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0.6407 -0.1527 -0.1245 -0.6959 -0.9077 -0.3892 -0.0155 1.0879 -3.3486 0.0703 -0.3253 -1.0081 0.531 -1.9914 -0.0794 -0.2647 0.1251 2.0744 -0.1681 -0.2448 3.1955 2.0445 2.4302 3.6958 2.4292 -1.3838 -2.8514 -2.2728 -2.5958 1.6578 1.0464 -3.3522 -1.9817 -1.9093 -1.0841 2.1217 1.3697 0.8643 0.9274 -0.784 -0.7097 1.2633 -0.9272 -1.7712 -0.1772 -3.3379 -3.3326 -4.2817 -0.66 -0.242 -0.2206 0.727 1.4639 1.5923 0.0329 -2.0127 -2.7856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F8C26C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.8686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11146851 88 18333452049330655074 12838863 1 18410844460928472146 13122387 1 18194703496106204488 1361 2 18412262874125733545 14117953 113 18412266116746719420 14394314 77 18341048502032021224 14747281 78 17605256400052992549 14950920 106 17459195247451198010 15274700 208 17201900718306621264 15328829 1 17560260050442568745 15444296 7 17774429611995346783 20764821 26 18337964492433104268 21344244 246 18195236948931138271 3298306 158 18408893914616160829 4394409 98 18041553650801667033 463206 1 18335995211305104192 469060 322 18272647965467211303 6371009 1 18408882927704656794 6669772 16 18195242459031384933 9961470 85 17982437497622427128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 14.27 6.62 2.35 3.57 4.51 0.51 -2.63 1.84 -1.96 0.02 0.07 -1.65 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 459.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 36 39 31 43 30 16 11 24 7 48 18 20 45 5 23 33 9 35 19 14 34 37 38 8 40 42 15 32 21 41 28 27 4 13 2 6 10 17 46 12 29 25 26 44 50 49 47 22 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 3 3 3 3 0 0 1 824