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009641FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.0789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.917 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15864070967021667363 10391435 84 18342734161406206890 10580692 12 18411136978308272801 106641 1 11239993455994988788 10674148 151 18113898264529459928 10835480 77 18339355383211368793 11135609 187 18121784087074740616 11135926 11 18409439284947076359 11211813 89 18411136922220243741 11315181 36 18131637802776025635 11408170 108 16630256813435372079 11672396 167 18265334998875285046 117089 54 17913220763339656398 11719270 70 18060137635100241630 12592606 108 18343299301719167511 13073987 5 8358273543763403382 13811026 1 18410009966247006514 14068700 675 16486970713562671057 14117953 113 18273216378439263367 14294032 229 17169263746322691357 14400156 413 18130217263908609232 15064981 113 17274814702779442461 15131766 46 15049446207452845624 15142383 8 18412822490820386860 15183329 4 18410854352585872761 15276724 80 18188203200727441037 15361156 5 18261678180890407783 15419008 47 18040429992762979804 15439362 3 18121218955056549064 16087824 20 18337671894304103965 16090146 7 16443643315113607112 16628084 112 17751067020997668459 18335252 98 8934997084073440309 18603816 31 17131539614115945919 19841028 212 17895189945106567098 20028762 73 18202003235993464070 20105231 36 18040159522151396563 20511986 3 18131060584946638451 21033650 10 17022897922142036997 21150785 3 14634870864111413666 21267235 1 18411986866679002020 21365058 27 15068340116617320393 21792934 111 18273205396893962312 22224240 67 11167941355130808572 23522609 53 18052856691299105888 23559900 14 18200868604016759849 23576562 1 18190450740503015069 24771293 8 18124581236202862464 249057 3 18409448094319937429 3004659 81 18260828215694978760 335352 9 18411697691026357679 3633792 109 18343303643292488449 4017518 198 17275387599033343543 4073 2 17968943131306250106 4098825 35 17822291305733806421 4144715 1 17898014770497054345 4325135 7 18202567276530370438 439807 62 18336265661738679446 504579 68 18337124440259708628 58083652 198 16415477185842750474 59682541 35 8790877480370004997 59755656 215 18333730200129545262 6009941 240 18114185246297906515 6086070 43 17203038707934036123 6328613 192 18412263961016320521 6371380 46 18335134315565314491 6691757 9 16128381506413933991 9831232 110 18272661147165104438 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.13 24.76 2.61 1.14 6.26 0.23 -0.29 -0.21 5.76 1.1 0.26 0.35 -0.27 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 3 11 6 10 13 7 14 5 9 12 8 15 2 16 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.14 11 0.06 17 0.3 2 -0.57 21 -0.29 22 0.57 23 -0.14 24 0.62 25 0.44 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.73 5 -0.73 58 0.15 59 0.37 60 0.15 61 0.37 68 0.15 69 0.15 70 0.15 71 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 25 26 27 hydrophobe 5 6 7 11 14 16 rings 6 28 29 30 31 32 33 rings 6 4 10 17 21 23 24 rings 6 6 7 8 9 12 13 rings 6 8 9 10 15 17 18 rings 34 7 7 0 0 0 0 0 1 4