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77.1593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240771695798258623 10074138 170 17023192698785503427 10638233 991 18060417997891087569 11070050 100 17095240294249881202 11089746 13 18339922615215444702 11991303 11 16845286176924322367 12422481 6 16805597049614016086 12596602 18 18411703145671837451 13551218 46 7925910387523780337 13878862 14 18263344942013339518 13955234 65 18043527218476958250 14347332 77 9943532898826245083 14461889 52 17749680657447620243 14528608 73 17989485229806941388 14681490 219 17917993862640882305 14739800 52 18336817624258312386 14840074 17 18272369767640309629 14848178 5 8790889579451158944 14848178 96 18410856577442125184 14931854 50 18060151942359062096 14951699 99 17749682869313261132 15183329 4 16917071057296841881 15238133 3 18335697308927351144 15510800 12 9511468848784196364 1813 80 10231756708257817754 18335252 114 18202282468917436342 19301679 30 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44 18342174462848296069 57091435 61 18408601466003147160 5718773 13 10663560162367522660 59682541 35 18187378640674869355 59682541 52 16988848241815774172 6898599 12 18129378366110029535 7918774 8 10952046783981854461 7970288 3 10087627192076090653 9658208 31 17895773854136551330 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.53 18.85 2.96 1.44 10.57 0.1 -0.09 14.51 1.48 -3.26 -0.85 -0.5 0.53 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 44 22 41 15 30 4 43 36 39 38 42 16 37 7 9 13 47 45 21 48 49 8 24 35 31 6 33 23 19 26 18 40 3 12 25 32 34 2 46 10 20 17 14 11 29 27 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings 25 2 2 0 0 0 0 0 1 2