392702 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 43 44 45 46 47 48 8 8 8 8 7 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 20 22 22 22 23 23 23 24 24 24 25 25 25 18 22 19 23 20 24 21 25 7 8 32 8 9 12 26 10 11 27 28 29 11 14 13 30 31 15 13 16 17 18 33 19 34 20 35 21 36 19 21 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 8 9 12 26 3 1 7 5 10 11 27 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -3.849 -4.6722 4.2213 4.6606 -0.4779 0.0149 -0.7836 -0.0258 -1.2576 0.5036 -1.6704 1.2407 1.4587 -1.9855 -2.8168 2.183 2.6208 -3.1357 -3.55 3.3274 3.5473 -3.4874 -5.9044 4.0225 5.8153 0.0687 -1.333 0.9551 -0.7249 0.2083 1.0704 0.2129 -1.6616 -3.1354 2.0246 2.8006 -3.6101 -2.4543 -4.1493 -5.874 -6.7036 -6.1192 3.0573 4.0761 4.8169 6.6181 5.6078 6.143 -2.2829 -0.389 -1.8017 -0.3909 3.0184 0.5753 2.4262 2.0447 0.2527 2.1001 1.2093 0.342 1.058 -0.923 0.992 -0.618 0.7922 -1.1346 -0.1811 -0.8663 -0.1603 -3.3993 0.0842 -3.1405 0.3926 -0.059 3.1903 2.3473 2.118 1.7649 3.0322 3.761 -1.6681 1.726 -1.1766 1.3351 -3.1615 -3.7002 -4.2329 1.1706 -0.1614 -0.4031 -3.5224 -3.192 -3.7642 0.0883 1.4557 0.2225 -0.4395 1.4152 -0.8119 1.5403 -1.0801 -1.6017 0.2311 -2.0839 -0.851 1.0216 0.0912 -0.7326 0.465 -1.0254 0.8538 -1.1425 1.2123 -0.2646 0.6699 -0.3866 0.7902 0.3705 0.8758 -0.3618 1.2447 -2.4964 0.7952 -2.4717 -2.9266 2.0259 1.154 -0.9799 -1.7466 1.5887 -2.0627 2.1386 1.4319 0.1697 0.1204 0.7457 1.5803 -0.0805 -0.7093 0.7302 -0.7807 1.9218 1.4028 0.2143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005FDFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.7596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17916859253695468444 10764073 3 17414168914589872029 10948715 1 9223235130604109029 11370993 144 17774726346605776546 11552529 35 17560508620551879903 11640471 11 12319453255755350845 11796584 16 17748829622615235707 12553582 1 18259707795750018959 12596602 18 16558465391764536930 12633257 1 18131347544153338321 12670546 177 12757153480470407355 12714826 92 17895191069722638853 12892183 10 17774719865299602010 13103583 49 18341615953368858771 13140716 1 18127987484681042443 13544653 18 18412821395650997964 13583140 156 17489294326183381161 13911987 19 14420429834624208142 14341114 176 18060425694166358178 14787075 74 18335698395100428888 14790565 3 17694219272118656352 15064986 96 16773527607073277470 15163728 17 11239737299971742635 16945 1 17846213401436092141 17349148 13 14996562838178760776 17980427 23 16415193512328378761 1813 80 18040442083079482612 18186145 218 11819271139961600940 19141452 34 18342459253339370571 200 152 16153703202770492576 20600515 1 18271539640898996021 20775530 9 18118399540965417646 21033648 29 18270670979663663593 21421861 104 17836659887095027635 21756936 100 15769195272480981792 21857420 4 13486502660514619443 22122407 14 15769780186364737139 22393880 68 11891323266543045386 23227448 37 10014707576526499931 23559900 14 17559422243097314109 2838139 119 9871755710587099394 314173 85 18334011687816805365 4325135 7 18259987094022335656 463206 1 17603861234543176515 474 4 12175628394836834817 5104073 3 18128259085258817539 56633871 153 18341341002775258323 7097593 13 18058729255262321287 7970288 3 17603589638144214451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 10.34 3.02 1.55 1.19 1.4 0.28 6.31 -5.18 -0.59 0.5 0.43 -0.54 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.79 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 25 0.28 3 -0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.9 6 0.29 7 0.41 8 0.27 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 12 13 16 17 20 21 rings 6 9 11 14 15 18 19 rings 9 5 6 7 8 9 10 11 12 13 rings 25 2 0 2 0 0 0 0 1 1