2811010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 17 9 11 7 15 14 6 8 18 14 20 17 9 10 12 11 19 13 13 21 22 15 16 17 23 24 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 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 -3.028 -2.5363 3.0391 1.3715 -0.5255 0.689 4.3084 -1.6584 -2.8602 -1.558 -2.6593 -3.9617 -3.8611 1.5842 2.8882 3.9405 4.8276 -0.5569 -0.6388 0.8783 -4.9054 -4.7274 4.0876 5.8262 -2.8024 3.3972 0.6817 -1.739 -1.1792 -0.5674 1.2283 -0.4486 -1.0876 0.9382 1.6861 -0.3397 1.0471 -0.9158 -0.204 -0.3133 0.6186 -2.1898 1.4676 0.0847 -0.8222 1.6172 -0.9466 0.8802 0.1968 -0.2861 0.8205 -1.0791 0.8024 0.7999 0.676 0.3782 0.0732 0.2674 -0.1488 -0.3431 -0.4542 -0.1924 -0.1576 -0.9595 -0.3935 0.8443 0.5057 1.5535 -0.5848 -0.7799 -1.8212 -0.7114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AE48200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.4696 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 32.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335697204772333237 10608611 8 18341049631676172984 10646746 165 18410012118057361164 11715629 250 18336547101543125613 12107183 9 17684073700671823018 12173636 292 18265048034085519989 12390115 104 18127142883547163825 12403259 415 18059296564971597168 12596602 18 16588027960953265184 12788726 201 16664610165830990194 13675066 3 11530478956608055070 14251764 38 18335985363098412916 14790565 3 18052822443145485065 15961568 22 18119244215188314852 1741750 31 18265050228629126737 18186145 218 18060430101166859010 200 152 16988846072546033475 20300324 65 18410292527697514079 20510252 161 18341051796957057313 20645477 56 18337961090998035457 20645477 70 17275112687156517878 20871999 31 18339911693746367263 22169311 14 10881408629385339431 22182937 141 18270408174498299377 23114952 82 17843974636705329551 23227448 37 18409728486849202445 23402539 116 18261949751498687598 235170 7 17846510226773177100 23557571 272 18339089275653685743 23559900 14 18341612573562204434 3268164 11 18335695078800062055 351380 180 18410289233700373104 3545911 37 18409170999809078390 4028521 119 18335979787992712821 474 4 17458070356523312036 5281201 14 18130797737279929532 9709674 26 18342743974699641919 9925002 15 17551790751731877311 9981440 41 18259981556944413139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.91 9.4 2.72 0.87 8.66 0.99 -0.04 2.09 -1.11 -3.65 -0.13 0.42 -0.08 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 47 12 76 53 49 71 61 67 68 32 50 39 66 56 70 5 72 8 45 41 17 36 14 27 78 20 62 43 21 55 30 65 48 46 42 54 40 24 15 69 6 34 44 51 77 19 64 63 29 25 2 16 23 28 59 52 10 7 33 57 58 38 35 37 26 3 9 31 4 73 13 11 75 74 22 60 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 0.71 15 0.05 16 -0.15 17 0.14 18 0.4 19 0.15 2 -0.18 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.02 4 -0.57 5 -0.52 6 -0.41 7 -0.41 8 0.1 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 3 7 15 16 17 rings 6 8 9 10 11 12 13 rings 17 0 0 0 0 0 0 0 1 3