3453217 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 17 8 8 8 8 8 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 1 5 -1 8 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 19 20 21 20 18 31 19 32 18 8 8 11 15 28 17 10 11 12 22 13 14 23 18 24 16 25 26 15 17 16 27 19 29 20 21 21 30 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 9 10 11 12 22 3 1 10 9 13 14 23 3 1 11 7 9 18 24 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 32 4.4418 -4.4312 0.0644 -4.1463 2.9876 2.9219 -1.4829 2.6628 -1.7578 -0.2273 -2.2315 -2.0684 0.5617 0.0366 -0.0953 -0.9648 1.9665 -3.6852 0.6714 2.7118 2.064 -2.246 -0.0139 -2.0963 -2.0382 -3.0471 0.8605 -1.8907 -0.9931 2.64 -5.3893 0.7436 -1.0303 0.5109 -3.5177 -1.2953 1.5244 2.1172 -1.2769 1.3145 1.1556 1.3349 -0.2258 1.5366 0.0615 2.3873 -1.172 2.4913 0.108 -0.4198 -2.3135 -1.0409 -2.2498 1.9119 1.7119 -0.3399 0.6851 2.0203 3.0811 -2.2025 3.2018 -3.1486 0.4007 -4.191 0.1488 -1.067 0.5007 0.2941 -1.6599 0.4528 -0.0576 -0.4705 -0.2724 -0.4232 -0.7151 1.1888 -0.1845 0.6197 0.0009 1.4995 -0.1536 -0.423 0.2842 0.1045 0.3328 -0.908 -1.431 -1.7987 1.8762 1.2655 0.6333 0.0162 2.3126 0.5414 -0.8875 0.6773 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0034B12100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.266 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18341891939266510571 10967382 1 18338796839677576090 1100329 8 18338508733414279114 12553582 1 17112412217217609018 13140716 1 18411422769478696208 14178342 30 18051965918874677274 14617773 55 18130512929144827009 14787075 74 17912078662061006077 15196674 1 18409445920924106239 15209289 33 18341054017222975626 15375462 189 18342457067195651099 15420108 30 14887619575054922305 16752209 62 17916861310230000693 16945 1 18049164371430869192 19591789 44 18193276523218626043 200 152 18341885256413416527 20510252 161 18272084951115264738 21267235 1 18411987936004883863 22112679 90 17917433073435285801 2334 1 18410859888265830734 23388829 49 18267583502992085625 23402539 116 18130494275832991223 23419403 2 16106614568843628838 23557571 272 17489303027918887402 23558518 356 18196669405342025088 23559900 14 18338223874045030466 2748010 2 18263936594975054806 34934 24 17988351693485481581 350125 39 18409169887771387700 352729 6 18337399322045290658 394222 165 17749945678235541744 4409770 3 15315717412289697133 537710 114 18410857698085879901 6992083 37 17331120494640226467 7097593 13 17835530323010992819 7364860 26 18341608209822326998 7471813 234 18057295354645086351 7832392 63 17837213671128913650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 394.73 6.38 3.13 1.03 0.91 0.46 -0.02 1.09 -1.06 -0.71 0.92 0.18 -0.52 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 863.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.28 11 0.43 12 0.14 13 -0.14 14 -0.29 15 0.1 16 -0.29 17 0.13 18 0.66 19 0.08 2 -0.65 20 0.18 21 -0.15 27 0.15 28 0.4 29 0.15 3 -0.53 30 0.15 31 0.5 32 0.45 4 -0.57 5 -0.52 6 -0.52 7 -0.87 8 0.91 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 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 7 donor 3 2 4 18 anion 5 9 10 12 14 16 rings 6 13 15 17 19 20 21 rings 6 7 9 10 11 13 15 rings 21 3 0 3 0 0 0 0 1 12