54705756 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 5 9 13 7 8 9 6 11 8 12 10 21 22 16 17 14 23 15 24 25 26 27 15 28 29 18 30 19 31 20 33 20 34 35 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 35 -0.5802 0.7861 -1.3229 0.1793 -2.3314 -2.0737 1.5427 -0.7521 -0.0881 2.6292 -3.5863 -3.095 -1.6022 -4.578 -4.3349 3.6712 2.5974 4.6816 3.6076 4.6497 1.7281 1.6056 -3.8292 -2.9382 -1.8144 -2.4512 -0.7473 -5.5406 -5.1058 3.7102 1.8017 0.3343 5.493 3.5843 5.4366 2.4119 -2.143 -1.5961 0.1289 -0.6 0.7313 0.3725 1.0711 -1.3003 0.3308 -0.9277 1.6889 -2.9768 0.0395 1.3463 -0.5887 1.2117 -0.6273 1.1732 0.2537 -0.3684 1.3318 -1.9401 2.7243 -3.0162 -3.3553 -3.6307 -0.233 2.1027 -1.2814 1.9432 2.5759 -1.3431 1.8607 0.2242 0.9926 0.7831 -0.0119 0.9267 -0.2132 0.1618 1.5207 0.7162 0.5676 0.487 -0.7618 0.0129 -0.404 -0.9201 -0.5265 0.6069 -0.5939 -0.3542 -1.555 -1.435 2.3103 2.0464 -1.0718 0.3072 -1.477 0.1739 -0.2095 -1.3424 -0.6396 1.4434 -0.7013 1.2687 -0.2608 -2.3954 -2.1831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE5C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.7367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335695035935116141 10730089 88 17988374705714220086 11458722 379 18341891874873642907 11796584 16 14476955684410798653 12236239 1 18040146314999912216 12363563 72 16630536132765747408 12596602 18 11527941262153646964 12892183 10 9871478599238937740 13544653 18 13614524047612520548 13583140 156 16805328790267252457 14115302 16 18411416219985943784 14341114 328 10159691400595243470 14790565 3 18127700318620184929 15475509 35 12894203280362995261 16752209 62 18342170038240677601 16945 1 18268409400082279355 17870717 6 17988655081121378244 1813 80 13326580678566582216 18186145 218 18409161129942849924 19784866 170 10953456306270012360 19862831 5 18410575084826778120 19868273 293 18408606989209621106 20600515 1 18126820854813972624 20645476 183 18187080667726792115 20645477 70 16486971834432875636 20871999 31 18339927120371835500 21637258 2 15195269942314484933 22079108 93 16081095900084254337 22182313 1 17983288515269173755 22854114 59 13551189983050397164 23366157 5 17828199900891409635 23379529 103 17271146950552667703 23402539 116 18271520914556424180 23402655 69 18113624508284109276 23493267 7 18040152920422438379 23526113 38 17488733622476536179 23557571 272 18129091411128978248 23559900 14 18273212028486926016 24859131 72 9655310223587487009 26918003 58 13110959825198176645 2748010 2 17691104355982199523 3004659 81 18337671911230232670 3759504 43 17822013124881240267 463206 1 17489869319547400158 474 4 17676206853366603042 4990 188 17704065192506831653 6442390 28 13406804324094784600 9709674 26 17986380307633166745 9981440 41 17394453941450421400 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 9.11 2.24 1.26 2.71 0.98 0.08 -1.52 4.32 -1.4 -0.05 0.89 -0.24 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 866.829 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 7 6 5 2 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.14 11 -0.15 12 -0.15 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.45 33 0.15 34 0.15 35 0.15 4 -0.12 5 0.12 6 0.03 7 0.28 8 0.05 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 6 10 16 17 18 19 20 rings 6 3 4 5 6 8 9 rings 6 5 6 11 12 14 15 rings 20 0 0 0 0 0 0 0 1 3