1475337 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 36 37 38 39 40 41 42 17 17 16 8 8 8 8 7 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 3 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 19 19 19 21 21 22 22 23 24 24 26 26 26 15 18 4 5 10 15 20 25 26 20 21 36 23 25 11 27 28 12 13 16 29 17 30 16 17 19 18 31 32 20 33 34 35 22 23 24 37 38 25 39 40 41 42 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 15 1 3 18 2 20 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 36 37 38 39 40 41 42 2.3741 -0.8168 1.9859 1.1379 3.3644 -1.4778 -5.2153 -1.525 -4.0045 2.0472 2.6897 1.9017 4.0704 3.8834 1.2261 2.5 4.6687 -0.0987 4.5232 -1.1089 -2.4716 -2.7785 -3.0922 -3.7124 -4.2916 -5.7795 1.0322 2.6243 0.8228 4.6927 1.8775 5.7478 5.4296 4.7901 3.8495 -1.115 -2.3066 -2.9191 -3.9742 -6.3279 -5.0087 -6.4906 -4.155 -4.688 -1.5491 -0.8487 -1.8269 -2.2518 2.6476 -1.3963 0.9286 -0.5517 0.752 1.8139 0.8934 3.1753 -3.0023 3.0285 2.1079 -3.2101 4.4734 -2.2268 -0.3476 0.3938 -0.0592 1.4185 1.6436 2.8372 -0.3996 -1.0819 1.7118 0.0696 3.8521 2.2095 4.6444 4.4794 5.3142 -1.5399 0.1934 -0.5783 2.0187 1.9462 3.1075 3.6664 0.6023 0.5837 -0.5561 -1.5033 -0.9225 -1.6109 0.1596 0.5856 -0.8231 0.9123 0.5514 0.1176 0.6525 -0.1189 0.0233 -0.2184 0.3166 0.0292 -0.4785 -0.4428 0.5096 1.6315 -0.6822 1.5262 0.2878 -1.1325 1.2882 1.6765 0.037 0.9914 -0.558 0.3968 0.1123 -1.54 -0.2813 1.5064 2.589 -1.613 2.3908 -1.4562 -1.862 -1.0709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0016830900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.5525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17763193836047704828 10675989 125 18268146461763295649 10937287 8 18338796818192255224 1100329 8 18411703162904876450 11059845 2 18051381224009083760 12107183 9 18263064631447389960 12633257 1 18262503858536238304 12788726 201 18052521459946995011 13134695 92 17904202529432495375 13583140 156 18191316970771462379 13590594 115 17762902061169563154 138480 1 17978229353042732138 13965767 371 18040426694517362846 14251751 93 18053670462572009032 14251764 75 18341905086499760993 14713325 29 17834688466967442354 14790565 3 18192152814193724852 14848178 96 18342177756292003840 15439362 3 18412267220806853288 15848702 68 18266740186374733486 15961568 22 16106977639462122192 16988056 13 18049156666455135308 21388113 180 18334571296692729453 21475661 188 18408886200501196343 21860390 5 18057607551264571670 23558518 356 18340764948264758990 23559900 14 18120654631029409579 283562 15 17906166605007846698 474 4 18341327787001808219 5048184 11 18341334495271641864 550186 7 17406856432448042452 57124632 79 18410853231230312465 6034566 193 18337398265536037837 7808743 9 18122628511666671488 9849439 229 18335988652821341565 9981440 41 18337949107691322203 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 509.22 10.4 6.47 1.22 5.69 3.18 0.01 -15.74 -0.44 -3.05 -0.33 0.84 0.02 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1047.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 295.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 20 32 14 66 53 24 5 52 47 27 73 72 63 23 16 36 54 67 19 51 75 45 43 46 31 62 74 60 42 56 28 69 58 35 30 71 13 55 29 41 44 57 64 68 15 21 26 59 11 4 33 48 10 2 50 61 34 65 70 12 3 49 9 37 17 7 38 22 18 39 6 8 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.14 10 0.25 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 0.12 16 -0.15 17 -0.15 18 0.15 19 0.14 2 -0.14 20 0.62 21 0.12 22 -0.15 23 0.16 24 -0.15 25 0.39 26 0.28 29 0.15 3 1.21 30 0.15 31 0.15 32 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.36 8 -0.55 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 11 12 13 14 16 17 rings 6 9 21 22 23 24 25 rings 26 0 0 0 1 1 0 0 1 2