59959435 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 8 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 22 22 22 23 23 23 10 3 8 15 33 14 41 42 6 10 11 9 12 8 9 17 10 24 14 25 18 26 16 19 22 18 19 20 21 23 27 28 29 30 31 21 32 34 35 36 37 38 39 40 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 -1 3 8 7 10 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 35 36 37 38 39 40 41 42 -1.7266 0.4886 1.5532 -6.5417 -3.0452 -3.0485 -0.6701 -0.5703 -1.841 -1.8007 -4.2 -4.2336 4.9938 -5.3723 2.7299 5.0672 0.5456 -5.3896 3.8251 2.8033 3.9719 6.1534 6.3076 -1.9268 -4.1915 -4.2717 0.8797 0.2822 1.3344 -6.2981 3.763 1.9704 1.6736 4.0124 7.0269 6.4056 5.9336 6.1991 7.1549 6.5399 -7.3925 -6.5306 -2.0342 -0.5653 0.2587 -1.3635 -0.3312 0.9897 1.3793 -0.0177 1.8142 -0.8884 -1.1176 1.5189 0.4681 -0.578 -0.0688 -0.7212 2.2522 0.7378 0.7943 -1.2581 -1.5842 1.4078 -1.0927 2.8307 -2.1446 2.543 2.4824 3.2455 1.9275 1.1691 1.7208 -1.954 0.8436 -2.5146 0.9185 1.7654 2.2902 -2.0531 -1.1894 -0.3417 -0.9725 -2.3184 1.0956 1.2328 1.258 -0.534 0.1255 -0.331 0.2259 0.7364 -0.2641 0.679 0.0615 -0.858 -0.0847 -0.4653 0.5664 -0.8101 0.2799 -0.9245 0.6035 -0.1589 -0.8473 -0.0324 -1.5541 -0.6391 0.4183 -1.2224 1.2948 -0.1146 -0.4016 -1.3373 1.1698 -0.2104 2.0795 -1.4075 0.4105 -1.0359 0.5788 -2.0702 -0.8676 -2.3162 -0.9161 -0.2011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392E88B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18114457864535068364 10670039 82 17603868845636148476 11719270 70 18271802403309904918 12011746 2 18412543206292737103 12236239 1 16805316682590908043 12516196 113 18060135457546346168 12596602 18 13829838119798515958 12616971 3 13830125118203116873 12633257 1 14476953510703587781 12788726 201 18339637832855460424 12954195 1 18270965618224363305 13402501 40 18413389838920559166 13533116 47 16271924922272173642 13668630 136 17346604054101843286 13685833 64 18059858385143007887 14528608 73 18113335306223376436 14573314 32 18411417297748448053 14790565 3 17545881530291010573 14840074 17 17346598581938858021 15082195 135 18189069702274739036 15131766 46 14977387522836239305 15183329 4 18339643343292719203 15348495 7 9150878486519816702 15537594 2 16988837285290781910 15575132 122 16877938287866473869 15961568 22 17968380160680573468 17870717 6 18411141316419946495 1813 80 14836123256467476640 200 152 17346881130715180616 20645477 70 17917716769163341614 20871999 31 18335703801841801033 21267235 1 18336265734932341595 21637258 2 16271922680093406310 22061861 79 17918273138646259518 221357 26 18341891887579463176 2215653 11 18272079488170214637 2297311 6 18411419506036929845 23522609 53 17130733705877920729 23559900 14 18340199795024490512 2767999 5 16008746918253142748 2838139 119 14273451487671887543 2871803 45 18412266117057942746 3004659 81 18041274358296395914 335352 9 18335129918141003405 3472631 163 17023193759889883526 34797466 226 18341054103048566084 351380 3 15410892950964999822 4325135 7 18409166645234518868 46194498 28 18337389443514768292 465052 167 16702303476976410860 5283173 99 18335419015445643108 542803 24 16008751303583530688 56616090 284 18342740680512122472 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 15.62 1.96 1.1 4.07 0.31 -0.03 -2.89 -6.44 -0.17 -0.09 0.45 -0.2 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 991.467 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 4 6 3 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.48 11 -0.15 12 -0.15 13 -0.14 14 0.1 15 0.1 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 4 -0.9 41 0.4 42 0.4 5 0.09 6 0.03 7 -0.12 8 0.44 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 13 15 16 19 20 21 rings 6 5 6 11 12 14 18 rings 6 5 6 7 8 9 10 rings 23 0 0 0 1 0 1 0 1 110