46312078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 6 5 13 15 5 6 7 8 9 10 16 12 17 11 18 11 19 20 14 21 14 15 22 1 1 2 3 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 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 -0.9671 1.0667 3.9934 -1.2022 0.1936 -1.7354 -2.0149 0.569 -3.0813 -3.3608 -3.8941 1.928 2.3791 2.8568 3.2691 -1.6182 -0.1586 -3.4962 -3.9934 -4.9419 2.2626 3.9193 1.5313 0.3841 2.0008 -0.2418 -0.595 0.8224 -0.9688 -1.8532 1.1597 -0.6314 0.4328 -2.1239 0.0842 -1.1422 1.1409 -1.7984 -2.6157 1.9885 -1.1965 0.6957 -3.0978 -1.345 -1.4897 0.2602 0.7771 0.0776 -0.0664 -0.6494 0.9474 -0.509 -0.5066 1.0903 0.3633 -0.6235 0.1362 -0.2967 0.4894 1.5281 -0.7681 -1.0727 1.7686 0.4747 -0.968 -0.3835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C2AA8E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.5058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18337107856747289469 107287 299 18342182154480679862 11031198 65 18202845452518419564 11132069 177 18113901576292064549 11471102 20 18272370824154342878 13214271 11 18261670471550516797 13296908 3 18041289789718036851 13296909 8 15575255645502781628 13583140 156 17314762244627111160 14026960 21 18263364857465843844 14289901 80 18131628959369771739 15219456 202 18409450262851153867 15309172 13 18272089430586786578 15342168 16 18270685392829921512 15375358 24 18187640297939246085 15775835 57 18060416949560117820 16945 1 18262809582618707743 17844478 74 18262246521059238813 18175812 5 18408327661605925183 18186145 218 17917719023751821616 18380122 1 18333733519854051807 19026448 5 17489585624330312247 19049666 15 18045781178441992479 19422 9 16845573089123770311 19786989 88 17989489606188978390 20201158 50 18266182733984933639 20279233 1 18334016064557408315 204376 136 18200028585664810592 20528008 55 18334859390165725543 20645476 183 15482668000558514933 20645477 70 18129940066254042447 20715346 28 18334863796464606623 21524375 3 18199460146843561050 21639500 275 18060408119144339000 22096605 113 18271798012734411935 22854114 111 18343302552655618602 22854114 59 18341897415355074729 23175994 123 17982739571552705798 23402539 116 18042113418664655819 23532345 42 17894639179367857623 23557571 272 17895203172971971421 23559900 14 17822860762378344030 25 1 17989207088015080712 2748010 2 18334017146646450623 449060 50 18341900714100974121 474 4 16628811067740971752 495365 180 18127954344127921441 5104073 3 18336834108743688971 5902787 121 16661789828115479051 6049 1 18263092019478013366 633830 44 17489323970010637105 7364860 26 18272373023467891726 77492 1 16486970653069105259 81228 2 17532384067054870021 8272917 22 17487912115998485647 90316 7 16950272984314735213 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.46 6.71 1.94 1.01 0.14 0.14 -0.05 -2.42 1.5 -1.67 -0.19 0.4 -0.13 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 637.552 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.6 Conformer RMSD 7 2010.07.16 0.4 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.38 14 -0.15 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 0.19 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 5 8 12 13 14 rings 6 4 6 7 9 10 11 rings 15 0 0 0 0 0 0 0 1 1