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-0.7746 0.2537 -0.2062 2.1705 1.9079 -2.7061 -1.816 -1.9392 -3.0725 1.2355 2.4617 1.8895 -1.6766 1.0427 -2.4885 -1.5982 -0.1398 1.8363 0.7492 -0.7132 1.247 0.532 0.408 0.5906 -0.2162 -0.1849 -0.1954 -1.1075 -0.068 1.3516 -0.8431 -0.7847 -0.7697 0.3977 -0.7509 0.4168 -0.1576 2.1237 1.5729 -0.2524 -2.0173 -0.0237 2.425 1.0057 1.2151 -1.4 2.3467 -1.2333 0.8435 -1.1968 0.8762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D1D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.21 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 11743832582207601772 10554248 39 15214951157829491155 10692045 39 9222962430894781988 10693767 8 18118125767561465870 11128504 68 16515404057922541054 11796584 16 18342177743602040631 11961588 58 16081095908774123362 12011746 2 18409450284389657703 12507557 5 10592041358353146303 12516196 113 18272649060541213105 12596602 18 15051721006384090855 12616971 3 15913323633111082677 12633257 1 16845572049752065413 12670546 177 17095242522805007759 13402501 40 18410013238590820351 13464513 79 18411982460116558934 13533116 47 18059573650228214569 13668630 136 18130788971294123359 13673619 4 18413674599462985036 13685833 64 18273216408715108235 13914758 101 16486976151487139377 13955234 65 17845644993027592120 14123256 34 18060426785357271734 14251764 18 13183013021553505598 14251764 30 17989210317677825086 14251764 38 10015588341296859667 14341114 176 18060419148894915201 14366163 111 16226045574272097068 14466204 15 11959740343090306186 14528608 73 17821450166316258974 14617045 38 18260551121627608451 15183329 4 18260261911688688469 15188451 53 14620493641677316301 15348495 7 13542170741161266735 15537594 2 18409444795490304455 17349148 13 15841549708614564981 17844677 252 18411703196937722985 1813 80 16630533912589584336 19784866 240 18202290190408817000 20157964 124 11025789894906439649 20645477 70 18342452651441672226 20871999 31 17676489427955064297 21150785 3 14707208847195743027 21267235 1 18114467846993625483 21315764 268 11887954341741909971 21344244 181 18201731634993820062 21521239 73 18114188480820093970 21637258 2 17417810600459583230 221357 26 18411983550811372722 2215653 11 18410564090295835799 22950370 63 18408042892510663109 2297311 6 18260550026732448037 23016692 55 18411424994345653959 23522609 53 18055947426589318409 23559900 14 18337102466917098713 23622692 88 12391506473828161488 239999 70 18411418423657542574 2838139 119 11097856336730276838 2871803 45 18259704489020586442 2916195 48 8935001460476011127 3004659 81 18260829280905033282 345986 75 14044911296159448462 3472631 163 14201695173147950814 34797466 226 18187933923009497244 351380 180 10952048961651573063 351380 3 18060136535430026783 4340502 62 18340759451492012504 46194498 28 17240765128877685749 465052 167 17775569762107701052 474 4 9583518745665008627 54039377 194 17845943923247214166 543368 44 13912325681617308823 58260988 587 17202472481231850488 7237137 82 16515953793010816237 7970288 3 17632016356182040934 8509985 295 12679463088479641602 8863177 126 18271243945053414235 960060 61 18040715857279921514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.51 15.22 1.95 1.28 8.06 0.2 0.16 7.37 -5.98 -0.63 0.3 -1.38 -0.15 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 51 27 36 67 66 2 53 56 49 37 64 21 50 32 13 26 19 62 20 59 24 33 61 3 16 35 52 31 14 42 44 29 45 39 58 8 23 41 54 55 46 57 10 40 4 48 43 69 7 34 30 38 12 5 11 15 25 63 65 47 18 6 17 68 22 60 28 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.2 11 -0.15 12 0.05 13 0.08 14 -0.15 15 0.14 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 24 0.27 25 0.15 26 0.15 27 0.15 3 -0.68 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 -0.57 6 0.6 7 -0.14 8 0.01 9 -0.14 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 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 4 5 8 10 13 rings 6 12 18 19 20 21 22 rings 6 7 9 11 14 16 17 rings 22 1 0 1 0 0 0 0 1 2