69736973 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 42 43 44 45 46 47 48 16 8 7 7 7 6 6 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 19 20 13 7 11 12 10 13 38 21 47 48 7 8 9 26 27 28 10 29 30 11 31 32 12 33 34 35 36 37 14 15 16 17 39 18 40 19 41 19 42 21 22 23 24 43 25 44 25 45 46 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 9 26 1 1 10 4 12 8 33 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 37 38 39 40 41 42 43 44 45 46 47 48 4.353 -2.3054 -5.5067 -2.2751 5.9061 -5.568 -5.583 -4.1557 -6.5795 -3.7012 -6.4969 -4.1371 -1.6907 -0.2085 0.506 0.4687 1.8977 1.8605 2.5748 4.7873 5.4945 4.3996 5.8143 4.7191 5.4264 -5.8768 -4.7633 -6.5224 -3.4591 -4.1264 -6.3671 -7.5885 -4.1785 -7.4722 -6.2514 -4.0594 -3.437 -1.6954 -0.0032 -0.0511 2.4378 2.3662 3.855 6.3655 4.419 5.6756 6.4126 5.677 -1.6578 -2.4145 1.0571 -0.236 0.3524 1.4725 2.1878 0.9207 0.3508 -0.0189 0.095 0.4979 -1.434 -1.4891 -2.3465 -0.6834 -2.398 -0.7347 -1.592 0.0318 0.8351 0.5419 2.1484 1.8552 2.6584 2.1248 2.9044 2.7353 1.7644 0.3884 -0.547 0.6933 -0.9938 0.2986 -0.9463 -0.3132 1.2683 0.5669 -2.9786 -0.0263 -3.071 -0.1071 -0.0642 2.7861 2.252 3.6808 0.9549 -0.594 -0.2543 0.4977 1.1756 -0.2969 -2.0255 -1.1137 0.2301 -1.3742 -0.8649 -0.2484 0.6445 1.1356 0.0864 0.0028 0.8395 -0.9125 0.7612 -0.9908 -0.154 0.1323 -0.7621 1.3714 -0.4175 1.716 0.8216 -1.9364 0.3551 0.3785 -1.4677 -2.333 -1.454 -1.1238 -0.4127 1.1031 0.8818 1.8712 1.4868 -0.5174 1.5623 -1.6035 1.4226 -1.7206 2.0914 -1.1041 2.6814 1.0902 -2.6603 -2.2987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04281A0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.7025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458349653803936599 10454371 7 18201999984576308639 10638233 991 17988923353727466185 11089746 13 18342172220279684194 11991303 11 16558462080407595039 12422481 6 17095515171808749734 12596602 18 18342176631701240051 13551218 46 10881402023789052313 13878862 14 18264751213090219662 13955234 65 18189893111160388362 14020679 6 17168429371240945904 14347332 77 9439411228475064227 14461889 52 17822300101900993931 14528608 73 17703785933685740596 14840074 17 18130785663926874733 14848178 5 8574716801637643264 14848178 96 18413387653188173200 15183329 4 15985107417997742576 15510800 12 9511467753583360148 16760501 71 18334859445747281365 18335252 114 18202281373700723846 19301679 30 8214143006086160023 19377110 9 16225767449322540898 20281389 69 18334575732944623943 20567600 234 17894912940462005005 20691028 202 18339925905577293929 21315763 87 11818995201567305324 21315764 119 14548747183243616993 21475661 188 18340481292124494184 21968339 14 15769486643320799584 22061861 79 10592040258767516265 22849339 104 14907600359863394309 23536364 44 11887682728068087795 23559900 14 18271524192049695706 249057 3 18130788915787038070 25122255 55 10159695807047150469 2748736 6 18408877438815736073 2838139 119 18272926107359045208 2916195 48 18408601444670540495 29717793 49 10447921772204581139 3004659 81 14692574273961868566 312425 54 13190342353132184997 33382 64 11097854082114701894 3472631 163 18343020012569405254 34797466 226 17561088011834782647 3986486 107 18129965420427432916 44317340 157 18060420235358240662 465052 167 8646767811617209672 5104073 3 18113613508625471042 513202 73 9367352544100843323 543368 44 18272366478206608525 5718773 13 10087383101244057652 59682541 35 18260841419141956571 59682541 52 16916791747394910668 653340 110 17970904462413824029 6898599 12 18059007427188175047 7918774 8 10231753418054055085 7970288 3 9078816490568178113 9658208 31 18113913666857923714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.53 19.24 2.75 1.41 10.46 0.04 -0.08 -14.16 -1.09 -2.53 0.7 -0.71 -0.42 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 49 3 46 23 12 29 32 31 8 42 40 39 13 44 7 9 26 25 24 45 37 38 5 47 10 43 14 48 27 21 34 30 4 15 28 36 18 17 33 16 35 6 11 2 22 20 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings 25 2 2 0 0 0 0 0 1 2