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2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361ED4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.7137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17022900146765784481 10066227 49 12966860013517139036 10369192 42 18411133628586684245 106641 1 13334740137329094142 10669705 176 18202284714420713719 10670039 82 15913331260967414715 10674148 151 12103847856935317199 10753850 27 9583522018715178234 10904742 90 18408321094864959458 11315181 36 18040152921303191673 11386260 185 16702018725678860088 12522641 24 17676764255130257298 12664476 115 17894909638539899276 13540713 4 13769300040613533098 13540713 5 13986384463621370131 13668630 136 12103851150631543888 13685833 64 8286199461261506683 14178184 131 8141782994674986137 14251757 52 18260828211605941456 14251764 18 17967248710804798453 14428016 204 18113340820776723172 1454969 45 18411981347303590209 14617042 71 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24771293 8 18260548897166845837 249057 3 15913322520250056588 2835820 33 18114467868579804027 3103668 31 17272554286897839423 3178227 256 11674882186465007968 335352 9 17989489637107986282 3383291 50 8646766707595317437 3627633 1 17691402336013034662 3711267 37 18188223078005515556 4073 2 18334577928459766755 4169191 19 18410293576023241649 437795 83 18200312118232458961 5104073 3 14202269109907127737 5219985 9 7925911478256101926 5283156 175 10952056654027690578 5758199 1 17095522893964632739 59682541 35 16370730335610482241 59682541 52 16702306741948147334 6126387 218 11241963781470371039 636775 72 17895752895234165405 6438161 24 11024105447598397280 9689198 14 18186524315175096104 9953998 17 15864073195328959225 9962374 69 12180140812496294491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 30.44 2.14 1.1 3.22 0.13 -0.03 -20.58 6.99 0.17 0.66 0.38 0.08 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.435 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 8 54 12 9 22 14 31 40 38 28 13 20 39 33 15 44 45 56 18 34 3 47 16 55 7 6 46 27 32 48 5 25 2 21 57 58 30 10 26 4 36 29 35 51 23 50 49 37 52 41 42 11 19 43 53 17 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.27 12 0.14 13 0.57 14 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.17 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.73 37 0.37 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 52 0.15 6 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 14 16 17 19 20 22 rings 6 2 5 6 7 8 9 rings 6 4 18 21 23 24 25 rings 25 1 0 1 0 0 0 0 1 5