24796801 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 8 1 9 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 12 13 13 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 16 8 8 9 9 10 16 25 11 13 12 15 11 14 12 17 16 18 15 24 17 26 19 20 21 27 22 28 23 29 23 30 31 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 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 -1.9762 0.9823 1.0099 5.2178 5.6353 0.227 -0.6873 1.1791 4.8295 1.1538 0.6832 1.6097 -1.5544 2.5222 3.4357 -1.1308 2.9803 -2.9953 -3.7996 -3.5485 -5.1571 -4.9062 -5.7104 2.8486 0.5708 3.6768 -3.3805 -2.9336 -5.7831 -5.3372 -6.7674 2.8336 -3.102 -3.1913 1.833 -0.3201 2.1863 -0.4611 -2.571 0.6405 1.1433 -0.1688 -1.2151 0.5041 1.4212 0.3701 1.9604 -0.947 0.1655 0.6647 -0.652 0.3466 -0.9702 -0.4709 2.4578 3.1407 -1.7823 1.2984 -1.0452 0.7343 -1.6061 -0.7187 -0.2889 1.2143 -0.979 -0.0249 0.0684 -0.1195 -0.002 0.0965 0.0185 -0.0519 -0.0073 0.0467 -0.0478 -0.0428 0.0116 -0.1553 0.0556 -0.0044 1.0201 -0.9898 1.059 -0.9508 0.0736 -0.081 -0.1728 0.098 1.7973 -1.7953 1.8573 -1.7186 0.1039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A5E8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.9158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.093 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18259984889796491647 10366900 7 18410291423817202929 10906281 52 18188229648819564377 1100329 8 18266739279988811084 11578080 2 17170385204868443335 12107183 9 17480595849757911427 12236239 1 17988927790439076337 12553582 1 18411689985691432965 12596602 18 17418095446927475985 13083527 12 17970608711245006250 13140716 1 18265057023045823481 13631057 29 18058161912090846903 13836976 161 18334297608068830374 13862211 1 18409443691857152562 14178342 30 18122613964723261816 14787075 74 18343020025417494136 14790565 3 18340211893952741724 14863182 85 18337402573198072310 15131766 46 15432025715845576660 15196674 1 18338234864644970108 15209289 33 18201154442157853912 17349148 13 18040436581268619608 1813 80 17822588122544792717 200 152 18412822495532156941 20028762 73 18201996676808081542 20645477 70 18338227172981042039 21054139 6 18270391815025813215 21267235 1 18411144640302614317 21421861 104 18117278051862511155 21521721 280 18269843167091668776 21623969 137 18260841427135934923 21641784 216 17968110693651603524 22224240 67 18340484559892837288 2255824 54 18339083804018324933 23402539 116 18408600366365009797 23559900 14 17905879284622240034 26918003 58 17894353293634041425 2871803 45 18409164389833122535 33824 294 18408041797014492882 34797466 226 16056326144862122608 34934 24 18339921520404537365 350125 39 18411138047955862288 4340502 62 16443057322934644160 465052 167 17894351090178441336 474229 33 18409448111336321594 5104073 3 18265330616705071904 5486654 2 18338239361739297924 59755656 215 18411985724144134606 9709674 26 18263651679856108323 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.06 11.21 2.7 0.87 1.69 1.17 0.06 -0.77 0.5 -1.39 -0.07 0.78 0.27 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.12 11 0.18 12 0.13 13 0.36 14 -0.15 15 0.13 16 0.63 17 -0.15 18 0.09 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 4 -0.52 5 -0.52 6 -0.55 7 -0.63 8 0.91 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 6 10 11 12 14 15 17 rings 6 18 19 20 21 22 23 rings 6 6 7 10 11 13 16 rings 23 0 0 0 0 0 0 0 1 2