4789380 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 10 12 25 29 8 10 31 7 9 7 11 12 10 9 15 16 13 30 14 17 18 21 22 19 32 20 33 23 34 24 35 20 36 37 26 38 27 39 25 40 25 41 28 42 28 43 44 45 46 47 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 6 7 12 11 13 30 3 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 0.275 1.9791 -5.7647 0.1794 0.4224 0.5203 0.4092 0.193 0.3147 0.2818 -0.6428 1.8651 -1.9861 3.0726 0.0861 0.3281 -2.5481 -2.6698 0.1007 0.2216 3.6266 3.6112 -3.8229 -3.9445 -4.5211 4.7634 4.7481 5.3241 -6.4225 -0.64 0.0907 -0.0084 0.4216 -2.0144 -2.2334 0.018 0.233 3.1944 3.168 -4.2667 -4.4308 5.2116 5.1846 6.2091 -5.8785 -7.3986 -6.6116 -0.7473 -3.5096 -0.0686 1.4748 0.6192 -1.6973 -0.2592 2.4226 1.9813 0.1242 -2.336 -2.3214 -1.7408 -1.4839 3.7821 2.9291 -1.2221 -1.708 4.7164 4.2908 -0.8517 -1.3582 -0.658 -1.1438 -0.6188 -0.0629 -0.5696 0.0781 -0.0612 -3.3939 1.7974 4.1212 2.6122 -1.2463 -2.1177 5.7759 5.0194 -0.9571 -1.8605 -0.2503 -1.1468 0.4419 -0.4595 0.6925 0.5449 0.413 -1.0778 -2.3789 0.6548 0.2508 -1.7686 0.8932 0.2465 -0.0612 -0.741 0.5776 -1.5211 0.4528 0.3719 0.3999 0.1847 -1.0411 1.606 1.557 -0.8065 -0.0073 1.315 1.2809 -1.0812 1.5065 -0.8569 0.2996 1.1045 -1.2577 -0.1648 -1.0155 0.707 -2.7277 -2.0691 2.6418 2.5035 -1.7137 -0.2312 2.1205 2.2718 -1.9361 2.4107 -1.8264 1.9554 -2.2461 -0.3023 -1.7479 -0.87 -1.3765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049148400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339068277595570226 10165383 225 17107111931827373161 10930396 42 18194937804363903832 11582403 64 15548250806822923312 11646440 116 18337123305992612459 12156800 1 17611710493751473233 12166972 35 18130504228131818619 12516196 113 18411700993234098923 12788726 201 18335424522025706864 13004483 165 18266169539840138931 13132413 78 18410584976078328107 13134695 92 18409725145559733743 133893 2 17615380977091865606 13911987 19 18188507855532021326 14068700 675 18131060542149966169 14081887 123 18266457603370209800 14170010 4 18411697716806899115 14955137 171 18193863602119163546 15131766 46 16054880318164484890 15210252 30 18260832626610781932 15439362 3 18123467443450150617 1601671 61 18335420175002436322 17138139 8 17113490903213502037 17980427 23 17632589261921992209 20600515 1 18268451168528528062 20642791 239 17679611044893968572 21033648 29 17846491526580866867 21641784 216 18189069615721252356 21860390 5 18271806890437035829 23558518 356 17758113696541477042 23559900 14 18335978787856111667 283562 15 18336551504327923562 3493558 16 17603592885044278421 35225 105 17766567850026377024 465052 167 12175619602786085382 469060 322 18335146354295588744 6443956 14 18339642355672118600 70251023 43 18050286972777721819 81228 2 17971766475355682634 9981440 41 17192009330702617778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 9.64 4.68 1.66 6.55 7.12 0.28 -5.35 0.7 -1.21 -0.87 -0.03 0.3 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 12 8 6 9 16 5 13 3 17 11 10 4 2 15 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.57 10 0.63 11 -0.18 12 0.47 13 0.03 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 13 17 18 23 24 25 rings 6 14 21 22 26 27 28 rings 6 4 5 7 8 9 10 rings 6 8 9 15 16 19 20 rings 29 0 0 0 1 0 1 0 1 2