68977055 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 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 1 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 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 9 16 7 9 29 14 38 39 24 26 9 10 11 14 15 12 13 16 12 27 13 28 30 31 17 18 32 20 19 33 19 34 35 21 36 22 37 23 24 25 40 41 26 42 43 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 20 16 36 21 22 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 3.1497 -2.6984 3.8112 5.3921 -6.9202 1.5253 5.1875 -1.09 2.8885 1.2852 0.4578 -0.0224 -0.8497 5.9598 5.7686 -2.4532 7.3132 7.122 7.8941 -3.5601 -4.8285 -5.976 -7.1631 -5.906 -8.229 -8.0582 2.0835 0.6228 3.4597 -0.1895 -1.6472 5.2471 7.9269 7.5762 8.9479 -3.2934 -5.0725 5.9773 4.4249 -7.2738 -5.0276 -9.1637 -8.8592 1.645 -2.5363 -0.1028 -1.7581 2.1302 0.1126 0.1626 -0.8583 0.6186 -1.2427 0.9824 -1.728 0.4969 -0.6476 1.2543 -1.3644 -0.3664 1.5358 0.7255 -0.4469 -0.8805 -0.0618 -0.6543 1.322 0.1438 1.5184 -1.9655 2.0414 -0.888 -2.7878 1.2024 1.9273 -0.9894 2.3847 0.9445 0.5465 -1.8988 -2.3297 -2.0162 -1.7355 1.869 -0.2961 2.1849 1.3509 1.011 -0.0681 -1.7694 -0.6135 0.6993 -0.2732 0.6913 0.7025 0.4724 0.9222 0.4685 0.9182 -1.1055 0.372 0.6863 -1.2924 0.1849 -0.6473 0.2481 0.2014 -0.2282 -0.6441 -0.2313 -1.0448 -1.0113 0.3331 1.1036 -0.6026 0.2942 1.1311 1.0362 -1.9381 0.6877 -0.7926 -0.0889 0.4939 -2.3651 -1.6458 -0.6632 0.095 -1.3731 -1.3137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C819F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11891334248842999225 106641 1 8790881878590641062 10669705 176 18407759240333920407 10670039 82 18410009906450514209 10835480 77 18271528714749952896 10951579 204 18190754041823782708 11135609 127 18266177413391269124 11386260 185 18130782408152143560 11456790 92 12901817351341352028 11973863 73 13829865612691396967 12670543 26 18342741805746250107 13177829 20 11963394042067745533 13540713 4 17983009243774346523 14150022 121 11602809182581158719 14251757 52 17603585222737984852 14294032 229 17531805736470602268 14849402 71 13262978332872363575 15183329 4 18342177739090691603 15188451 53 13614524052102562690 15198563 99 18342466893834067356 15461852 350 18410853309341706855 15510800 12 12391231677425818229 15706992 2 15719685285340601037 1577012 14 18040989627807951003 1818759 1 14045745949769488861 190975 80 8646480813143757489 19841028 212 13613978664096901284 21095123 293 16370728123322445988 21130935 74 9222969070391949180 21150785 3 17489870444437797447 21344244 246 16630255714161381030 21585482 111 18042398025237587021 21792961 116 18412832386905260643 22149856 69 10737556160280135063 2215653 11 18059861679488458130 22224240 67 12179843905602128753 23559900 14 18059573658643868440 23576562 1 18265891548572223709 3009799 131 18343585157203427560 3092352 35 16660361501949167082 3633792 109 18201723946331537616 3711267 37 16805328773235583781 4073 2 17676489441436728675 474113 269 18339643314484209470 5104073 3 8141548802485639471 5219985 9 14764630815332018851 5758199 1 16949999227704913521 5937810 71 18271810065336616361 59682541 35 8502368923645093758 59682541 52 17989208127450063206 5969126 39 15626227892681767801 59755656 215 18410575067557283706 6081469 158 18335709317655787726 68570916 9 11747522551714630019 9953998 17 10881399829804367461 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 27.11 1.88 1.21 10.18 0.17 -0.21 -10.24 -13.64 1.06 0.13 -0.8 0.11 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1107.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 57 90 86 10 9 48 88 5 55 6 74 51 91 98 47 4 59 22 65 101 79 62 38 17 32 63 37 53 45 61 56 78 24 31 69 42 12 72 68 60 49 13 14 44 64 87 73 70 58 41 11 67 77 26 36 19 85 35 21 34 28 27 83 8 3 66 29 16 81 7 82 71 52 46 39 25 33 50 96 99 89 97 76 18 20 80 84 23 92 40 100 1 95 93 30 75 15 54 94 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.18 22 0.03 23 -0.15 24 0.16 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.09 7 0.12 8 0.09 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 6 5 22 23 24 25 26 rings 6 6 8 10 11 12 13 rings 6 7 14 15 17 18 19 rings 26 0 0 0 1 0 1 0 1 2