677 252 18408890603423391145 20028762 73 18130782326636981262 20157964 124 18410289207724717685 20612939 158 18412259532556612333 21033648 144 18334568088045385837 21033648 29 17385711500710769101 21033650 10 16414104956803258464 21054139 6 18131056157025488223 21197605 99 18265345073945246227 21236236 1 18341049739705028783 21267235 1 18338524037031178850 21623969 137 18409741655535293723 21792961 116 18042125367685614494 221357 26 18335977584690730124 23081809 10 17703791423055072953 23558518 356 17828762086593379082 23559900 14 18409727395874605712 255183 451 17770504127677729990 3178227 256 18336273366329760218 335352 9 18411699886081777966 350125 39 18410015424908190704 397830 11 17677063467936271441 4340502 62 18341620321118567619 465052 167 18186805742765060194 474 4 18413389825903820835 5104073 3 18336824311891742074 59755656 215 18188206507371957559 8272917 22 18343026553714913094 9999458 23 18259423027176729982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 15.32 2.89 1.05 20 1.02 0.08 -5.7 0.75 -3.45 -0.48 2.3 -0.04 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 18 25 12 15 9 22 17 8 19 21 14 31 4 30 20 27 3 24 6 10 11 26 5 29 16 13 2 23 28 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 0.57 17 -0.3 18 -0.15 19 0.3 2 -0.81 20 -0.15 21 -0.15 3 0.03 32 0.15 36 0.15 37 0.15 38 0.27 4 -0.73 40 0.37 41 0.15 42 0.15 5 0.41 6 -0.17 7 0.18 8 0.2 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 24 hydrophobe 1 25 hydrophobe 1 3 cation 1 3 donor 1 4 donor 5 3 10 12 14 17 rings 6 11 12 14 18 20 21 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings 25 2 2 0 0 0 0 0 1 2