43327994 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 16 17 18 18 19 19 20 20 20 21 12 14 15 31 15 17 21 16 14 16 30 8 9 22 23 10 24 25 11 26 27 12 13 12 28 29 14 15 17 18 19 20 21 32 33 34 35 36 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -1.0019 -0.2779 -2.1942 3.4067 1.7904 0.8426 -5.2852 -4.1897 -5.0866 -2.828 -3.7458 -2.6453 -1.579 -0.5064 -1.4152 1.9059 3.2803 4.5175 5.465 4.8077 4.7391 -5.2737 -6.2676 -4.239 -4.3814 -5.126 -5.9066 -3.5354 -3.8193 1.1087 -0.184 6.5427 4.3935 4.3788 5.8863 5.0067 -1.6715 2.6845 3.0773 1.1802 -1.9593 0.1994 -0.2386 0.764 -1.5959 0.1425 -2.2411 -1.2274 0.8331 -0.0324 2.2653 -0.7384 -0.1727 -0.7736 0.2776 -2.2194 1.4461 -0.3854 0.173 1.6281 1.1255 -1.4523 -2.2737 -3.0752 -2.65 1.1814 3.6606 0.1988 -2.6964 -2.704 -2.4085 2.4926 0.0408 0.5993 -0.5582 -0.0202 -0.0016 0.0202 0.3598 -0.0358 -0.331 0.002 0.0537 0.0194 -0.0019 0.0183 -0.0309 0.0105 -0.0122 -0.0262 -0.044 -0.0223 -0.0396 1.4475 0.1023 0.6363 -1.0538 -1.4186 -0.0684 -0.6253 1.069 0.0138 0.5684 -0.0581 0.8719 -0.9055 -0.0304 -0.0479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029521FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.5019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113897195167122142 10670039 82 18261971691077788244 10906281 52 18267043767806534015 11045515 52 18113615698942714717 12107183 9 17686896116834207498 12166972 35 17821450179422973676 12236239 1 17894348877916991994 12403259 226 18411695453232708824 12516196 113 18271525394396984059 12788726 201 18334007259963954065 12916754 54 18342743975131898538 13167823 11 18409445865142681610 13533116 47 18114177498066472778 13544653 18 18334300898050779867 138480 1 15168264411406510248 13862211 1 18411696612652358615 14251764 18 18273220820427392635 14341114 176 18409172082583851182 14787075 74 18261392299182299115 14790565 3 18411707607779211961 15196674 1 18411136939415696490 15352361 1 18411138064681277797 17349148 13 17603309245409018846 17492 89 18339359648414736378 17844677 252 18410300177123978012 1813 80 17530963613600118917 200 152 18272931635124451459 20510252 161 18341332180510849905 20645477 70 18342460310060055334 21029758 11 18339921619151699545 21236236 1 18341613681758705913 21267235 1 18410301314884421830 21652331 79 18410292519112867188 21792934 111 18340194216309982873 221357 26 18342178856457278566 22950370 63 18412828014359176723 2297311 6 18342469131452759326 23352939 185 18201442518720981633 23402539 116 18412258458682971647 23557571 272 18272940383930700548 23559900 14 18411978036278982546 2871803 45 18335417967573550682 3004659 81 18333731308663630818 335352 9 18411135866834409295 34934 24 18410007724469646379 350125 39 18410856538845506566 351380 180 18409729564959599578 3545911 37 18410013247865758124 4214541 1 18338235955888208796 474 4 17531254993362062596 5104073 3 18412262822433003074 5283173 99 18187635865543845365 5486654 2 18336831991098198254 59755656 215 18338802195576147870 68521 5 18409449180830761581 7495541 125 17846492656278155706 77779 3 18411138022169584654 9709674 26 18269278963087177862 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.56 12.27 2.75 0.64 6.23 1.1 0 -3.28 -0.17 -0.81 -0.08 -0.11 0.03 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 3 5 10 7 4 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.18 11 0.18 12 -0.14 13 -0.09 14 0.1 15 0.81 16 0.71 17 0.05 18 -0.18 19 -0.15 2 -0.65 20 0.18 21 -0.01 3 -0.57 30 0.37 31 0.5 32 0.15 36 0.15 4 -0.28 5 -0.57 6 -0.49 8 0.18 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 15 anion 5 1 10 12 13 14 rings 5 4 17 18 19 21 rings 6 7 8 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 4