69331295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 5 11 6 20 11 5 6 8 7 9 10 14 15 16 17 10 18 19 12 13 21 22 23 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -1.1033 3.173 -1.7653 1.0232 0.1844 2.339 0.6616 0.5114 2.8162 1.9776 -2.0214 -3.3686 -4.4277 0.0146 0.0399 -0.2207 1.3124 3.839 2.3491 4.0416 -3.479 -5.4161 -4.3467 -0.1829 1.5441 -0.1729 0.7116 -0.3741 0.4961 -1.6754 2.1061 -0.8052 -1.8908 -0.0947 0.1109 0.2271 -2.5262 2.4463 2.1714 2.8059 -0.9881 -2.9041 1.2011 0.1652 0.3781 0.1768 0.9026 -0.4121 -1.3415 0.2478 0.5001 -0.162 0.3425 0.4159 -0.3195 -0.067 -0.1499 0.4246 -0.3814 0.5381 -0.5116 1.2279 0.6763 -0.6379 -0.1893 -0.6839 1.5015 0.0398 -1.4616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421E95F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18412262826627521857 11031198 65 18335989739278787893 11206711 2 18119828919097232132 11471102 20 18409446977211695941 12654215 9 18334571326355800428 12932764 1 17632850932619773993 14251717 144 18411697677724918879 14911166 2 18337685148139909310 14993402 34 17846782905593431525 15219456 202 18114472239822191915 15775835 57 18340769337752055133 16945 1 18337401439600804522 17844478 74 17894638019779597701 18186145 218 17895478025151367835 19422 9 18131073701729203059 20201158 50 18260833665539225963 20606313 2 18409448080954948472 20645476 183 17846494885329324271 20645477 70 18412261697362814287 20820808 20 18409167740129230992 22802520 49 17752189605068153445 23402539 116 17022893579755682943 23402655 69 18412259515566608325 25 1 18408886273584251132 2748010 2 18123207933204671114 522135 26 18341047433106500639 528886 8 18412261770039219466 63268167 104 18342179976763436425 77492 1 17703516510519183531 8272917 22 18199475368392332911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 5.9 1.76 0.85 5.78 0.26 0.08 0.29 1.06 -1.6 -0.12 0.26 -0.02 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 521.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 15 6 18 10 11 9 14 5 16 7 13 2 17 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 -0.15 11 0.71 12 -0.14 13 -0.3 14 0.15 18 0.15 19 0.15 2 -0.53 20 0.45 21 0.15 22 0.15 23 0.15 3 -0.57 4 -0.14 5 0.08 6 0.08 7 -0.15 8 0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 9 10 rings 13 0 0 0 0 0 0 0 1 3