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2009.12.11 0189C5F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13182753584428647593 10258705 36 17826524542141147387 10319688 140 18265054811491892980 10693767 8 18338229470371742243 10740516 88 17679036030879268315 117089 54 18409174281465234282 11761917 116 18338805503697965574 11761917 87 18261968435508635963 12661589 4 18335696114736863978 13165053 103 18130495350624173239 13248334 5 18122627424792999860 13533116 47 18196091273334126313 1361 87 17458922512231073520 13782708 43 17968931028795051005 13911852 28 18410854373602176013 14251764 75 9655575214680403356 14359421 15 17676763197629409778 14428016 167 18411981347261606467 14565420 104 10880004552894920725 15152005 1 18340487777262270430 15152005 304 18338811060341881662 15467298 65 17694493050445427327 15510800 12 18261111885394976346 155225 6 9727628415019586726 15684393 108 18260272983755877182 16067689 68 17702114581317052123 16728300 4 18273214205813740717 17492 89 18410010997356500108 19053607 189 7997675460435287518 19301676 85 18335420218532930011 19301679 30 18342181041899566468 19303781 99 18337376155497936342 1979834 28 17274837881715515309 19841028 212 18409445886390580674 20028762 73 18201159965849917271 20165401 70 18270960249478645031 2026 5 18338795736937475007 20771845 140 16558481889118672951 208703 8 18409161091583420002 20982279 24 17749966569922360531 21095086 4 18342179908809331230 21130935 74 18270119145111471257 21344244 181 18114183089765635547 21585483 132 18187357684891973130 21682296 61 18409168831420143721 22002106 203 18411689981613679290 229767 8 18198629818112802070 2303208 19 17459746124688899361 23522609 53 18050886361254884985 23559900 14 17533775168877180705 23569914 2 13612298507825340771 23569943 247 18339083687975580995 270888 7 9295281738537738844 27425 322 10737281350929748952 3383291 50 18335697299583653635 3472631 163 7853580114317658841 34797466 226 16082206488781184389 3504750 166 18202565077844763841 3918712 181 8790888466970954598 393628 194 9727046756210094082 406291 66 18411136909705106862 474113 269 18342730845981442543 4756326 101 15359119277335434164 5104073 3 17847064376249457728 5109719 28 9295291681487035471 56633871 153 18272365395041335599 5718773 13 18410292497564242678 6327066 14 9079110055793119032 636783 213 17987509476401649855 6712543 237 15841552972525798071 70251023 43 18408324397969493624 7970288 3 18409728461137089266 9555976 147 17488477303693477961 9849439 229 9871747996915668676 9962374 69 18125431162669043749 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.82 25.04 5.42 1.17 12.82 0.25 0.12 38.36 0.84 -7.91 -0.28 0.53 0.36 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1247.701 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 13 10 4 14 6 16 12 20 19 17 5 9 7 22 18 21 11 23 2 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.24 10 0.37 11 0.37 12 0.37 13 0.1 14 0.64 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.77 21 -0.15 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.17 3 -0.36 30 0.91 39 0.15 4 -0.9 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 5 -0.9 6 -0.84 7 -0.79 8 -0.66 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 4 5 30 anion 5 1 8 14 17 20 rings 6 13 15 16 18 19 21 rings 6 23 24 25 26 27 28 rings 6 6 7 9 10 11 12 rings 30 0 0 0 1 1 0 0 1 1