3749 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 49 50 51 52 53 54 55 56 57 58 59 60 8 7 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 32 13 8 14 13 14 16 6 31 7 31 7 60 9 10 13 11 33 34 12 35 36 12 37 38 39 40 15 17 41 42 18 43 44 19 45 46 20 21 22 47 48 23 49 24 50 51 52 53 25 54 25 55 26 27 28 29 31 30 56 32 57 32 58 59 2 1 2 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -2.8657 -3.7323 -2.5174 2.9573 3.428 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-1.154 -1.891 -0.585 -0.8617 -1.5989 -1.0842 -0.7819 0.4754 -1.7834 0.7291 -1.5296 1.5361 -0.2734 2.2625 0.9458 0.6668 -0.9202 2.2642 2.7474 0.9757 -0.0221 -0.0647 1.4264 -2.1655 -2.9013 0.1626 -1.3411 1.0488 -0.4962 -0.9811 -2.2916 -0.4072 -1.6642 -0.1076 -0.4641 -1.7777 -2.7695 1.7023 -2.31 -0.0759 3.9363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.7607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18336560335255535801 11007060 377 16226626190211802558 11069576 57 15141500520744255850 11135926 11 13623529031212698208 11377469 6 17458635574557401127 11545043 162 18342176652780385574 12128747 34 18127413354199886255 12422481 6 17489593406526229481 12596602 18 17895474842496166516 12788726 201 18115039592744656985 131258 38 17033324882961413459 13583140 156 17775000159170947046 13782708 43 18272940418644419382 14068700 675 18114467876483708607 14178342 30 18334582295871105999 14705955 166 18341892966006736185 15001296 14 16517936392126337658 15081414 286 16702019795299120184 15131766 46 16556766723608982977 15183329 4 16371273520504689727 15484559 13 13416306041087678236 15537594 2 16515405178898832739 15721738 202 18338528555194466380 16067689 68 17826208746048262306 17138139 8 16226611943489218674 20028762 73 18262807400739509022 20554085 129 17977375041832049557 21033648 144 16128072538923786344 21033648 29 17988911246188194000 21315759 148 18411420614170251042 21315764 371 17168410684154583208 21792934 111 18130796698525870699 21792961 116 17703236101538394542 23522609 53 17388008333694455620 23559900 14 18043255836909827815 3004659 81 17459189745608523807 3459 110 17274257395431852719 376196 1 17624971639401983133 392239 28 17489315242964736907 4169191 19 15481801607830734338 463206 1 15864913295512185731 508706 21 18271232829556791461 6009941 240 18198345057574825476 6086070 43 17130122249059106492 6371380 46 17617386082136485015 9896288 288 18337119968898397319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 622.79 14.48 4.3 2.44 9.91 5.48 1.38 -5.37 1.8 -12.19 0.76 2.43 0.03 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 4 15 17 11 10 37 26 27 20 38 34 28 39 25 7 12 35 29 31 21 19 3 32 36 33 24 2 6 14 5 8 13 9 23 30 22 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.57 13 0.57 14 0.45 15 0.06 16 0.44 18 -0.14 2 -0.7 20 -0.15 21 -0.15 23 -0.15 24 -0.15 27 0.05 28 -0.15 29 -0.15 3 -0.42 30 -0.15 31 0.46 32 -0.15 4 -0.71 49 0.15 5 -0.23 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.57 60 0.27 7 -0.42 8 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 22 hydrophobe 3 4 5 31 cation 5 2 3 8 13 14 rings 5 4 5 6 7 31 rings 5 8 9 10 11 12 rings 6 18 20 21 23 24 25 rings 6 26 27 28 29 30 32 rings 32 0 0 0 0 0 0 0 1 2