155806 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 8 8 8 7 7 7 7 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 5 6 6 6 7 7 8 8 8 9 9 9 10 11 13 13 13 14 14 14 16 17 17 17 18 18 19 19 19 12 15 18 19 8 10 12 12 15 17 11 16 29 10 16 9 20 21 13 14 22 11 15 23 24 25 26 27 28 18 30 31 32 33 34 35 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 37 3.471 0.6883 -4.1959 1.1713 2.1061 -1.5748 -1.2855 1.2791 1.2422 -0.0782 -0.2274 2.3327 2.4181 -0.0756 0.8504 -2.1691 3.2892 -3.6348 -5.6073 0.4772 2.2219 1.3385 2.4629 3.3717 2.3271 -0.183 -0.9339 -0.1214 -2.045 3.0461 3.8376 3.9348 -3.881 -4.0714 -5.9854 -6.0595 -5.8874 0.3358 -3.3114 0.2194 0.6127 -1.4994 -1.5008 0.6101 1.9997 2.9839 0.019 -1.2793 -0.1392 2.7209 2.8921 -2.1497 -0.3343 -2.2897 -0.2244 0.3346 2.2211 2.1229 3.9993 3.5085 2.7452 1.7728 1.95 3.0276 3.693 -2.3617 -3.3073 -1.7854 -2.3283 0.4972 -1.1921 0.6779 -0.6361 1.0671 -0.373 0.6273 0.6226 -0.5967 0.1325 -0.085 -0.7414 -1.0319 0.1425 -0.4818 -0.0766 -0.2886 1.084 0.9151 0.2653 -0.492 0.4554 -0.6133 0.5355 -1.7468 -1.5789 -0.2614 1.8455 0.5475 1.6224 1.4602 0.2499 1.6623 0.1628 0.7693 1.2574 -0.4278 -1.4013 -0.8883 1.5023 0.31 -0.2277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002609E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.5168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18125446302164946428 10967382 1 18408882940811026854 1100329 8 18338516443049029618 11471102 20 18334854996372133455 12507560 14 18342456993754153783 13132413 78 18270117890369396029 13140716 1 18336824320223174147 13464514 151 18127417975653683748 13878862 14 18263628590898285749 14178342 30 17975971291298520037 14790565 3 18336278936892456028 15042514 8 17546165203746891402 16945 1 18334846238511635398 18186145 218 18340204197708418669 20510252 161 18122331390546101050 20559304 39 18410860923611522453 21041028 32 18195244421118951399 21524375 3 17982444103403421469 2334 1 17903916999879446399 23419403 2 15083168005595841270 23558518 356 17907293604520808263 23559900 14 18195540414267557724 25 1 18338518667514950524 2748010 2 17397550187352187102 350125 39 17758969503208269934 352729 6 17183054185818280007 474 4 18196083563677555409 49207404 50 18044105772372755875 5104073 3 18337964463196359611 53812653 166 18337106882032215556 58807428 26 18192694859986857248 5895379 119 16055780680095032601 7364860 26 18412257367528974878 7471813 234 18058425670095002317 7832392 63 18271240628979647519 81228 2 16967145840677929111 84936 182 18128252492199557745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 353.48 6.67 3.63 0.93 10.75 0.73 -0.01 -0.08 -1.14 -3.5 -1.18 -0.04 0.35 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.051 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.29 11 -0.24 12 0.69 15 0.71 16 0.01 17 0.3 18 0.46 19 0.28 2 -0.57 29 0.27 3 -0.56 4 -0.42 5 -0.42 6 0.03 7 -0.57 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 6 7 16 cation 3 9 13 14 hydrophobe 5 6 7 10 11 16 rings 6 4 5 10 11 12 15 rings 19 0 0 0 0 0 0 0 1 3