54723149 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 9 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 10 12 9 31 11 12 7 9 12 11 23 24 9 10 14 15 13 18 19 16 25 17 26 17 27 28 20 29 21 30 22 32 22 33 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 6.8788 -2.2721 -1.8955 0.9402 -0.0491 -0.8574 0.5483 -3.2531 -1.9286 -3.3853 1.3965 -1.0041 2.8527 -4.4033 -4.6105 -5.6395 -5.7425 3.5243 3.5414 4.8844 4.9015 5.573 0.5945 0.9665 -4.3618 -4.686 -6.5223 -6.7037 3.0191 3.0334 -0.9801 5.4087 5.4379 0.4557 1.7007 -2.4657 -0.5688 1.9175 -0.3065 -0.7924 -0.5036 -1.0885 0.8801 -0.5525 1.1777 -0.2852 -1.2646 1.5172 -0.6421 0.7476 -0.8407 0.5202 -0.5908 0.7702 0.2145 -1.8585 -0.2627 -2.3503 2.5998 -1.2447 1.2271 -1.4852 0.9653 -2.774 -1.0258 1.3982 -0.2438 -0.3441 -0.2279 1.6306 -0.7756 -0.5143 -0.7441 -0.0585 -0.2803 -0.0968 0.4894 -0.5588 0.295 0.1922 0.1046 0.3966 0.3529 -0.7941 1.202 -0.9762 1.02 -0.069 -0.9832 -1.6081 0.2339 0.0693 0.5902 0.512 -1.5076 2.0535 -0.3091 -1.8219 1.7252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343024D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340477963693697344 106641 1 18336274505091945825 11045977 3 18202279229842279417 11578080 2 13397257196037799553 12011746 2 18342733005912102965 12166972 35 12391503200752170755 12236239 1 17530684299007665006 12390115 104 18200321992055888513 12616971 3 16660647388274151566 12730499 353 18131635578225806070 12916748 109 18408887317646224576 13533116 47 17203051777261613654 14341114 176 18131355210612023656 14341114 328 17821444642735160792 14573314 32 17917715673308033205 14787075 74 17530686515152923497 14933364 13 18343867723202135984 15048467 5 18060139833906673336 15183329 4 13326854417927299864 15788980 27 10231752301336054383 17844677 252 18060143136758006448 1813 80 17240486887916416294 19141452 34 18201718500228870055 19784866 170 18410573968230311223 200 152 14418129612757941207 20645477 56 18342172267307682927 20645477 70 16988288590803639174 21033648 29 17845923074831984609 21267235 1 18334864956659690507 21792961 116 17917723379603027542 221357 26 17132112416344659008 2297311 6 18341339928457778508 23035841 295 18187365415526364274 23175994 123 17131835373737027609 23402539 116 18408881854089517967 23557571 272 18342181072507474596 23559900 14 17988920089256649408 23622692 118 18196649821241234655 2838139 119 14979682031809483667 34797466 226 18059587926857833684 3545911 37 18272652346634007214 4073 2 18335704996608035770 5104073 3 18337954472031712787 542803 24 17749108898484183838 59755656 215 18272657814291392958 6442390 28 18411416215712614682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422 14.47 1.62 1 7.11 0.05 -0.17 -1.82 -1.14 -1.47 0.19 0.78 -0.03 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 34 46 36 16 32 42 15 44 5 43 39 37 23 9 24 55 14 54 35 6 40 4 52 19 26 51 11 25 21 49 8 20 50 12 48 7 41 28 3 53 22 17 18 29 30 47 38 33 13 27 45 2 10 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 0.08 11 0.42 12 0.71 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 0.19 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.12 7 0.2 8 0.03 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 donor 1 4 acceptor 1 5 acceptor 6 13 18 19 20 21 22 rings 6 2 6 8 9 10 12 rings 6 8 10 14 15 16 17 rings 22 0 0 0 0 0 0 0 1 6