92267 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 38 39 40 41 42 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 18 19 19 19 21 21 21 22 22 22 8 9 7 15 15 17 36 18 21 20 22 8 10 23 12 24 10 11 25 26 27 14 28 29 13 16 15 17 19 30 31 18 32 20 20 33 34 35 37 38 39 40 41 42 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 2 8 10 23 1 1 8 1 7 12 24 1 1 9 1 11 10 25 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 38 39 40 41 42 2.0072 1.6927 0.3615 -2.0836 -3.3768 -3.9558 1.823 1.1348 3.3503 3.2744 3.9212 -0.2046 -0.4933 3.9392 0.5363 -1.184 -1.7543 -2.44 4.5358 -2.7255 -3.4018 -4.9568 1.4833 1.0479 3.946 3.9867 3.4919 4.9381 3.3189 2.9233 4.5252 -0.9667 3.9536 5.5673 4.5415 -1.4203 -3.6022 -4.2051 -2.4533 -5.1595 -5.875 -4.6501 1.2056 -1.7788 -2.8653 -2.1898 2.0817 -0.2365 -0.8532 0.4678 0.7262 -0.4271 0.3242 0.2787 -0.8879 1.502 -1.9319 1.2752 -1.0616 1.1007 1.1072 -0.0684 3.0872 -0.856 -1.361 1.0304 1.5451 -1.2283 -0.0418 -0.0649 -0.4772 1.8782 2.3261 2.1905 0.3069 0.7595 1.9651 -2.8824 2.6434 3.7904 3.6332 -0.256 -0.9252 -1.8662 -0.5775 -0.6036 0.8596 1.1738 -0.4724 0.9181 -1.7033 -1.4446 -0.7733 -1.773 0.5781 -0.8169 -0.1048 1.5499 0.0867 -0.9272 0.4795 -0.3469 2.8914 0.3535 0.5388 0.1141 -2.6116 -2.3833 -1.1935 -1.5532 -2.7768 0.4478 1.0219 1.716 1.1264 -1.4733 3.3594 2.7752 3.571 1.0317 1.5191 0.3028 0.5599 -0.7787 0.7037 -0.1748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001686B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1905 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.947 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18338243677944125076 11132069 177 18338524143777704751 11725454 13 17917130763482376000 12236239 1 16805609213208973596 12403259 415 18202286900806993516 12403260 363 18334860540858193637 12596602 18 17313666091590076784 12633257 1 18194385904992264384 12788726 201 17245571223184186234 12839892 36 18113329834340492499 13134695 92 17202502000367917710 13140716 1 17901127500847474211 14081887 123 18411139168894152395 14178342 30 18261114019782751365 14787075 74 18200595933459235469 15536298 74 18264780869644518343 16945 1 18043554835358445751 17349148 13 17895192242364858919 1813 80 15647324188256592946 18186145 218 18057904475217286773 20510252 161 18338251404986182549 20645477 70 13479128038416476272 20691752 17 16878803581763335839 21033648 29 18130784564594439008 21069387 34 14418132924315025741 212916 134 18336538348363035064 21401589 2 17344323783013113688 21475661 188 18130776837811441896 21501502 16 18043824095490422983 2334 1 18042702615199769591 23402539 116 18334857260062465759 23557571 272 18341059565898677005 23559900 14 18265341620595653430 23569914 2 16913659153032367945 2748010 2 17897462592295237567 2838139 119 15697709402999103632 352729 6 17898595282392712343 4072396 5 17822284708674660395 4463277 69 13551184472939815464 474 4 16343702192410785872 495365 180 18127966416985643685 5104073 3 18262810540475354713 58807428 26 17968094153721138929 7097593 13 17749937973475584656 7364860 26 18047478815763672478 84936 182 18052823537496313137 90316 7 17385715889951321324 9709674 26 18265072296092290887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 8.48 2.56 1.81 0.34 0.38 -0.56 3.87 -3.48 1.37 -0.77 -2.49 0.23 1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 897.692 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 7 5 6 4 2 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.56 12 -0.14 13 0.09 15 0.63 16 -0.15 17 0.08 18 0.08 2 -0.43 20 0.08 21 0.28 22 0.28 3 -0.57 32 0.15 36 0.45 4 -0.53 5 -0.36 6 -0.36 7 0.28 8 0.42 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 19 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 6 12 13 16 17 18 20 rings 6 2 7 8 12 13 15 rings 22 3 3 0 0 0 0 0 1 4