3235919 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 16 8 8 8 8 7 7 7 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 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 21 21 23 23 24 24 25 26 26 26 27 27 27 12 19 11 22 26 17 22 7 11 12 17 29 10 12 10 11 13 14 15 28 16 30 16 31 32 18 20 21 22 33 34 23 35 24 36 25 37 25 38 39 27 40 41 42 43 44 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 0.2388 -1.7472 1.3284 0.9449 2.1593 -0.8978 0.357 -2.2671 -3.2197 -3.3488 -1.8939 -1.1146 -4.3186 -4.602 -5.5597 -5.7017 1.2024 2.5164 0.2637 3.1729 3.0355 1.3646 4.4057 4.2683 4.9534 2.3171 2.1425 -4.2276 0.5387 -4.73 -6.4169 -6.6694 0.4283 -0.6907 2.7575 2.5503 4.9389 4.6989 5.9141 3.3163 2.1947 2.884 2.2443 1.141 1.3263 -2.9615 4.5553 -0.9524 3.5922 -0.9434 -1.5008 0.9685 -1.1364 0.2101 -1.7849 0.3855 -1.8586 0.8217 -1.233 0.1046 -1.466 -2.1331 2.6148 -2.6451 -2.2179 3.6129 -3.2712 -2.8439 -3.3706 5.5863 6.5408 -2.9018 -1.9751 1.8647 -1.7885 0.5904 2.1536 3.1498 -2.5804 -1.7928 -3.6821 -2.9149 -3.8567 5.138 6.1272 7.3436 6.0106 6.9834 1.4655 -0.2816 -0.5318 -1.52 1.3894 0.5194 0.6509 0.7644 -0.0891 0.2812 0.0325 0.8642 -0.5656 0.1656 -0.6742 -0.3095 -0.4341 -0.2382 0.2039 -1.3375 1.0363 0.4599 -1.1536 1.2203 0.1254 -0.441 -1.603 -0.8548 1.5284 0.4457 -1.0435 -0.3949 -0.7748 0.209 -2.3387 1.9086 -2.0059 2.215 0.2685 -0.477 0.504 -1.5645 -2.5557 -1.591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031604F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.5835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339079406720971427 102385 1 18194967563818322171 107951 10 17404030708691048948 11045515 52 18267024942511234192 11833330 49 18195809565784979954 12166972 35 18114751429839715759 12236239 1 17969788479602336899 12788726 201 17901106313257293514 13257819 37 17401210465618449053 133893 2 18198644270160041697 13540713 4 18042405902159575995 13540713 5 18059299868228728659 13941206 138 17688874558969674692 14114211 68 18050579731418781505 14508225 48 18270394971551994631 14955137 171 18123496920100269027 15163728 17 17831305260940728325 15198563 99 18050849914293371380 15439362 3 18337388361399514505 15463212 79 17110710723179282856 15775530 1 18118417369358417667 15878777 1 15527653737177858696 15961568 22 18411416194907132666 167882 2 18339078319297511201 1813 80 18342172211547188667 20600515 1 17844256129062239137 20642791 239 18266481921569848602 21033650 10 17615436678850580422 21133665 82 17907017628157914180 21304303 282 16967420727148317356 22849339 104 16825325909074675684 23366157 5 18336823212168948203 23402539 116 18057597673188320215 23559900 14 18342448253759710403 23576562 1 18338223887742543781 23929065 36 17832688090444679986 24771750 20 18048043148960015092 255183 313 17408541545354241705 3298306 158 17912083064122955008 345986 75 17607228875619147346 4017518 198 17984419922421926376 4058900 60 17976269250302223100 4394409 98 17973461072684705308 4409770 3 17616526268333158528 469060 322 18053118228461745739 9981440 41 17760082221818277217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 10.2 8.05 1.29 6.24 21.48 0.05 -12.36 1.52 -10.79 3.16 -1 0.43 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 57 32 46 56 30 26 52 13 62 59 39 55 40 65 7 60 64 25 24 50 34 54 20 51 70 31 42 66 12 38 23 21 41 44 45 22 67 5 61 14 11 37 16 35 58 69 19 63 33 15 28 43 29 49 48 36 10 68 27 17 53 6 47 3 9 8 2 18 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.37 10 0.18 11 0.54 12 0.65 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.29 2 -0.57 20 -0.15 21 -0.15 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.15 29 0.37 3 -0.43 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.12 7 -0.43 8 -0.63 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 18 20 21 23 24 25 rings 6 6 8 9 10 11 12 rings 6 9 10 13 14 15 16 rings 27 0 0 0 0 0 0 0 1 2