60190933 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 16 8 8 8 7 7 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 1 1 1 1 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 3 4 5 15 11 35 8 9 13 8 9 10 26 11 27 13 28 12 14 29 30 16 17 18 31 32 33 34 19 36 20 21 19 37 38 22 39 23 40 24 41 24 42 25 43 44 45 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 8 10 9 26 2 1 8 5 7 11 27 1 1 9 5 7 13 28 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -4.0458 -1.0719 -3.7756 -4.9322 -2.553 -0.922 -0.4886 -1.827 -1.2468 0.1826 -2.0656 1.5475 -1.0666 -0.6098 -4.6058 2.12 2.3886 -0.0374 1.3275 2.5706 3.017 3.3811 3.8276 4.0096 4.8763 0.217 -2.1246 -1.1517 -3.0452 -1.9942 -1.679 -5.6063 -3.9324 -4.6499 -1.2522 3.1822 -0.6551 1.7728 2.0938 2.8846 3.5146 4.3101 5.3537 5.6794 4.2798 -1.0032 -1.5595 -2.3202 -0.8019 -0.2284 0.708 -0.0769 -0.2134 -0.5966 1.3232 -1.4675 1.4559 0.1276 2.4593 0.0241 2.7246 0.2913 3.7282 3.8608 -0.2545 -0.286 -1.3772 -1.4088 -1.9543 -3.1546 -0.8348 0.6495 -1.6829 -1.4486 -2.3739 2.4035 -0.3112 -0.0836 1.06 -2.3713 2.8474 4.6132 4.8487 0.1855 0.126 -1.7934 -1.8508 -3.1539 -3.1767 -4.0668 0.36 -3.1116 0.8919 -0.7642 0.028 2.917 -0.5494 -1.2921 0.6822 -0.4418 -2.098 -0.1869 1.9228 -0.6059 1.6932 -0.0959 -0.0132 -0.5151 -0.2601 1.2576 -1.1166 1.425 -0.9492 0.3216 0.5005 -0.917 -1.898 0.81 -2.5851 -1.4879 -0.7792 1.9762 2.5441 1.3517 -3.6155 0.1028 -0.6365 -0.1878 2.1298 -2.1143 2.42 -1.8169 1.4863 -0.2439 0.4003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.7316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17171810481524593300 11578080 2 17701224093110804617 11640471 11 17698458950310749361 12107183 9 18339373963766814985 12363563 72 18334857178247142082 12422481 6 17914070711158860857 12553582 1 18411974767840772598 12633257 1 18337402586531230355 12788726 201 18044674009219973560 13140716 1 18267580209311949488 13533116 47 18118128189679778467 13583140 156 18048885383899638695 13911987 19 17680738066209418132 14844126 61 17978206289606760714 14866123 147 17975411309251870633 15042514 8 18048881788579865308 15219462 58 17538330401947347617 17349148 13 17917723417740846223 17492 89 18265340693157543579 17818456 19 17917163723235856081 1813 80 18342741797441126246 20505436 4 17554350363630997053 20832881 197 18114185203015580001 21033648 29 16844736309119348371 23419403 2 16122118674500238236 23526113 38 17458631158988116200 23559900 14 18336543927820854363 23598288 3 18193279581556685540 23598291 2 18057604467678188301 23728640 28 17761482596237583250 3380486 145 17914864661454339056 3421961 26 18409167753008871048 394222 165 17841163456040435816 463206 1 18114180826239229834 484985 159 17682111080737690674 621550 5 17458351831547541405 70251023 43 18260835847836208810 7097593 13 18197782304709936477 7970288 3 18336263453398431154 81228 2 18120917426966768972 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 8.21 3.71 2.07 1.21 3.72 0.13 -8.47 -1.51 -2.62 0.46 1.35 -0.89 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 14 12 2 15 6 13 11 9 3 7 8 4 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 13 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.14 3 -0.65 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 16 18 19 rings 6 17 20 21 22 23 24 rings 25 3 3 0 0 0 0 0 1 1