69159905 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 35 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 24 25 25 25 26 26 26 15 22 25 23 26 9 12 13 13 24 19 24 8 9 27 28 10 29 30 31 32 11 33 34 12 14 15 16 17 35 18 19 20 18 37 36 21 22 38 23 39 23 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 40 41 42 43 44 45 46 0.2469 -3.3186 -5.1579 1.2064 0.6626 -1.6314 2.09 3.5902 1.2806 3.9481 3.613 2.2799 0.2245 4.6454 2.0166 -1.1163 4.3676 3.0543 -2.0349 -1.5497 -3.3861 -2.906 -3.8249 -0.3048 -2.309 -5.6865 1.7137 1.95 3.9859 4.0873 1.6856 0.2872 5.0262 3.4599 5.6788 2.8583 5.1774 -0.824 -4.1203 0.0138 -2.8192 -1.7721 -1.637 -6.7558 -5.2024 -5.5562 -2.1103 -1.9424 -0.2226 0.2077 2.1605 2.6802 1.082 0.998 -0.0125 1.1917 0.0044 -0.4199 1.0418 -0.6594 -1.4973 0.6768 -1.7277 -2.1455 1.5546 -0.4973 1.2229 -0.804 0.0572 2.922 -2.7687 -0.9922 2.0731 0.9875 0.0415 1.7851 -1.0057 0.0202 1.3896 2.0872 -0.3441 -2.9759 -2.2298 -1.1584 1.8861 3.8302 -3.6212 -2.253 -3.1795 -1.1383 -1.9728 -0.4624 -1.4409 1.2635 0.087 0.4501 -0.736 -1.2595 2.5957 2.3024 1.9033 0.8284 -0.0456 -0.2345 -0.1285 -0.728 -1.1009 -0.046 -1.5808 -1.7685 -0.6446 0.5942 -0.5824 0.6414 0.0522 -1.2718 1.8409 -0.9912 2.3143 3.6795 2.6661 2.8831 2.1409 2.3622 0.7692 0.4244 -0.6044 -2.442 -2.102 1.0428 -1.0375 -1.7686 2.3017 2.6445 1.0807 -0.816 -1.0386 -1.9402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041F4BE100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.4939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17844804974881598584 10366900 7 18341338807571787774 10906281 52 18334023800162962077 11135609 12 18123474040978937383 11582403 64 16826076493201027296 11640471 11 16154283680432623668 12236239 1 16298385751514742666 12422481 6 18123457548251371024 12553582 1 18040156219199836505 12596599 1 18260840340092451849 12623949 98 17632587058324409615 12788726 201 17603864464590547801 13034934 17 18199741613066625234 13140716 1 17969501700957453977 13402501 40 18341898446042023214 13533116 47 17418093239251176599 13544653 18 18130517369956284167 13782708 43 18272369741696510182 14022347 108 18113340795286526401 15475509 8 18264216829328637957 15664445 248 18259705609923070332 15961568 22 18041283278907014636 16752209 62 17822286834741351329 17357779 13 18411697669271887999 20600515 1 18114733927969297161 20645477 70 17846779594337371366 21033648 29 18059563702899380041 21133410 90 13541610943703324923 22182313 1 18340473483219907060 23419403 2 18130518482722300114 23557571 272 18408322159789924068 23559900 14 18261399982894564092 238 59 17557110966798098796 3286 77 17704073966882281366 3524813 1 18272652312158451862 4340502 62 17346306159285564746 474 4 16126940097771255368 57527293 21 18337953523223702938 6823239 73 18335430096640095048 9709674 26 18410015437729419005 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.33 9.29 2.82 2.07 4.64 0.17 1.07 3.11 -0.5 -0.35 -0.86 -0.77 -0.11 3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 6 5 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.11 10 0.14 11 -0.14 12 0.1 13 0.41 14 -0.15 15 0.11 17 -0.15 18 -0.15 19 0.31 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.47 25 0.28 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.62 6 -0.62 9 0.37 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 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 24 cation 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 5 6 13 16 19 24 rings 7 4 7 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 1