25041869 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 16 16 8 8 8 8 7 7 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 2 2 3 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 26 27 27 28 28 29 4 5 8 10 26 29 13 17 9 11 12 23 38 10 13 17 15 30 31 16 32 33 14 18 19 20 34 35 21 36 37 18 22 24 39 40 41 42 43 44 45 25 46 26 47 48 25 49 50 27 28 51 29 52 53 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.5402 4.5836 -3.4391 0.3042 0.2582 1.3067 -2.1494 2.1898 -1.5491 -0.3582 -2.4816 -2.7043 -2.3472 -1.8023 -1.4009 -4.0495 0.2174 -0.5656 -2.5383 -1.7232 -4.6526 -0.0607 2.8167 -2.0335 -0.7964 4.24 5.3806 6.552 6.2622 -2.5587 -3.4618 -2.8246 -2.0377 -0.4397 -1.2518 -4.7555 -3.9404 2.4716 -3.5059 -1.8333 -0.9199 -2.6537 -4.8175 -5.6157 -3.9926 0.9021 2.7866 2.2441 -2.6059 -0.4042 5.3799 7.5563 6.956 -1.6176 0.9034 0.6225 -2.6843 -1.8407 1.2716 -1.6256 -1.1416 -0.4225 -0.224 -2.0313 -2.437 0.7626 2.1142 -1.5818 -1.8819 1.1227 2.2887 3.2325 -1.9431 -2.6703 3.5789 -1.1491 4.5169 4.6899 -0.6676 -1.3346 -0.5453 0.6946 -3.1244 -1.6398 -3.4779 -2.4747 -2.0375 -0.4974 -1.8817 -0.8379 -0.3493 3.125 -3.0259 -1.6095 -1.4656 -3.7143 -2.2401 -2.6516 3.7391 -2.1679 -0.5024 5.3823 5.6901 -2.3406 -0.8705 1.4879 -1.0852 -0.2511 0.9995 -0.1281 -2.4923 -1.3601 0.2652 -0.9634 0.0099 -0.581 1.6226 -0.8079 0.4566 0.2341 2.6003 -1.2642 -0.8188 -0.3814 0.6469 4.0437 -2.4185 -0.5865 0.3732 0.4417 -0.1743 0.3371 0.7268 0.5403 0.0149 1.6806 1.9166 -0.4831 -1.6727 2.336 2.5747 -0.425 -1.5816 -1.5555 1.1297 4.1597 4.708 4.3671 -2.1337 -2.7099 -3.2916 -1.0644 0.7753 1.0485 0.7627 -0.3335 1.127 0.7791 -0.2254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E1BCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.1812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261385672633525570 10906281 52 18265917794780200717 10930396 42 17837168862346934738 11578080 2 17559413360946598867 12156800 1 17907816753312705217 12160290 23 18118425967650705613 12166972 35 17771335663415995143 12293681 160 18041821962115260619 12788726 201 18261658312197610186 13004483 165 18198605795816636534 13140716 1 18336559299234636305 133893 2 17764888174511682267 14068700 675 17630598127863187759 14844126 61 18409729564695745418 15361156 5 18264222335513771286 16087824 20 18270112415467904925 16992727 255 18190440694300736157 17980427 23 17987806335907865943 20101258 96 18338804510816533032 21049683 118 17903050267280232344 244849 19 13407376125970151782 283562 15 18337942433412591286 3380486 145 18129961004251025051 3380486 77 17913777390287925175 376196 1 17473554546933872205 469060 322 18272372018023720190 5104073 3 18261945251575202816 57527452 28 16271347721806942191 57527585 103 17677637339601382819 7808743 9 18268706117998397072 9981440 41 18268429027745374482 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 9.92 5.1 2.26 20.58 7.06 1.91 -4.66 -0.27 -5.69 -0.08 -2.73 -2.69 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1189.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 26 50 55 37 39 60 43 53 29 13 36 2 20 28 48 23 44 25 33 57 42 21 16 7 35 17 62 54 58 41 10 46 18 49 45 6 27 56 14 59 32 11 22 24 51 9 34 52 61 19 47 38 30 40 64 5 8 31 3 12 4 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 11 0.37 12 0.37 13 0.47 14 0.09 17 0.47 18 0.09 19 -0.15 2 -0.08 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.11 3 -0.57 38 0.42 39 0.15 4 -0.65 46 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.84 8 -0.91 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 26 27 28 29 rings 6 14 18 19 22 24 25 rings 6 9 10 13 14 17 18 rings 29 0 0 0 0 0 0 0 1 1