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Szybki openeye.com 2012.11.26 75.8806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113622296217715673 10670039 82 16415206628588334489 10693767 8 9006763256017078929 11720765 8 17846224290201229806 1200032 147 18260835912640461464 12390115 104 18341899648564384838 12403259 415 18114741517171007311 12596602 18 17530683191222880641 12616971 3 18200580389962314719 12788726 201 17632019658600298624 12892183 10 16081356415309427838 13540713 5 18267563836802165350 1361 87 12175337084375116996 13878862 14 18192690290041174229 13885169 86 18337960081290967477 13944108 23 18198910206167121136 13955234 65 18188205386940083122 14020679 6 17386009541096863104 14251740 57 13046216131443387240 14251751 18 8574444122943819852 14251764 75 18338799017648150784 14344974 204 9149806450790895688 14347332 77 8646774404513685295 14528608 73 18060410322583900663 14840074 17 18060703875389040417 14848178 5 8286200547935575295 14848178 96 18342733005458402978 14951699 99 18260275156677031541 15183329 4 15482676766565621273 15188451 53 12035722137082279197 15338160 23 18117001181207084755 15348495 7 18114184095109625379 15475509 35 16082205187421840666 15510800 12 11098117964789642568 15519825 34 16153999070472744001 15575132 122 17845656933295286993 16760501 71 18334861632175804821 17492 89 9079127661149064306 19377110 9 15068347829893292918 20691028 202 18413390930032559121 21033648 29 18271238434683629376 21033650 10 14405197136145438547 21315764 119 13542473042350109953 21401589 2 18186798118929103971 22061861 79 10735868470324700793 22849339 104 14835538350862817181 23559900 14 17917709050928340814 270888 7 18411698811617267100 2748736 6 18411691101887557953 2838139 119 18411692167060215358 2916195 48 18334013874493157611 29717793 49 9583513209811211019 3178227 256 18189895323595897482 3472631 163 18202282511081080351 350125 39 18335697184035864558 38570 142 18060150837655064074 465052 167 8286195067546827856 5104073 3 18186514414854168298 531348 171 8214139639322332681 5718773 13 9367083137993147540 57724786 102 18335976511238718334 59682541 52 16988577788395162324 633830 44 18202275892616144206 636775 72 17763178443159768032 6697151 62 17249462017168257399 76465 3 9151181964994019746 7808743 9 18264202690121829646 7970288 3 9439135251373256908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.07 18.01 3.26 1.26 9.7 0.56 0.11 -19.23 1.78 -2.95 -0.1 0.39 -0.32 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 8 14 25 6 22 30 20 26 11 17 4 28 18 5 7 15 10 2 21 23 19 31 24 32 29 3 27 9 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 0.3 11 0.3 12 0.33 13 0.57 14 0.3 15 0.3 16 0.54 17 0.28 18 0.28 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.57 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.66 7 -0.66 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 1 7 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 1