5389099 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 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 17 17 17 19 19 20 21 21 22 22 23 23 24 18 19 16 7 12 34 5 16 18 15 18 20 8 9 25 10 26 27 11 28 29 11 30 31 32 33 13 14 15 16 35 36 37 17 38 39 40 20 21 22 23 41 24 42 24 43 44 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 3 14 13 15 16 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 -3.1285 0.6356 3.4156 -0.6174 -0.3397 -2.2671 4.7255 4.8095 4.9576 4.1441 4.2449 2.9148 1.6073 3.9197 0.9518 0.5228 1.6714 -1.8824 -4.2971 -3.6451 -5.6903 -4.4174 -6.431 -5.8048 5.5202 4.3522 5.8641 6.031 4.5944 3.0902 4.6254 4.7887 3.2411 2.7305 4.0657 3.6654 4.9099 2.0576 2.4371 0.948 -6.186 -3.9385 -7.5107 -6.3973 -1.5767 0.985 0.2636 -0.964 -2.3037 0.7772 0.7225 0.8255 2.1607 2.1572 3.017 -0.9548 -1.1916 -2.0642 -2.4527 -0.1954 -3.7416 -0.462 -0.3178 0.874 -0.3804 2.0432 0.791 1.9881 0.0997 -0.0033 0.87 2.3868 2.3667 2.0019 2.6355 3.9487 3.2889 0.9848 -2.3481 -2.9235 -1.7996 -4.1284 -3.665 -4.482 -1.3116 2.9837 0.7643 2.8891 -0.3554 0.6129 0.7519 0.0499 -0.2132 0.2524 0.3413 -1.1766 0.7882 -1.5161 -0.2563 0.4327 0.2415 0.2975 -0.1041 0.3421 -0.3083 0.0225 -0.2052 0.1256 -0.3683 0.2986 -0.1914 0.1377 0.761 -1.7243 -1.4776 0.7651 1.8004 -1.7751 -2.3751 -0.4428 0.0901 0.9588 -0.7483 0.9192 0.6774 0.6361 -1.0796 -0.6702 -0.6251 0.5558 -0.313 0.2713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00523B2B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.668 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690842264056745794 10554248 39 18127116482498597205 10595046 47 18342452617831091511 10670039 82 18339934735871773044 10835480 77 18335132043728321701 11796584 16 13326848929196381925 12107183 9 17334780778103672611 12422481 6 17385435518744061845 12633257 1 15936692682858638668 12788726 201 17274546408603448849 13785724 45 17833827175696211434 13955234 65 18263645069659197818 13965767 371 18115569583298793072 14251764 75 17898019172802356852 14347332 77 9943809972020289371 14528608 73 18412826893209253637 14790565 3 18411983602198070873 14840074 17 17676774265722805277 15142526 21 18041277776536086018 15196674 1 18412822456861568667 15342168 16 18334576871179575070 15961568 22 17967818232005955677 17810953 82 18408041814700861644 17844677 252 18267590113432213297 18222031 100 8502381048390426576 18335252 114 18409443657703168996 18608769 82 18268149932803271787 18681886 176 18270675369125462674 19427546 62 18409167697101151195 20567600 9 18339936917646184796 20715895 44 18340484573569497584 21033648 144 18041270062632345615 21304253 335 18261115205140763660 21315764 268 18188203183383892037 22149856 69 18271537433675813571 23559900 14 18127406757041091395 239999 70 18129382609711907870 245318 6 17751094710609939972 2838139 119 18411131459027052725 3004659 81 18340768139925957146 335352 9 18410856560716034166 3472631 163 18267870652233037676 34797466 226 17417817291538842333 350125 39 18409445844142066098 4073 2 18113341933115724442 474 4 18260268555312018354 5104073 3 18260547814323235219 513532 50 18201728340842737036 59682541 52 16558757758630429029 6034566 193 18118706523525610704 633830 44 18411131424804977934 67856867 119 18338511937327850707 960060 61 12607404429400548728 9981440 41 18335703896431659739 9999458 23 18261956250338451694 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.96 14.68 3.44 0.88 11.57 1.15 -0.17 -10.64 -1.04 -3.37 -0.34 -0.88 -0.3 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.909 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 6 10 7 5 4 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 12 -0.04 13 0.03 14 0.14 15 0.37 16 0.62 17 0.06 18 0.44 19 0.04 2 -0.57 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.87 34 0.4 4 -0.06 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.51 6 -0.57 7 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 5 1 6 18 19 20 rings 5 4 5 13 15 16 rings 5 7 8 9 10 11 rings 6 19 20 21 22 23 24 rings 24 0 0 0 1 1 0 0 1 4