448673 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 15 15 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 7 8 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 3 4 5 6 4 7 8 9 13 26 27 28 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 1 1 1 2 1 1 1 2 1 1 1 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 1.5068 2.2775 0.0268 1.9639 1.2588 2.4782 2.8306 3.6015 1.1263 -3.3897 -2.2638 -4.6615 -0.9808 -5.7746 -3.5986 -3.0702 -2.5633 -2.0675 -5.0001 -4.4529 -0.6513 -1.1428 -5.4791 -6.0297 -6.6747 1.1041 3.0148 3.9487 -1.4452 1.3936 -1.1616 -0.0387 -2.3896 -2.0042 2.2734 1.1067 1.9966 0.1164 -0.4658 0.3196 -0.6321 0.9307 -0.5535 1.077 -1.4364 0.1818 -0.6412 0.976 0.3317 -1.3201 1.9092 0.2843 1.066 -3.3485 3.2267 1.8172 -0.0196 0.0066 0.5652 -0.6727 -1.3095 0.9792 -1.2312 0.8882 0.7561 -0.3348 0.5169 0.4883 -0.285 -0.3479 -1.1777 -0.7571 0.9316 1.3807 0.8934 1.3412 -0.6844 -1.1209 -0.7397 -1.1938 0.2599 -1.1724 -1.0914 1.4687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D8A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -41.6519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18342178868936089429 12346645 6 18342175557236813958 12654215 9 18411426119764339140 14178000 15 18127694820454929338 14251717 144 18342457024071813879 15061688 2 17559383867976006640 15775835 57 18340769354868750460 17834072 32 18119534494388812556 17834072 33 18272082813018071271 18186145 218 18260836943316619443 20606313 2 18412825763717159803 20645477 70 18341332206644747895 21524375 3 18266455601825947774 21947302 44 18334581239055852355 23557571 272 14692568784893508907 3060560 45 18059863848109449918 449060 62 18408889555060656157 7364860 26 18272654506638950086 81539 233 18409735092186695367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.73 9.06 2.33 1.01 14.97 0.01 -0.11 -4.04 0.04 -3.03 -0.32 -0.56 0.05 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 446.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 46 33 67 34 73 48 41 3 13 65 40 69 17 23 75 10 66 61 76 56 16 26 30 38 15 72 27 60 8 45 7 39 55 43 52 28 70 9 25 62 32 14 29 57 11 58 2 31 24 12 36 50 54 71 42 22 20 51 59 4 19 6 74 35 49 21 37 44 68 47 64 18 63 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 1.51 13 0.28 2 1.51 26 0.5 27 0.5 28 0.5 3 -0.55 4 -0.54 5 -0.77 6 -0.7 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 2 7 8 9 anion 14 0 0 0 0 0 0 0 1 1