32881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 4 5 6 22 7 23 7 8 10 6 11 12 9 13 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 7 8 10 3 1 6 2 5 9 13 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 -0.2792 3.272 -2.5379 -1.4651 0.883 2.1136 -2.6632 -1.526 2.2028 -1.4379 0.9191 0.9191 2.0896 -2.7081 -3.6032 -0.851 -2.5313 -1.2633 3.1177 1.3488 2.2544 4.0486 -1.693 -0.076 0.5905 -1.6403 0.4993 0.5778 -0.091 -0.2724 1.9673 -1.5553 0.3915 1.6296 0.5389 -0.0141 -0.2318 0.1116 2.5814 2.3709 2.1149 -2.0059 -2.1316 -1.6603 0.1672 -1.9637 0.2353 -0.1307 -0.1471 -0.3111 -0.2506 0.3484 0.227 0.083 -0.0542 -1.4027 0.0501 -1.3466 1.4413 1.3205 -0.1803 -0.5219 -0.081 1.1362 0.3461 0.3139 -1.1436 0.2733 0.2099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000807100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.1543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18270107023975179521 12897270 3 18410008862060674620 12932764 1 17489576857917095148 14325111 11 18410011005428722832 14390081 3 18341046341974168232 15310529 11 18343580720370354876 19973954 147 18339080385002856544 20201158 50 18334573585482393379 20871998 184 18273498987693664575 23552423 10 18188212000677326906 29004967 10 18201717345008897440 3248919 1 18267854013138939604 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 167.61 4.77 1.69 0.63 1.42 0.08 0 0.81 -0.07 -0.7 0.04 0 -0.02 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 302.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 109 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 58 20 28 48 42 17 50 12 36 10 57 30 5 47 38 53 34 55 4 25 39 37 45 7 41 22 27 6 32 56 1 29 16 8 21 51 23 54 18 52 46 44 24 43 26 13 35 33 11 9 2 31 40 19 49 15 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.56 2 -0.68 22 0.4 23 0.4 3 -0.68 4 0.28 5 0.28 6 0.28 7 0.28 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 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 9 2 0 2 0 0 0 0 1 1