71272 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 35 17 8 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 22 23 17 18 9 20 6 8 12 7 11 7 9 24 25 26 10 13 27 28 11 14 15 29 30 31 16 32 17 33 18 19 17 34 21 22 35 36 37 38 23 39 23 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 6 4 7 9 24 3 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 -0.236 -1.8165 3.8582 1.6846 -0.2026 1.9934 1.2383 1.2384 3.5001 0.0902 -0.7169 2.1972 1.9004 -0.3445 -2.1925 1.4636 0.3462 -2.7719 -2.9887 5.2502 -4.1577 -4.3745 -4.9589 1.7094 1.454 1.5571 4.0719 3.7388 3.2155 1.5548 2.2197 2.7905 -1.2144 2.0155 -2.5495 5.5267 5.4619 5.8388 -4.629 -4.9986 -6.0379 4.7749 -1.7752 -0.5691 -0.8839 -1.5573 -1.8383 -1.5654 0.4021 -1.84 0.6267 -0.5276 -1.1662 1.5388 1.9244 -0.5165 2.8329 3.025 -1.058 0.0557 -0.4872 -1.0273 0.0865 -0.4549 -2.8386 -2.3708 -0.643 -2.0561 -2.6114 -0.7834 -0.7249 -2.2459 1.4341 2.0876 3.6793 0.47 -1.223 0.5133 -0.6434 -1.4449 0.5295 -0.4314 0.3336 -2.0026 0.9026 -0.9653 1.1894 0.1164 1.422 -0.6784 0.3981 0.1101 0.6021 -2.3011 -1.1787 0.4203 0.3889 -0.8801 -0.0757 -0.7554 1.3777 1.1916 -0.9121 1.2207 0.0759 -0.2361 2.135 1.9244 -0.5116 1.1405 -2.4263 -3.0716 -2.4849 -1.7953 1.0484 -1.2811 2.2814 1.9528 1.5781 0.2825 -1.7983 1.9914 -0.0457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001166800000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 97.7889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.534 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17317356091198825517 10906281 52 18264226810489488912 11265709 11 18335985285629940328 11578080 2 18058427868928808993 12166972 35 17312824849320439962 12236239 1 18272367564638441683 12553582 1 18337973202468414543 12730499 353 17974581500559689955 12788726 201 18336562529440660412 13004483 165 18193256525708354314 13009979 54 17845948380848078259 13083527 12 18409444791511633876 13134695 92 18337101366977995340 13140716 1 18188498002702795802 13464514 151 18192444175472500701 13782708 43 17241058690536348531 13911987 19 17967823751561039814 13965767 371 17482300135451348345 14081887 123 18195799679155555416 14787075 74 18187080672448767530 14840074 17 18342453777292835708 14955137 171 18409453604367768306 15238133 3 17970078759751854521 16945 1 18263383445962832259 17980427 23 17845643880039763348 17980427 26 17909256219986828613 1813 80 18341902852604479215 18393751 57 18194941124563741994 18785283 64 17750806638446884477 20600515 1 18272371983632073490 21041028 32 18335425629890366601 22112679 90 18267884790769263417 2255824 54 18267592475505866677 23175994 123 18040435451797741859 23402539 116 18337944606808474378 23419403 2 14431266560411748962 23557571 272 18201440212312759866 238 59 17980486985733072829 25 1 18119261794161682093 2748010 2 16608039819803039769 3286 77 17895198843793026123 34934 24 18342188794421154197 474 4 17979355584052823305 5895379 119 17845673468381046497 7471813 234 18411129230297689797 7495541 125 17603881039059104611 81228 2 18048896107858152200 84936 182 17982173623759714561 9981440 41 17258766548165278449 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 465.31 7.56 3.84 1.67 2.16 6.8 0.53 -4.44 -1.99 -1.37 0.29 -0.28 -0.8 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.597 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 5 13 28 25 14 17 15 6 24 26 2 10 11 27 12 20 7 19 8 23 1 21 22 29 18 3 16 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 0.09 11 0.28 12 0.37 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 0.11 18 0.18 19 -0.15 2 -0.18 20 0.28 21 -0.15 22 -0.15 23 -0.15 3 -0.56 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.7 6 0.37 7 0.25 8 0.1 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 3 acceptor 1 4 cation 1 5 acceptor 6 15 18 19 21 22 23 rings 6 8 10 13 14 16 17 rings 7 4 5 6 7 8 10 11 rings 23 1 0 1 0 0 0 0 1 1