3036 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 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 -0.2142 -1.4199 1.4577 -4.9625 5.0269 -0.0139 -1.2439 1.288 -0.0232 -1.3382 1.6111 -2.2996 2.0388 -2.4881 2.7823 -3.4496 3.2101 -3.5439 3.582 0.0065 -0.5384 0.9929 -2.2416 1.8122 -2.5487 3.0594 -4.2632 3.8228 -2.4318 -3.2973 -3.3014 2.3468 2.2637 -0.9042 -0.097 -0.087 -2.37 0.7019 0.8397 -0.1404 -0.3387 1.4576 1.5761 0.6152 0.3976 1.4142 1.355 -1.0938 0.7494 1.0163 -0.7471 -1.0483 2.074 2.319 0.5736 0.2175 -1.8683 0.6082 0.3574 -0.4653 -0.2446 0.5193 0.2741 0.3227 -0.0865 -0.8652 1.2738 1.1849 -0.7914 -1.094 1.0962 0.9562 -0.9691 -0.1833 -0.0252 1.6074 -1.5982 2.1478 2.0846 -1.5662 -1.9872 1.8398 1.6758 -1.8488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BDC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.0887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18339659909034665441 10498660 4 18409448076961369621 12173636 292 18265050426012915132 12403259 415 18337405875837739025 12500047 106 18269274724360229112 12532896 13 18410853300060610694 12730499 353 18338524032630736209 12788726 201 18050552238599883467 13134695 92 17832975053740968942 13140716 1 18189051997892114883 13294875 104 18129363965532624018 13583140 156 16660913495567797861 13681431 1 17622446043242712375 13955234 65 18119251662555175859 14123255 52 18409166618968927076 14142880 1 18263635337236151685 15309172 13 18409452492123972297 16945 1 18261396714540639131 17134986 127 18411416198368689020 17357779 13 17697305579793036423 1813 80 17125362325309543078 18186145 218 18131078120934059112 18219364 16 18341343270000474425 18222031 100 11674885484773337048 18785283 64 18189898608490816058 20600515 1 8718828712489850350 20645477 56 18267876158344005664 20645477 70 18127970806974820717 21524375 3 18342172263002315470 21756936 100 16734691873296941876 2255824 54 18052814746183619663 23227448 37 18120941860745572380 23402539 116 17907857662792355366 23419403 2 17411109128127249759 23557571 272 17982184610570770756 23559900 14 17460610116994107791 238 59 18198900319114865487 25 1 18060146426934797152 2748010 2 18129674122037277250 283562 15 18049715518899304282 3060560 45 18130782300618809133 350125 39 18409452496271707858 3729539 64 18051157825442804310 458136 41 18339090297792455867 474 4 18411980226533533529 495365 180 18193826060215632633 5845 1 17120838298933431935 633830 44 17845393067072196145 6442390 28 18409175423994742899 7364860 26 18121777231736509355 7808743 9 18262238949190989556 81228 2 17836356425579335730 8272917 22 18055353544433658197 84936 182 18198339546525623809 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.36 7.7 3.64 1.34 0.19 3.33 0.21 -9.35 0.51 -0.09 0.2 -0.11 0.23 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 807.142 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.29 4 -0.18 5 -0.18 6 0.29 7 -0.14 8 -0.14 9 0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 1