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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034EB50600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.6805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10663809785339004900 10369192 42 10665232548778994153 10391435 84 18409442601499903656 10622 236 17270299226929338527 10693767 8 17552903437153907215 11297010 23 18268413678360590237 11456790 92 18201172018108009465 11524674 6 17703787011511763479 11828532 37 18117287054088394859 11991303 11 13551483574515642192 12202916 173 18272649008991381527 12643181 29 18334573529900857250 12645989 146 18342457101271034143 12760667 363 18342738490126696404 13402501 40 18412265025761872142 13811026 1 18412258458883210738 14117953 113 18187079512781627357 14394314 77 18337958865910044993 14420673 8 18408608067404654987 14866123 147 18269564857775250921 14931854 50 18114170943814275887 15001296 14 18113893888606560346 15183329 4 18333168358451967930 15230672 131 18115298969450121555 15351339 4 18115017507664814170 15352257 5 18411702071893122726 15781502 589 18196932167917718222 15927050 60 17907296555495824949 17492 89 18049443944154130603 17627616 140 17969498204300784978 20721686 56 18409731798042342010 21130935 74 18201437016698972553 21267235 1 18335143115831938969 21279426 13 18408602556761173662 23522609 53 18124067647934566536 23559900 14 18340199799614999809 23569917 315 18336833113129790843 3004659 81 18186801370831107416 3103668 31 18116709621447522077 32027 91 18341327885385623136 335352 9 18410011026972423829 3383291 50 18335699481205597747 4073 2 18189617314414753224 437815 12 18413107260126768692 5265222 85 18040724692164903820 559249 180 18410854365602604429 5718773 13 18341609365010514711 59755656 215 18336828581152615094 6138700 20 18409448081545974087 636775 8 18199759060062714462 6371380 46 18410004421518755841 6437827 68 18409169913488210150 999808 66 18041011656441881609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.78 20.45 4.5 0.88 20.72 0.45 0.09 -12.33 -4.36 -0.39 0.88 -0.26 -0.34 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.5 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 18 50 34 33 57 41 55 35 4 37 46 42 38 20 48 32 36 45 39 44 59 47 29 2 60 5 30 14 31 49 24 21 40 28 19 52 13 54 8 51 23 56 10 43 25 53 15 58 16 26 27 6 22 12 9 17 11 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.18 11 -0.09 12 0.18 13 -0.14 14 0.1 16 0.18 17 0.81 18 -0.05 19 0.71 2 -0.08 20 -0.18 21 -0.15 22 0.1 23 0.18 24 0.28 25 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 33 0.37 4 -0.57 40 0.15 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.28 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 15 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 13 14 rings 5 2 18 20 21 22 rings 5 6 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 40