4391746 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 8 8 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 18 18 19 20 21 8 11 10 12 9 13 27 14 20 31 13 21 17 20 17 21 9 10 22 23 24 25 26 12 15 16 14 17 18 28 19 29 19 30 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 8 1 9 10 22 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 1.7232 3.7167 -0.9464 -3.0419 -2.8329 -5.2085 -5.0816 1.3972 0.0031 2.43 3.0504 4.0147 -2.3009 -3.1833 3.4234 5.346 -4.5369 4.7571 5.7161 -4.2815 -4.164 1.3985 -0.2809 -0.0051 2.1693 2.5105 -0.6139 2.6814 6.1007 5.0488 -2.1823 6.7531 -4.438 -4.5438 -0.092 1.6984 0.441 -1.7802 1.7076 -1.5408 0.7648 1.0381 1.5071 2.1381 -0.4222 0.4414 0.5533 -0.5017 -1.678 0.0328 -0.3773 -2.0806 -1.2285 -2.3627 1.7413 0.7021 2.3777 1.8035 3.0291 2.4319 -0.4481 -2.3512 0.6935 -3.0605 -2.2195 -1.5462 -3.3834 2.6809 0.3508 -0.7096 -0.2735 -0.6561 0.4915 -0.1904 0.5701 -0.47 -0.0799 -0.2634 0.2702 -0.2538 0.005 -0.1967 0.7499 -0.3392 0.0858 0.6767 0.128 -0.634 0.7388 -1.5167 -0.6826 0.9762 -0.8442 0.7911 -0.6303 1.1706 -0.7571 1.0435 -0.9578 0.0685 -0.953 1.1253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043034200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.1496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.104 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18338519741341397708 10616163 171 18341897424003505799 10622 236 18126829702763366791 11405975 8 18343302569735677153 11796584 16 18201723924930436966 12107183 9 17978513035601127753 12236239 1 18412547604555623256 12596602 18 17917710214905688992 12633257 1 17988373611004364481 12839892 36 17989488524099988703 13167823 11 18410575101848222855 13533116 47 18338234993783898985 14341114 176 18413393124544088768 14420673 8 18198066880495467894 14576447 43 18334857221486699038 15188451 53 16127797695545373679 15196674 1 18410574002341902326 15250474 111 18411693313790713662 15352361 1 18409445890653639222 15537594 2 18187368675375088450 15788980 27 17894630335719140860 17492 89 18265614471394422043 17834072 33 18408888446996029932 17844677 252 18343026609312403536 17857418 61 18410570690943235679 1813 80 17458632193990760988 19489759 90 17131830928915484865 20028762 73 18411694371070378890 20281475 54 18409444791063033148 20645477 70 18040995168036129192 21065198 48 18412547634457019997 21267235 1 18410019844192018551 220451 1 18409739443231464492 22646028 1 18410011052467758229 22950370 63 18409168783985625340 235170 7 14923941206832977778 23522609 53 18118434811447803996 23559900 14 18270389616202978649 239999 70 18201443601727726300 3004659 81 18333729122097749354 314194 84 18259989245415706042 351380 3 18333730195771261642 4073 2 18115594884275615160 4214541 1 18412263922034398165 46194498 28 16805883017015495526 465052 167 18341898493793026702 5104073 3 18201442514563054081 559249 180 18410853227436205871 573450 72 18343302561377532513 57483677 66 18409730655612117928 633830 44 16950003621140562873 67856867 119 18339923822180493128 7495541 125 17988922301476342160 7970288 3 18191862319801724762 960060 61 17822016419368588876 9709674 26 18188776166058981515 9981440 41 17254557613180336417 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.53 14.44 2.42 0.79 0.14 0.38 -0.03 5.6 -0.67 -0.48 0.06 -0.01 0.05 -1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 879.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 78 72 42 15 76 38 7 21 77 45 74 81 73 12 47 35 24 3 71 51 43 46 28 34 48 37 57 80 33 27 53 20 50 36 82 6 16 19 14 55 39 22 26 29 4 54 30 62 59 5 17 23 18 49 60 31 63 65 40 32 58 61 10 52 2 79 25 13 70 8 67 41 11 56 64 9 69 44 66 75 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.28 11 0.08 12 0.08 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 0.48 18 -0.15 19 -0.15 2 -0.36 20 0.04 21 0.47 27 0.4 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.27 32 0.15 33 0.15 34 0.15 4 0.03 5 -0.62 6 -0.57 7 -0.57 8 0.28 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 13 cation 3 4 6 20 cation 3 5 7 21 cation 5 4 6 14 17 20 rings 6 1 2 8 10 11 12 rings 6 11 12 15 16 18 19 rings 6 5 7 13 14 17 21 rings 21 1 0 1 0 0 0 0 1 8