73087 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 8 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 19 9 27 10 28 14 31 8 13 15 15 16 18 19 18 32 33 9 12 20 10 21 11 22 12 14 23 16 17 24 25 26 18 19 29 30 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 8 4 9 12 20 1 1 9 1 8 10 21 1 1 10 2 9 11 22 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 2.1588 4.1683 4.3278 -0.3555 -1.6191 -4.3822 -4.6174 0.8548 1.7551 2.9665 2.9441 1.7815 -1.6503 4.0695 -0.3895 -2.4183 -2.2001 -3.8074 -3.5865 0.5375 1.2433 2.8285 1.5301 4.9764 3.8411 0.5025 2.6801 4.8853 -1.6147 -4.1223 5.0745 -5.622 -4.1991 2.4684 0.8154 -2.2218 0.0122 -1.6343 0.5009 -1.6134 0.7659 1.1009 0.1553 -0.2839 0.0244 0.3867 -1.0376 -1.2018 -0.6567 1.5072 -0.5781 1.4901 1.6879 0.9889 -0.714 -0.224 -0.4244 -1.3229 -1.7263 2.5729 0.1593 2.3245 2.3184 -2.6713 -1.539 -2.4224 0.8062 1.151 -0.5102 0.0269 0.8247 -0.4117 0.6758 -0.3093 0.8989 0.7989 -0.6369 -1.227 -0.2266 -1.2497 0.6559 0.2802 -0.8339 0.1754 -0.8886 -0.8083 1.8606 1.4523 -2.2491 -1.2594 -2.2821 0.9698 -0.008 1.1235 -1.2315 -1.3436 -0.9415 0.5902 1.1146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011D7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.9913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18338229466018973513 10646746 165 18334005090662908777 11132069 177 18259982674226473597 12236239 1 16443343178635590732 12403259 226 18410572898857281541 12403259 415 18409167705864652389 12403814 3 15410900648079059937 13134695 92 17489859423990001520 13296908 3 18343021081952750332 13538477 17 16733550536496506035 13544592 145 18410012104840214838 13581323 91 18113892792772642921 13675066 3 18411133653760420811 13760787 5 14707207703684467878 14866123 147 17262447197740999506 15219456 202 18343862238128095780 15375358 24 18341886420492082480 16752209 62 17676763249616636147 16945 1 17968095373876907515 17349148 13 16343706521263209470 17804303 29 18334014982030256509 18186145 218 18413388713802625433 19026448 4 18342454841838160893 19049666 15 18340202990611572584 19422 9 16298103181210614720 200 152 17131828742402422245 20279233 1 18341611533894853514 20510252 161 18336264626234998833 20645477 70 17846500309878384614 20871999 31 18041011621865923510 21065201 7 18187641384196635409 21069387 34 17275106106786325374 23175994 123 18130514032777439644 23402539 116 18262223530505693327 23557571 272 18263360442107400145 23559900 14 18409169883797816804 2838139 119 15141777559404852407 296302 2 16200146620829337304 3004659 81 17969510312652303342 3286 77 18273220802382230221 474 4 15552734452242557848 5104073 3 18412263913111849755 5281201 14 18341897406586045349 59755656 215 18187081729164196643 6049 1 18410856581278591589 633830 44 18411128130854764005 69090 78 18272926167826327639 7364860 26 18119235178397217355 74978 22 17386293202132428845 77492 1 16370441155013997405 9709674 26 18337953505632441475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 353.48 8.96 1.88 1.14 0.8 0.05 0.06 -2.07 0.74 -0.09 -0.2 -0.81 0.11 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 11 13 14 6 15 9 7 3 12 10 4 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.42 11 -0.28 12 -0.29 13 -0.15 14 0.42 15 0.04 16 0.23 17 -0.15 18 0.41 19 0.16 2 -0.68 23 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.4 4 0.05 5 -0.57 6 -0.62 7 -0.9 8 0.39 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 7 donor 3 4 5 15 cation 3 6 7 18 cation 5 4 5 13 15 16 rings 5 8 9 10 11 12 rings 6 6 13 16 17 18 19 rings 19 3 3 0 0 0 0 0 1 2