6450546 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 17 17 8 8 8 7 7 6 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 15 18 18 20 20 21 21 22 22 23 23 24 24 25 12 16 17 34 17 19 9 11 26 19 20 31 9 10 12 13 11 14 17 15 16 27 18 28 16 29 19 30 21 22 23 32 24 33 25 35 25 36 37 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 10 28 18 30 19 2 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 -1.2822 -6.5098 -2.5114 -0.453 2.3526 -3.5423 3.077 -2.6712 -3.841 -1.6617 -2.2278 -2.702 -5.045 -0.3062 -3.8991 -5.0515 -1.6302 0.7688 2.1466 4.4737 5.2493 5.0315 6.6246 6.4069 7.2033 -4.2014 -5.9363 -0.1279 -3.9268 0.6362 2.742 4.8086 4.4852 -2.0839 7.2448 6.8591 8.2741 2.6225 2.6947 -4.0907 -3.3912 -0.145 -1.5876 0.1687 0.4079 -0.247 -0.5858 -1.8021 1.8058 0.4289 -0.4295 2.4954 1.8155 -3.103 -0.2016 -0.0592 0.3536 0.5708 0.3135 0.7533 0.4962 0.716 -2.3066 -0.1115 -0.5051 3.5755 -0.1187 0.2122 0.6019 0.1491 -4.9737 0.9245 0.4675 0.8582 0.8066 -0.5518 -0.3821 0.2488 1.6383 -0.3295 -0.5726 0.1569 -0.2341 0.2927 -0.0129 0.3297 -0.4617 0.6689 0.1054 -0.2842 -0.0235 -0.1338 0.4335 -0.4253 -1.5513 0.8411 -1.4066 0.9858 -0.1381 -0.595 -0.7649 1.7405 0.2378 -1.2083 -1.5329 -2.5438 1.7577 -0.3835 -2.2816 1.973 -0.0254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00626D7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906171012388305171 105312 117 18411699880911396887 10595046 47 18189899893561646262 10730089 173 18410294696329360169 10835480 77 18059855091383451968 11315181 36 18041278867679318236 11796584 16 18342178865496255614 11823591 26 18261948557988012957 12107183 9 18190170184364858594 12236239 1 17894347783127560672 12293681 160 17988358166333396169 12390115 104 18272377430178041457 12616971 3 17167575008473447410 12788726 201 18130787793887567648 12895836 83 18408039602592107753 13257819 101 17168974579544070445 13911987 19 18337100160889101661 14251757 5 18412268371440922040 14840074 17 17531251642718145788 15183329 4 18340774741606877262 15575132 122 18041559118569998069 1577012 14 17967533472001215756 167882 2 18194120716257668203 16988056 13 15884039935848775684 17844677 252 18267307706743083128 19489759 90 18343866632380585076 19958102 18 18339079281401730574 20511986 3 17822280293480149484 20554085 129 18058148575430967978 21033648 29 17560788962358311992 21315764 119 18339090311379036510 21781055 127 17844245116539369666 21792961 116 17346049918365539156 22061861 79 16988570083033928884 22122407 14 16371018377202305701 23081809 10 17749669692870366274 23557571 272 18202013139802445844 23559900 14 18201715197794638880 25147074 1 17968642883402334010 34797466 226 17988652947287867060 3610482 184 17822872977766111062 4015057 19 16343697793979432682 4073 2 18261396693894185810 484989 97 18192423285891159887 497634 4 16516251880225149594 5283173 99 18341331197385332368 5486654 2 18412261705820931789 59755656 215 18343587313767724646 59755656 520 18335132077169993414 6327066 14 18261950744227003037 9981440 41 18335144159424940683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.66 17.14 3.35 1.06 23.29 3.24 0.04 -11.52 3.95 -6.29 0.1 1.49 -0.25 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 4 9 7 8 6 3 10 5 12 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.05 11 -0.24 12 0.18 13 -0.15 14 -0.1 15 -0.15 16 0.18 17 0.81 18 -0.14 19 0.62 2 -0.18 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.27 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 32 0.15 33 0.15 34 0.5 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 0.03 7 -0.55 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 3 4 17 anion 5 6 8 9 10 11 rings 6 20 21 22 23 24 25 rings 6 8 9 12 13 15 16 rings 25 0 0 0 1 1 0 0 1 7