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ncbi.nlm.nih.gov 2009.12.11 00000E6900000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2168 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 12179846095597346175 10066227 49 16844740729205335510 10087517 78 17022897918305954277 10366900 7 17775851207072765267 10591671 39 18131072653614608807 10670039 82 17703515410691376209 10763959 59 18186521033319721244 11089746 13 18114181947156238021 11297750 10 14058658477378007562 11315181 36 18060701702456757537 11524674 6 12967128324545662453 11719270 70 18130500851634143374 11963148 33 17418086620232470823 11991303 11 18059568144075276503 12011746 2 17918274255285041355 12166972 35 17489587891667344305 12236239 1 18407478860035468834 13073987 5 9222964651028408798 13533116 47 16588575414680039592 13540713 5 17557436387658642515 13668630 136 15697993055555666957 13673619 4 14979958068598026417 13685833 64 13255080511074751280 13782708 43 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21424621 283 16660639597599180033 21521721 280 10807926073105505270 21623969 137 10375874090677002164 22224240 67 15213020488071600336 23035841 295 14189575247916391125 23081809 10 18060424577469547643 23522609 53 16987184762011233200 23559900 14 17845360215389537145 23569943 247 14187642220585972196 23576562 1 18266740375258642053 255183 451 18050849919401383798 2838139 119 17894631461639272637 300161 21 16587740936915328779 3004659 81 18342734130697773152 3178227 256 8142080992199817589 328310 630 18113629988567933621 335352 9 18343310267434961854 4073 2 17386011688512056499 4325135 7 18273214201418319157 445580 160 17346313847688845599 59755656 215 17132116831592131902 59755656 520 18334008415321537167 6328613 192 18186523232511353005 7226269 152 14851603276511790709 999808 66 12895068548854011589 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.19 21.83 1.47 1.3 1.59 0.13 0.15 -2.2 -10.38 0.27 -0.18 0.22 -0.2 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.375 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 56 64 37 26 24 61 27 60 66 23 38 17 32 44 53 19 2 49 65 39 40 47 25 52 48 63 43 13 22 33 7 31 20 14 34 35 21 12 16 29 46 42 50 18 45 28 11 58 9 3 41 1 54 36 51 10 15 8 57 4 55 59 5 62 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.68 10 0.14 11 0.42 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.45 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 13 15 16 19 20 23 rings 6 14 17 18 21 22 24 rings 6 3 4 5 6 7 8 rings 24 2 0 2 0 0 0 0 1 2