444162 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 11 12 9 26 10 27 13 28 14 8 14 23 12 24 25 9 12 16 10 17 11 18 13 19 20 21 22 15 29 30 31 1 1 1 1 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 1 1 8 6 12 9 16 2 1 9 2 10 8 17 2 1 10 3 9 11 18 1 1 11 1 10 13 19 1 1 12 1 7 8 20 3 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 1.5598 -0.9665 1.8447 4.28 -3.3055 -2.0254 -0.1656 -0.7081 -0.1584 1.2899 2.1424 0.2673 3.5565 -3.2043 -4.4068 -0.8451 -0.2299 1.3039 2.2197 0.3542 3.5501 4.0824 -2.0573 0.4781 -1.0774 -0.5875 1.833 3.8029 -5.3173 -4.4399 -4.3586 -1.1558 2.0963 2.4223 -1.0097 0.5187 -0.5077 -2.6896 -0.2926 1.076 1.2539 0.0434 -1.4128 0.1431 -0.0794 -0.4063 -0.2769 1.1987 1.403 -0.0468 -1.4865 0.1784 1.0245 -0.9357 -3.4171 -2.9285 2.953 2.3 -1.7859 -0.2792 0.2662 -1.4423 0.2727 0.2708 -0.4476 -0.0671 1.1541 -0.4968 0.2333 0.1101 -0.3179 0.1512 -0.24 -0.2746 0.3237 0.0861 -0.7581 1.2006 -1.406 1.2377 -1.3322 -1.3666 1.4182 -0.0543 -1.4178 -0.0735 -0.1538 0.0096 -1.4122 0.2731 -0.166 -1.6197 -1.1058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C70200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.9838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408323289160224215 10967382 1 18410292531913386054 11132069 177 18342450452423821402 11471102 20 18408317808782026188 11680986 33 18265336299262990128 12032990 46 18409733958363016182 124424 183 17894066303634356083 13140716 1 18265329697813905826 13380535 21 17973734858988693692 13380535 76 18412826910252427454 13690532 89 18410289207550780622 13862211 1 18410004417044388458 14115302 16 17968104148263231766 14251717 144 18411414029610703679 14911166 2 18408887351895375326 14993402 34 18409449193599508486 15848702 151 17702952430778639822 16945 1 18408890628580752062 17862501 102 18131345323829403647 18175812 5 17531246201263275343 18186145 218 18411705417213684493 18511873 20 18343020016621558334 193761 8 17833831955619238654 200 152 18201991145496189805 20201158 50 18260829280762563139 20510252 161 18272647897074665552 20511035 2 18055351607202707398 20645477 70 18335696178554321719 20671657 1 18191594257511520228 21029758 27 18187093836418138676 21501502 16 18049159161867803806 2334 1 17977667837719189790 23402539 116 18342448215036069198 23402655 69 18339630145755121741 23463225 33 18409730672702400804 23557571 272 14764353743092217227 23559900 14 18269845375654586916 2748010 2 18050292758355995294 3286 77 17489298724293189241 43471831 8 18191301577107669474 528886 8 18411412934167267827 53655031 270 18412264995396141329 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.38 6.54 2.09 0.75 1.88 0.01 -0.05 -0.71 0.21 -0.76 -0.01 0.39 0.06 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 535.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 157.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 34 20 24 23 33 26 35 5 18 6 28 29 17 10 14 19 32 2 16 12 15 30 25 21 7 27 22 8 4 13 11 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.56 10 0.28 11 0.28 12 0.55 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 24 0.36 25 0.36 26 0.4 27 0.4 28 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.73 7 -0.99 8 0.3 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 1 8 9 10 11 12 rings 15 5 4 1 0 0 0 0 1 2