5468522 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 8 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 43 3 5 6 7 4 20 21 8 22 23 24 25 26 9 27 11 28 10 29 12 30 13 14 31 32 15 16 33 34 35 36 37 38 17 39 18 40 19 41 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 3 6 5 7 2 1 6 2 27 9 30 12 2 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 5.7507 -1.389 -2.5391 -2.5057 -1.4632 -0.0611 -1.5188 -3.6936 0.9754 -3.8099 -2.4733 2.2297 -5.0286 -2.6766 2.2504 3.3668 3.439 4.5554 4.5915 -2.5312 -3.5053 -2.5499 -1.5703 -2.4493 -1.2849 -0.7203 0.0035 -0.7327 -4.5496 0.9296 -2.4329 -3.3035 -5.8214 -5.4286 -4.7798 -2.3124 -3.029 -1.8198 1.3749 3.3551 3.453 5.4501 5.5938 -1.6598 1.8542 0.8011 -0.325 2.5482 1.1413 2.973 -1.2354 1.015 -2.3028 3.1405 0.3121 -3.1751 -2.6988 -0.6068 0.583 -1.2721 -0.0824 -1.0101 0.352 1.3179 0.0897 -0.8914 3.0016 1.8563 3.3511 0.7197 3.7287 -0.9779 1.4539 3.9917 2.4555 -2.8453 -3.1499 -4.2105 -3.6949 -2.7388 -2.0223 -0.8653 1.3039 -1.9971 0.1261 -2.2629 0.5402 -0.0818 0.0231 -1.0232 -1.4617 0.1783 0.9559 -0.87 -0.6676 -0.0574 1.8803 -0.3496 0.0496 0.8506 0.6874 -1.0944 0.9877 -0.7943 0.2469 1.0266 -0.0711 -2.0361 -0.9755 -1.6211 -2.2912 -1.5513 1.1798 0.9319 -1.492 -1.6597 2.5523 1.9983 -0.6298 1.0683 -0.2041 0.5771 1.8874 0.8367 1.2741 -1.9076 1.7973 -1.3747 1.2869 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053716A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.7881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.53 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410572842880671742 11045515 52 17675919915376511861 11552529 35 18341892944341546896 12363563 72 18271245044633295847 12549972 3 16555959420007076916 12760667 363 18412820296582852215 12788726 201 18340780320099670075 12824470 246 18335419097271242877 12969540 37 17618216656234696359 13032168 30 18334576836835648024 13052359 8 18269559351996338145 13103583 49 17986691427075840171 13631057 29 18409448115889758246 13955234 65 17474958005360795473 14178342 30 18200037209732391660 14251740 79 18113334198011460387 14576447 43 18186801417970226950 14844126 61 18201710739513057651 14866123 147 18410014334820006075 15099037 8 18408606971792790932 15163728 17 11026337409185255387 15352361 1 18263360442308191311 15842332 3 18189359929704072540 20291156 8 18337107990049518439 20388580 30 18118405279088269405 20602899 9 18047733924569285925 20681651 13 18262227807955789504 20775438 99 16970804470131722871 20832881 197 18337670949263105683 21054139 6 18040995138404446570 21120745 212 18269857426399545301 21250096 35 18267303312675235919 23503958 8 18341610369985246146 23559900 14 18337376219268323980 23598288 3 18272375265240659413 238078 22 18335988665637177789 3004659 81 17895183441565704927 312423 11 18410302414944721644 329604 57 18188773971605311590 3421961 26 18051975015768449027 46194498 28 16445309247297515775 463206 1 18193555799156789579 4921388 177 18199470969749657868 5104073 3 18271516504257689762 59755656 520 17982449291814098701 7970288 3 18339357586392948407 90127 26 16773220787911056592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.14 10.52 3.88 1.32 8.3 0.81 0.13 -10.44 0.16 -6 1.36 -0.31 0.79 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 775.857 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 10 29 22 26 13 24 36 31 38 18 27 5 32 30 14 12 17 19 20 34 16 40 6 21 37 33 4 28 8 15 23 3 39 25 11 1 9 7 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.53 10 -0.28 11 -0.3 12 0.03 13 0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 0.28 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.45 6 -0.29 7 -0.29 8 -0.29 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 11 hydrophobe 1 5 hydrophobe 3 10 13 14 hydrophobe 6 12 15 16 17 18 19 rings 6 2 3 4 6 7 8 hydrophobe 19 1 1 0 1 1 0 0 1 2