67562673 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 17 16 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 19 20 21 22 22 23 23 24 21 24 6 20 17 8 9 11 13 17 33 34 10 14 13 25 26 12 15 12 17 27 16 18 28 19 29 20 30 19 31 32 21 22 23 35 24 36 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 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 -7.316 -4.8279 -2.1587 1.3812 2.158 -0.8774 2.5861 2.7222 1.2925 3.4807 2.5327 3.3518 -0.1689 2.6201 4.1719 -0.9426 2.1237 3.3147 4.0793 -2.185 -3.3603 -3.4983 -4.8265 -5.653 1.4252 1.642 3.8197 2.0254 4.7714 -0.6307 3.2556 4.6101 3.1926 2.3177 -2.6979 -5.1528 -0.697 0.5777 1.6414 3.165 0.4187 1.9714 3.278 -0.8305 0.8296 -0.8203 1.2161 0.4774 0.8465 -1.9571 -1.9908 -0.2158 2.5764 -3.1065 -3.1253 0.3364 -0.2941 -1.6038 -1.8957 -0.7977 0.137 1.7945 0.8107 -1.9621 -2.0193 -1.2302 -3.9996 -4.0311 2.8677 4.2456 -2.3333 -2.8645 -1.0546 -0.0536 0.9354 0.1175 0.5146 1.3599 -1.8303 0.3862 1.6009 -0.7863 -0.5334 -1.3557 1.2273 1.2099 -1.1571 0.7285 -0.7069 0.8223 -0.3427 0.5619 0.0805 -0.3231 -0.7482 -0.653 2.439 1.9826 -2.2721 2.1165 -2.0625 0.5254 1.4392 -0.6237 -2.5318 -1.9766 -0.3214 -1.1048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406ECB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17842571647637980974 10378564 45 18187916262689174701 10498660 4 13695882397424632327 10622 236 17319851651908705010 10928967 22 17845658191441220919 11069576 57 18342454850623736198 11315621 136 18337392763271546510 11578080 2 18125710190005584808 11640471 11 8213848250701246552 11796584 16 17917437505740983781 12549972 3 13899686653046986672 12553582 1 18044393629686796682 12892183 10 10663819698249786413 13083527 12 18189324698798791730 13533116 47 18410854404352203823 14347332 77 18201993336261787581 14576447 43 18412269411218789366 14863182 85 18200587124823819786 15183329 4 18060702793557792005 15420108 30 17116642038834591065 15842332 3 18128000574861010208 17349148 13 17632579340647673983 17818456 19 18057897839973460417 20369508 70 17489300923506206065 20388580 30 18412544301414374058 20626108 58 18269553854015816490 20645477 70 18410575119255055803 20775438 99 18195509614207965667 21599406 157 17972009683008016367 221357 26 18113615643118046141 235170 7 17531516702741417991 23522609 53 18057350434234573009 23559900 14 18411693309869870539 238 59 18188224207291010586 25222932 49 17129004260292145031 2838139 119 14059577866736337294 3004659 81 18412823573400240631 34797466 226 17313384587065215287 4017518 198 15379062811044045122 444735 86 17838322331428375583 46194498 28 17967811673748623925 5281201 14 18187358827252254173 59682541 52 18336251432511879007 633830 44 17967244330623673259 7164475 11 18411417276479924657 7471813 234 18188779315003212854 7808743 9 11386955296929151614 7970288 3 18200031720538269686 8988823 20 16343408596952060947 960060 61 18340204184944712359 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.95 12.77 3.49 1.43 22.85 0.62 0.01 -8.24 5.5 -4.81 0.56 -0.79 0.41 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 27 45 68 64 63 40 61 62 44 77 14 39 59 67 18 41 72 11 57 37 53 46 56 35 54 22 69 51 30 20 17 78 76 32 66 8 71 42 16 19 49 12 58 74 38 26 43 73 75 52 3 47 65 60 50 24 5 70 7 34 55 23 9 10 36 29 4 13 25 33 2 15 31 48 6 21 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.12 11 -0.24 12 -0.15 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.08 20 0.14 21 0.04 22 -0.15 23 -0.15 24 0.16 27 0.15 28 0.15 29 0.15 3 -0.02 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 4 -0.57 5 0.05 6 -0.41 7 -0.8 8 -0.15 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 5 2 21 22 23 24 rings 5 3 6 13 16 20 rings 5 5 8 10 11 12 rings 6 8 10 14 15 18 19 rings 24 0 0 0 0 0 0 0 1 2