16195718 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 17 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 3 -1 5 -1 10 1 11 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 18 18 19 19 19 20 21 22 23 24 24 24 23 10 10 11 11 8 12 27 21 30 18 22 13 16 13 14 15 17 25 16 26 17 28 20 21 20 22 23 29 31 32 24 33 34 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 18 9 20 21 8 31 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 34 -8.3124 -7.063 4.4159 2.2732 5.593 6.6876 0.8944 -0.2876 -2.9322 3.3259 5.6298 2.087 3.2821 2.0787 4.4536 4.4375 3.2501 -2.6424 -4.8547 -3.845 -1.4426 -4.1979 -6.2307 -6.6002 1.1715 5.3816 0.9096 3.2004 -3.8866 -0.3278 -1.3169 -4.776 -6.424 -6.0151 -0.0789 1.0799 -3.0254 -3.1037 3.0571 1.175 -1.063 -0.4981 0.656 -2.4601 1.8033 -0.3649 -1.0382 1.034 -0.3214 1.073 1.7507 -0.1272 0.3409 -0.3046 -0.637 0.9188 0.4309 -0.2972 1.5948 -0.8457 -2.0738 2.8362 -0.8806 0.0281 -1.2438 1.5297 -1.3698 0.0997 -1.879 0.4652 -0.3009 0.1701 -0.4387 -0.719 0.5149 0.8416 1.5304 -0.0498 -0.4729 0.2651 -0.0126 0.2956 -0.2568 -0.2247 0.0515 0.435 0.241 -0.3416 0.1444 1.4114 -0.1924 -1.478 0.5056 -0.4724 0.5182 0.0844 -1.2535 1.7088 -0.7485 2.1193 -1.3613 -2.3118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7208600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17977104553666499274 10595046 47 18271807900308212177 10693767 8 17916317039596317758 10835480 77 18333732442234050313 10912923 1 17917435281064170619 12107183 9 17622738517709406745 12236239 1 18130786729484289579 12730499 353 18335712658402040770 12838862 33 18338223969083534712 13533116 47 18272086067801506259 13668630 136 14548745023028074077 14528608 73 18272652354986655985 15183329 4 17704073993448910577 1577012 14 18131072606829086521 16079462 125 17385438826295776549 18335252 114 18410013252324736796 18335252 98 18335989770230282779 18681886 176 16559029419738691320 19427546 62 18262805185036446266 20157964 124 18408604755605126499 20554085 129 18059564850557429568 20612939 158 18411423877960345842 20645477 70 18341334383887458550 21033648 29 17022903420153375663 21033650 10 15553905307393246195 21150785 3 18272647978905553037 21781055 127 14490748975670324140 220451 1 17847062177879803115 221357 26 18335981969699066005 2297311 6 15698001847485564553 23081809 10 17989486291286349275 23522609 53 17702687492074956729 23559900 14 18411978105109197121 246663 6 14836125494572608077 255183 451 17984709918355361574 29717793 49 17988365870887624007 3004659 81 17988644038882188206 335352 9 18411144628678709790 4073 2 18187370964788083163 504579 68 18131628998151000413 5283384 27 17967528016860247077 5470011 282 18338504314916045735 6025842 7 18412265017472806262 6327066 14 18191028013935445804 8272917 22 18412270515183717998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.53 21 2.38 1.14 24.16 1.09 -0.11 -6.7 -9.14 -6.16 -0.17 2.28 -0.17 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 937.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 86 56 84 105 96 65 92 24 98 41 40 89 19 95 97 55 102 100 42 51 8 50 106 76 101 90 49 66 103 82 64 93 80 21 104 16 57 91 9 85 53 60 70 67 47 63 25 38 10 94 52 45 48 74 4 75 87 26 20 37 54 30 33 44 2 36 6 46 43 23 31 14 32 71 28 77 68 29 13 69 99 11 83 17 72 79 22 35 5 61 78 3 7 34 39 58 59 15 12 27 73 88 81 18 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.29 10 0.91 11 0.91 12 0.1 13 0.13 14 -0.15 15 -0.15 16 0.13 17 -0.15 18 0.17 19 0.03 2 -0.57 20 -0.15 21 -0.05 22 0.38 23 0.49 24 0.35 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.15 32 0.06 4 -0.52 5 -0.52 6 -0.52 7 -0.5 8 -0.5 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 9 18 19 20 22 rings 6 12 13 14 15 16 17 rings 24 0 0 0 1 1 0 0 1 7