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-0.0208 0.0475 2.2228 2.0767 1.8456 -1.9306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967811673948849707 10498660 4 18336540530185315869 10759866 29 17895193243049774360 10967382 1 18411696599455785128 11132069 177 18341043099273548080 11471102 20 18411979187182472788 12011746 2 18408881832872871589 12236239 1 17967247577466130378 12403259 226 18341885351209035217 12403259 415 18271799134232774177 12553582 1 18341903982518325792 12788726 201 18194116313794890569 13140716 1 17834395996367896009 13221675 6 18408039636745870946 13224815 77 18060697290607446514 14790565 3 17908430151778873081 15099037 51 18411415086183091093 15163728 17 16010971127845882503 15196674 1 18411696573686130773 15309172 13 18343589542386408547 15375358 24 18411415116079154418 15536298 74 18271802462489517576 15788980 27 18409168788233204226 15848702 151 17489317364540729870 1601671 61 18410010996686080340 16752209 62 18339071606010400537 16945 1 18265898144935036656 17349148 13 17489871548439610607 17804303 29 18413670223017871941 1813 80 13758357786576253216 18186145 218 18059863873984572826 19591789 44 18339075986808587486 19862831 5 18335420153569330064 200 152 17917706916212620917 20645477 70 18338791324887002516 20871999 31 18408606954554483662 21029758 11 18343579642360262185 21267235 1 18412269436461176438 21637258 2 15912772679217142934 221357 26 18412820292266642861 221490 88 18265055910443441979 23175994 123 17132119039078571824 23402539 116 18342450409774744478 23493267 7 18040719155809433203 23559900 14 18272923951444030256 2748010 2 18409722971894786225 2871803 45 18333726922853006188 296302 2 14996284725322419344 3004659 81 18261111812760469814 335352 9 18267582407764960500 34934 24 18410848885044934616 350125 39 18411421688028333985 4214541 1 18411979139806126221 4280585 95 17406279833057341078 4340502 62 16298394517627455249 474 4 17240772830207734212 4921388 177 16226341390445056059 4990 188 18202284688887936052 5104073 3 18411134718907055905 633830 44 17530686519917239582 69090 78 18343578564244278151 7364860 26 18199743811947826152 74978 22 18340763840304776699 9709674 26 18337668745358923899 9981440 41 17325488203963626040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 9.17 2.1 1.12 0.31 0.43 0.31 -0.68 -2.44 -0.2 0 0.24 -0.21 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings 21 7 7 0 0 0 0 0 1 2