6144441 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 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 21 21 21 22 22 23 24 24 25 25 26 27 27 28 28 30 30 31 20 22 29 55 29 6 7 8 20 23 9 32 33 10 11 15 34 35 18 19 13 36 14 37 13 14 17 38 39 40 41 42 17 20 21 43 24 44 25 45 29 46 47 23 27 28 26 48 26 49 50 30 51 31 52 31 53 54 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 16 20 21 17 43 12 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 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.8598 -1.5867 -1.9805 4.1966 -4.0462 5.0717 2.8342 4.7367 5.674 2.1554 2.1654 0.1545 0.8079 0.8178 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2.542 0.0907 0.4989 -1.6659 0.9325 0.953 0.7371 -1.4168 -0.2181 -0.9146 1.1848 -0.3443 0.6946 -1.7271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005DC1B900000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 12252184022166644815 11331351 85 18412545448988852541 11828532 37 18114473369219489594 11991303 11 14562826481240168562 12120059 9 18267283483091045419 12166972 35 17530966920941468205 12342043 65 18341610387339435364 12516196 113 18261669381130256401 12616971 3 16415471649972900124 13008946 282 16845278497723257376 13533116 47 18343866632512538418 13540713 5 16589693553180590536 13617811 41 17676489453688165934 13673619 4 18272934916289548817 13782708 43 18343304747136194990 13811026 1 18411412917177250673 14068700 675 17894912927535483869 14294032 229 16951962848278216957 14347332 77 18334858264683749574 14556957 393 15430325680804245143 14931854 50 17313096467589591723 15131766 46 17199933768133007008 15183329 4 17749111071553350914 15352257 5 18342178886063912759 18335252 114 13190342366581757814 18335252 98 18339644542063491384 18603816 31 17704064136895145231 2026 5 18339924788654195126 21033650 10 17241047588066811157 21130935 74 18271529801265889443 21267235 1 18187087282682848449 23559900 14 18335421287361672528 23569943 247 18045500820542707170 23576562 1 14924811036442184439 3004659 81 17458344182348034413 34797466 226 18041279962806593852 4169191 19 11241970365333742055 439807 62 18412267216042355078 46194498 28 18408885140520260196 49967989 163 17095815420646973091 504579 68 16515402962790536443 5718773 13 18410857637893300542 58083652 198 17203323429922204689 59755656 215 18113899342534914267 6081469 158 18410291402938289821 9831232 110 18410014291279639142 9962374 69 18201990067190853718 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.11 23.48 3.42 1.32 11.31 0.55 -0.04 -20.52 -0.03 -2.32 0.21 -0.82 0.67 3.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 41 42 15 38 63 49 59 11 64 23 60 39 32 26 43 62 54 40 16 19 50 36 20 13 57 51 61 56 53 46 34 47 31 25 24 37 52 22 45 17 8 27 30 66 10 14 21 65 35 18 2 48 7 28 29 58 33 5 12 55 3 1 44 9 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 16 -0.09 17 -0.18 18 -0.15 19 -0.15 2 -0.65 20 0.33 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.57 30 -0.15 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.51 7 0.1 8 0.37 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 29 anion 5 1 5 20 22 23 rings 6 22 23 27 28 30 31 rings 6 7 10 11 12 13 14 rings 6 9 18 19 24 25 26 rings 31 0 0 0 1 1 0 0 1 1