9307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 15 15 15 11 15 13 24 14 25 14 7 22 23 7 8 16 17 14 18 9 10 11 19 12 20 13 13 21 26 27 28 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 7 5 6 14 18 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 24 25 26 27 28 2.5364 3.86 -1.8444 -3.5684 -3.8599 -1.5918 -2.5339 -0.1316 0.5323 0.5132 1.8799 1.8608 2.5442 -2.7175 2.5208 -1.7895 -1.7792 -2.1784 0.0187 -0.0112 2.3659 -3.795 -4.2013 4.1499 -1.9768 2.9929 1.4943 3.0873 -1.5448 0.5504 -1.5535 -1.5213 1.1683 1.0576 0.585 0.9185 -0.2593 1.9716 -0.3878 1.8432 0.6635 -0.9229 -2.5686 0.5115 2.1145 0.8924 -1.079 2.8929 2.6698 2.1849 0.9521 1.3737 -2.5255 -2.2178 -2.8909 -3.4231 0.7137 -0.5456 -1.1183 0.3556 -0.1055 0.8212 -0.2971 0.4568 0.7569 -0.1703 0.4202 -0.5067 -0.2116 -0.2903 -0.2791 1.7539 1.0578 -1.2874 1.2521 -0.4067 -0.9993 -0.149 0.831 -0.9747 -1.1176 -1.2022 -0.4811 0.1008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000245B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339927137932103991 10922523 26 18261949665815470173 116883 192 18051129194567926540 12932764 1 17988639765600296705 14576447 43 18339076102667118599 15375462 189 18271813487807515339 15442244 35 18266741281501801257 15757776 16 18334009519132516864 15775835 57 18333734615260856765 16945 1 18265607873875885729 18186145 218 17386001741462250067 18619055 16 18340199704966859297 19422 9 18409450280437153075 20645476 183 18412546530887633231 20645477 70 18335698304547419175 23402539 116 18186796972779256624 23402655 69 18260548900718066205 23463225 33 18341048515032220279 23552423 10 18338514269663656941 23559900 14 18060416924555555976 23598291 2 18337957770729924433 2871803 45 18193550301735099359 3312278 4 18413110575846744169 34934 24 18409443661586991032 58051976 100 18409451405829633853 7364860 26 18341889714626646416 90525 40 18272934925317222855 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 280.23 6.08 2.34 0.86 2.31 0.82 0.01 1.32 -0.68 -0.89 -0.29 0.02 0.07 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 578.301 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 13 28 5 4 31 25 19 14 27 15 22 23 29 10 2 21 24 6 12 33 11 34 32 3 20 8 17 16 30 9 7 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.66 15 0.28 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.36 23 0.36 24 0.45 25 0.5 3 -0.65 4 -0.57 5 -0.99 6 0.14 7 0.33 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 14 anion 6 8 9 10 11 12 13 rings 15 1 1 0 0 0 0 0 1 3