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-1.3785 -0.8615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A4CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14707208855068032204 10554248 39 18127960928508232071 10674148 151 18333737910423633542 10693767 8 13614246936444338020 10906281 52 17894925048138570198 11456790 92 17821723945160838920 11578080 2 17916595228210259789 11646440 116 16298385768932177404 12011746 2 16128664084869606730 12035758 1 15140681388396163017 12236239 1 18259980496166475098 12788726 201 18260537923082389868 13690498 29 16916492788139374319 13914758 101 18343868805729060346 14251764 18 17821729476719395823 14394314 77 17894911811266415237 14415361 349 11671791498557599396 14849402 71 17677339440627814029 14856354 85 18270119153876089799 15082195 135 17775575238634777808 15183329 4 15984824809745504891 15238133 3 18409161121553161456 1577012 14 18333165068063342019 15840311 113 17969222240362472925 16728433 281 17846227596292983089 16994733 274 18411134744719434025 17913733 40 16443346451495577689 17980427 23 18186805798731185925 18222031 100 13614522939600823822 20105231 36 15502374505314974298 20511986 3 17703784821421502342 21033648 29 17988349451343455850 21130935 74 17894346692048223330 21267235 1 15936401214094520962 21424621 283 18409450271757554403 21521239 73 13686291374849367685 21623969 137 14996284708227089417 21756936 100 18260268568983053283 21781055 127 17822301172144259892 21792961 116 16917075464276237703 21859007 373 17274246271640324824 22122407 14 18188504573887077593 2215653 11 15339121251435685874 22393880 68 16200142231531270279 23559900 14 15338835417246940266 23569914 152 15190529732733686085 23576562 1 16343123853252705585 2838139 119 18337393845808669701 3004659 81 15985104145612581634 3178227 256 15574718001966380964 335352 9 14907907118906244046 3633792 109 17917440774591294070 3882209 13 15692961466228041439 392239 28 16298389084704678829 397830 11 12396591774835202495 4093350 32 18334856104964449226 4098825 35 18343304730420400238 4340502 62 15574713599445281834 465052 167 11963392951177765798 5104073 3 15430580758895934381 5385378 56 17385721361786882394 59755656 215 16128380371776974530 999808 66 13334734630875377537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 18.81 2.3 1.97 6.9 1.04 -0.33 15.97 0.1 3.63 0.03 -0.53 -0.28 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.802 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 13 0.14 16 -0.28 18 -0.29 2 -0.68 20 0.14 21 0.28 23 0.28 50 0.15 65 0.4 66 0.4 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 22 23 rings 29 9 8 1 0 0 0 0 1 1