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0.5369 2.2284 1.8704 -0.9906 2.8298 2.4064 0.3559 -1.0638 -1.8469 -2.7911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3EF5900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16558744642095868288 10299344 5 18186801366119291952 10319926 262 18272358815536625073 10580692 12 18413670227365495921 10666366 153 18272369724774967580 10674148 151 18408319982779263904 11135609 187 12751245788074666037 11331351 85 18040995128865388861 11524674 6 17489300906258083831 117089 54 17897734403501496635 11719270 70 17704354368592071750 11991303 11 14418139542627443800 12236239 1 18114460171692213541 12422481 6 17917989529582902446 12592606 108 18407759248517309263 13383668 40 17987242114385500380 13617811 41 16732984215901463180 13782708 43 18200584916725540522 13914758 101 18060420188066088985 14347332 77 17967803913249394596 14347424 109 17917985101687982416 14420673 8 18410854378381985225 15131766 46 16699182079920948408 15183329 4 18113613495391869590 15230672 131 18412822465082842211 15301273 46 18060420201346363052 15352257 5 18408882932368954082 15361156 5 17676492747864505403 15439362 3 18125722284938580901 15510794 2 18131630093705341954 1577012 14 18261111932386603573 16096371 109 15626227918725838854 16994733 274 9943534011132877127 19315958 150 17561077039158640282 20105231 36 17749114378651672163 21130935 74 18338230582583539106 21150785 3 14057002719728827816 21267235 1 17967532372215547693 21585481 151 18413672417999666662 21781055 127 18058471845367840977 21792934 111 15051739655179277336 21792965 39 18272103686375325215 21814621 53 18131062787826752523 23522609 53 18042428888139333396 23569917 315 18339364180053886815 23569943 247 17896587402213977266 2748736 6 11600005470662944890 3418910 222 10881403106216451951 397830 11 17559663134817040952 4073 2 18261111932238761419 439807 62 18337393739363038702 5028188 123 18334861636296452276 5372103 7 13840851976189701334 5381727 24 17989485222324724197 6201320 215 15194736589175880043 6371009 1 12319452224968728419 9831232 110 18410854327138082358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.41 27.53 2.73 1.34 18.29 1.77 -0.01 10.43 0.78 -2.72 0.07 3.23 0.24 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1321.155 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 17 23 35 13 19 5 32 20 21 29 28 27 33 12 14 31 30 22 16 6 25 34 26 11 7 9 2 24 18 37 8 10 38 3 36 15 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.18 11 0.63 12 0.09 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.54 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 34 0.15 35 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.36 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 12 16 17 18 20 21 rings 6 25 26 27 28 29 30 rings 6 4 5 7 8 10 11 rings 6 7 10 13 14 19 22 rings 31 0 0 0 0 0 0 0 1 2