49791305 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 8 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 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 12 16 5 15 19 16 18 31 17 7 8 11 10 12 9 13 16 15 17 14 25 26 14 27 28 29 30 20 21 32 33 34 22 35 23 36 24 37 24 38 39 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -0.0032 -2.8884 5.7814 -2.5612 5.6331 1.6092 2.2213 0.2421 -0.7227 3.6385 2.0587 1.2013 -0.2534 1.1117 4.6168 -2.1381 4.3221 -3.8705 7.0915 -4.9418 -4.0888 -6.2314 -5.3785 -6.4498 3.1123 1.1634 -0.9508 1.4463 4.5901 3.9275 -1.8542 7.0202 7.7429 7.4696 -4.8531 -3.2629 -7.0666 -5.5486 -7.4538 -0.7477 2.1851 -0.7561 0.0189 -1.7772 0.7907 -0.4798 0.5721 1.5735 -0.7538 2.0995 -1.376 2.8673 3.1282 -0.1103 1.2963 -1.7709 -0.5218 -0.4388 0.2511 -1.8262 -0.2807 -2.358 -1.5852 2.3361 -2.4416 3.6977 4.145 0.7224 -2.5107 -0.6168 0.4155 -0.1938 -1.3117 1.2669 -2.4392 0.32 -3.3736 -1.9992 -0.3953 -0.6559 0.2924 0.185 -0.5687 -0.0251 -0.189 -0.1607 -0.0668 -0.1307 0.2226 -0.4105 0.1798 0.3222 0.5874 -0.2152 -0.8237 0.1789 0.8085 -0.2692 0.6223 -0.2742 0.6173 0.1687 0.3276 -0.5872 0.2691 0.5119 1.2768 -1.5063 0.5472 1.4861 -0.0341 1.3465 -0.6268 0.9741 -0.623 0.9623 0.1647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C14900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.5603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341883122632335418 10076449 9 17846788395495364334 10411042 1 18411421704427332004 11796584 16 17530685424268296939 11963148 33 17975129065413431442 12035758 1 17916848198116696746 12107183 9 18270696268699842121 12166972 35 17894634747251882596 12516196 113 18413389830161676450 12760667 363 18413108360255237159 13402501 40 18410576188823718991 13540713 4 18337371821443787837 13685833 64 18409171030364505419 13740256 8 18410013234342825557 13862211 1 18409729539110758954 14787075 74 18260837003345707536 14955137 171 18131072632129372180 15183329 4 13767921312765730602 15196674 1 18337674226090504453 15352361 1 18410858754779638407 15927050 60 17694221475752675676 17138139 8 17458622367079480690 18335252 98 18341897381845000006 20028762 73 18130787910242594391 20374829 77 18260829306743252971 20567600 70 18408603694811716122 21033648 29 17417231157351691499 21049683 271 18337677524710836412 21267235 1 18412830175012556742 21623969 137 17918276428865995726 21682296 61 18130514036993487319 221490 88 18337393837350421917 22224240 67 17060050458535711510 23198884 109 14851606575036195647 23522609 53 18120126993949572725 23559900 14 18335978774897570929 249999 5 18126282180343008904 2838139 119 8790881856794064299 3004659 81 18040434412267625255 329604 57 18335708243054185196 335352 9 18409729552544086005 3421961 26 18341332296375032345 350125 39 18411419544027257140 465052 167 18342745138714757494 5104073 3 18057598764563161986 5718773 13 18267020734377714087 59682541 35 18272079531610154138 59755656 215 18334575707312691303 636775 8 18341061714427428014 7495541 125 18336269032306643172 8863177 126 17970360428134437315 9709674 26 18045785847957796715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 15.97 2.89 0.77 0.69 1.77 -0.02 -12.28 -1.9 0.39 -0.1 -0.23 -0.12 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.996 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 7 2 11 3 10 4 5 6 9 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.28 11 -0.15 12 -0.01 13 -0.15 14 -0.15 15 -0.3 16 0.54 17 0.14 18 0.12 19 0.26 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.71 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 8 12 rings 5 3 5 10 15 17 rings 6 18 20 21 22 23 24 rings 6 6 8 9 11 13 14 rings 24 0 0 0 0 0 0 0 1 2