53383348 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 8 8 8 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 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 35 35 35 36 36 36 12 13 20 31 25 35 34 36 9 10 12 14 15 13 26 42 11 13 37 14 16 17 18 15 19 20 21 38 22 39 23 40 24 41 27 24 43 25 44 25 45 46 28 29 30 47 32 48 33 49 31 50 51 34 52 34 53 54 55 56 57 58 59 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 6 11 13 37 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -2.0084 1.0559 -4.2046 -1.6634 7.5546 -1.011 -3.0645 2.4445 0.0533 -1.0194 -0.4056 -1.9819 1.2281 -2.0415 -3.0787 -0.0378 -1.4916 0.2577 -2.0682 -4.2045 -0.0746 -1.9145 -0.1651 -1.0893 -1.2513 3.7435 -5.311 4.8614 3.9064 -6.0375 -5.3232 6.1421 5.1871 6.3049 -0.9401 7.6484 0.3561 0.7922 -2.0135 1.1071 -2.8607 2.4199 0.6935 -2.7601 0.3943 -1.1199 -5.5681 4.7485 3.0908 -6.9655 -5.4686 7.0091 5.2428 0.1024 -1.0251 -1.4032 7.1917 7.243 8.7131 0.7616 -0.2949 0.3624 5.5553 -0.4718 -0.7561 -2.5322 0.0476 0.1595 -2.0853 1.5999 -0.3274 -0.0446 -2.9457 -1.3203 -2.5645 1.9802 2.5489 -4.2681 -0.9088 -3.8827 3.3093 3.878 -4.7358 4.2582 -0.0844 -1.5939 0.0284 -0.3275 -0.6854 0.4903 -0.1017 -0.4575 -0.3446 6.4731 -0.7194 -0.0352 -1.9594 1.2538 2.3134 -4.9424 0.2397 -4.243 3.5999 4.5636 -5.7618 -2.6196 0.2175 -0.4225 -0.8647 1.4576 -0.0129 -0.6445 6.5653 6.218 7.4567 -1.6773 0.1139 -0.7926 -0.8238 -1.1126 -1.9369 1.0771 -1.3947 0.6389 -0.1314 0.749 1.0341 1.1431 1.0455 -0.2626 0.0773 0.7272 -0.5861 2.0257 1.834 0.2676 1.1931 -1.4563 2.4837 1.8443 0.2779 2.0666 1.0663 0.2036 -1.9019 1.0304 -1.1602 -2.7079 -2.6975 0.4933 -1.6974 -0.8707 0.258 -2.7967 2.0678 2.3728 2.4514 -0.3645 0.8762 1.7479 3.162 2.4616 -0.3495 2.4205 -1.6783 2.0948 -1.8631 -3.2312 -3.1556 1.1421 -2.7645 0.5809 -0.8038 0.3883 -3.0677 -3.3806 -3.0414 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.1633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18040433292304976439 11115154 58 17775276193452767257 11297750 10 17756153645467000947 11445158 3 17170998882971461861 11607047 74 16695793432760506045 12058002 1 18264510436764923806 12160290 23 17841751488708490800 12293681 160 18334847321154786291 12788726 201 18338789035875103898 13149001 5 18120361305979225707 13911987 19 18186518778709219171 140371 6 18410582803220567348 14068700 686 18271816744215528302 14400156 260 18054778500237791345 14508225 48 18272367602681490200 14931854 50 18336812131380477135 15198563 99 18271802380943999869 15324884 4 17983008144632334538 15351339 4 18189314824252753443 15361156 5 17916605197230520432 15463212 79 18122071900990228384 15775530 1 17616245227638606027 15968369 26 17689985057182439700 16090146 7 17968672539950740390 16114785 44 18125183570288366224 19958102 18 18187925037260433214 20642791 239 17894627097366741944 21133410 32 16084203257900450058 21304303 282 18265062331425019117 21639891 77 18117289248790030403 23536364 44 18410007758618232311 23559900 14 18264485264599625368 283562 15 18338222761511662737 3633792 109 17896025556462769238 4015057 19 17987516081574825762 508706 21 18199208230148403382 5265222 85 17677335051213396222 5969126 39 18060418002180903868 613672 6 18269549606493646794 70634741 139 17897458396397136510 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.57 13.37 6.78 2.66 25.18 8.78 -1.14 -5.62 -16.15 -7.14 6.13 -1.33 -1.32 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1545.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 10 16 21 9 19 29 22 17 18 28 24 7 25 3 23 20 5 26 30 15 4 13 12 14 27 11 8 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 0.12 11 -0.14 12 0.63 13 0.57 14 0.18 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 36 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 7 -0.63 8 -0.55 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 3 20 27 30 31 rings 6 10 14 16 19 21 24 rings 6 11 17 18 22 23 25 rings 6 26 28 29 32 33 34 rings 6 6 7 10 12 14 15 rings 36 1 0 1 0 0 0 0 1 3