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2012.11.26 130.3016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124316004486022694 10165383 225 11602817987701211413 10299344 5 18260548922630401590 10411042 1 18268429226163091779 10595046 47 18335423457111252784 106641 1 11887949973912767261 11135926 11 18408882911168560831 11315181 36 18409451392849669409 11524674 6 16415478268158632815 11646440 116 16773800303357939202 11719270 70 18343017766613252502 11963148 33 18412538825838714838 12166972 35 17968379038796972388 12236239 1 18259705597053486044 12643181 29 18412261749139616687 13288520 33 18413389843669128933 13631057 29 18412261740069504435 13673619 4 17989207079087588353 14068700 675 18410294730779139813 14251764 18 18259987064052074768 14251764 46 18410855447243259919 15183329 4 18334576837083548018 15198563 99 14996556236846118358 15419008 47 17346311584151488096 1577012 14 18187929435496244064 16087824 20 18339923694349982001 17686467 74 18337106873843662440 18608769 82 18272369801984060838 18681886 176 18411414046954070888 18927931 339 18201719566092448287 19427546 20 18335984182182476813 20721686 56 18202005400314142127 21033648 29 12974179552939044348 21130935 74 18341329978168852562 21150785 3 18186241736766349668 21267235 1 18411422851515760075 21315759 40 18040437677255140630 21315763 28 18410857660206627660 22224240 67 15698277815812957718 23035841 295 18412263934523349378 23081809 10 18041005012438963628 23522609 53 18120123691098681452 23559900 14 18339917242533241025 23569917 315 18336553742486881170 249057 25 18187378618636199404 3004659 81 18260260880437724865 335352 9 18411694384476682549 34797466 226 17418378004705852300 350125 39 18411699885106221264 397830 11 16557887074718804226 4017518 198 16988840580011175351 4073 2 17822296828740119442 4098825 35 17241037717630396565 4325135 7 18335421253576765310 44389302 135 18338227156540515594 5104073 3 18202003269577372553 5283156 175 18335139774067638844 54039377 194 18187935027771004163 559249 180 18410291432903223567 58902169 19 17385729135646098222 59521270 166 18335417912250802701 59682541 35 17917988400280484898 59755656 215 18202284684345386870 59755656 520 17167860885512627451 636775 8 18337963375784162702 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.47 25.09 2.28 0.85 26.93 0.03 0.09 9.6 3.4 -4.34 -0.52 0.19 -0.01 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 36 15 17 30 5 28 14 35 31 18 7 25 12 20 19 33 3 37 9 24 21 26 11 22 10 4 29 32 23 34 13 6 8 27 16 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.37 14 0.72 15 0.41 16 0.31 17 -0.15 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.16 26 0.18 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 9 donor 3 5 8 15 cation 4 4 6 7 14 cation 6 16 18 20 21 23 24 rings 6 4 5 10 11 12 13 rings 6 6 7 14 16 18 19 rings 6 8 15 17 22 25 26 rings 28 0 0 0 0 0 0 0 1 3