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0.3339 1.4386 1.4451 0.2302 1.8416 0.3438 -0.5811 1.0025 -2.7392 -0.0466 -0.1362 1.7017 0.4863 2.153 -1.8096 -2.0233 -3.2346 -0.9829 -0.0102 1.9845 -2.1588 -2.9624 -4.0339 -2.9262 -2.8874 -0.5093 0.3369 1.5476 2.0209 1.6556 -0.2811 -2.375 -2.4322 -3.3394 -0.8416 2.5477 2.4634 3.1868 -0.2654 2.4051 0.7199 1.3229 2.442 2.3702 0.9026 -2.5149 -3.0539 -3.5705 -0.5569 1.2194 -0.105 0.4436 1.5256 1.9349 2.9443 2.0283 2.6498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03725A0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.8444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17313096423833142233 10928967 22 18410851028080842676 11513181 2 17480002109067894068 11578080 2 15912769534489081640 12166972 35 17531251647440094788 12422481 6 18272942613398359853 131258 38 17823132488158971602 13383668 40 18114183065198240603 14279260 333 18042676201536710226 14395042 70 16765963916378177737 14840074 17 18409453570277178517 14955137 171 18341905060539279757 15001296 14 18198058282197437245 15021287 119 18413099567908978578 15274700 232 16250806250378145946 15297060 5 17560227021089312851 15968369 153 18056489567235649945 16112460 7 18342739633052390120 19319366 153 18040442109640284648 20764821 26 18410568514012339340 208703 8 18334293150050948362 21796203 349 18264510445766893040 25019877 29 17489866029312125622 392239 28 18114473257871671219 463206 1 18409161121716964204 50677037 204 18200010941981480400 563151 248 17915759754545879903 6287921 2 17772476685901972221 9896288 288 17914343368125302824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 15.57 5.03 2.72 4.23 1.8 -0.99 -8.18 9.57 0.63 -0.54 -2.07 -1.55 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1643.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 17 11 10 5 9 19 8 6 4 12 15 14 16 18 2 3 7 13 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 5 1 3 3 0 0 1 824