60129682 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 60 61 62 63 64 65 66 8 8 8 8 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 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 1 1 1 2 2 3 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 21 21 23 23 23 24 25 25 26 28 28 28 29 29 29 30 30 31 32 32 33 34 36 36 36 37 37 37 14 47 18 48 20 22 24 55 27 31 60 34 35 15 28 29 27 56 57 35 36 37 14 15 16 38 20 22 18 39 17 40 41 21 23 42 19 43 20 27 44 22 24 25 45 46 26 26 30 31 49 50 51 52 53 54 32 34 33 33 58 59 35 61 62 63 64 65 66 1 1 1 1 2 2 1 1 2 1 1 2 2 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 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 13 14 15 16 38 1 1 14 1 13 20 22 1 1 15 10 13 18 39 3 1 17 16 23 21 42 2 1 18 2 15 19 43 3 1 19 18 20 27 44 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 60 61 62 63 64 65 66 -4.0364 -1.7938 -4.1847 -2.3853 -0.4144 -4.8398 1.639 4.0466 6.3539 -2.6744 -2.8855 4.685 -2.2267 -2.854 -3.0379 -0.6973 0.0258 -2.9628 -2.9057 -3.4058 -0.5093 -1.958 1.5575 0.1698 2.1909 1.5384 -3.6508 -3.4591 -2.8735 3.4827 2.1974 4.1214 3.4775 4.2038 5.1917 3.2859 5.5882 -2.3628 -4.0943 -0.4674 -0.311 -0.2358 -3.8266 -1.8657 1.792 1.9773 -4.4188 -1.8318 -3.2612 -3.1931 -4.5379 -2.7667 -3.8658 -2.1053 -1.301 -3.2845 -1.9022 5.1206 3.9877 2.2516 3.2313 2.6582 2.9052 5.2434 6.6122 5.5751 -0.656 2.2378 -1.7154 -2.7619 -3.5772 -0.4028 -3.9053 0.9816 0.9296 3.2516 0.1094 2.3689 0.8426 -0.564 1.8718 0.8949 -0.2274 1.61 0.1165 -0.7875 -1.5268 -1.7213 -0.1305 -2.4067 -0.9447 -2.0729 -0.0941 4.1902 3.4993 -0.6025 -2.8058 -1.3501 -2.4486 0.5446 1.3124 2.7854 3.1547 1.0488 1.7248 0.8152 1.8666 -0.1304 2.0807 -0.1937 0.9331 -0.4869 -1.5432 2.1435 5.2196 4.183 4.0193 4.5689 3.1918 3.0194 -3.6722 0.0032 0.3564 -1.1122 -3.0236 -4.2686 3.8325 2.1927 2.6919 3.1127 2.7755 4.1911 -1.9367 1.5619 0.5066 -2.0613 -0.1152 2.6957 1.4892 -1.8967 0.0216 -0.8322 3.7969 0.8374 -1.3268 -1.134 -0.4996 -1.0664 -1.823 1.02 1.3869 0.2727 -1.3083 -1.5701 -1.7442 -0.5574 -0.6426 -0.1019 2.6731 -0.033 -2.2586 -0.21 0.8999 0.7748 1.3314 -0.7521 0.0874 0.8495 1.6647 -2.3962 -0.776 0.0007 -1.397 -2.8866 1.5074 1.5603 -1.6493 -2.6945 -1.8213 2.5286 -0.3572 1.0276 -0.13 -2.479 -2.6083 -2.872 -0.4985 4.7237 3.753 1.1265 2.1002 2.1512 0.5369 0.1861 1.8708 2.7019 1.6145 1.3151 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395819200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.3855 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18266737064714640288 11582403 64 17248064538078615805 12788726 201 18200292403994525623 12892183 10 18041571255735586711 13140716 1 18117832205765212094 13224815 77 18187650171747488406 13583140 156 18262805038358575456 14114206 34 16702017548034680177 14739800 52 18127665293372161520 14840074 17 18339657736208221461 14950920 106 17749390313120427954 14955137 171 18049163259884523130 16067690 210 16200162001419078968 16112460 7 17841715411590405640 17974551 9 17752772324813910561 18603816 31 12758242023174241912 19304152 47 18260267482066917372 20764821 26 18199731583949276248 20775530 9 15000554236737874547 21987440 362 13608640320754600762 22122407 14 18267862787667773081 23559900 14 17842552938517574022 3552219 110 17773878774219282879 376196 1 17612857220149971477 392239 28 18264772228164868474 460360 51 18337111151282514190 469060 322 18116434932628719355 50150288 127 16119416268267177456 5081480 168 17057550049319939660 5104073 3 18041554724975949546 6004065 56 17897463894140002467 6086070 43 18053651491654308654 9981440 41 18188198828381746125 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.68 10.97 4.61 2.58 10.38 1.5 1.49 6.81 3.75 0.46 0.27 -2.92 0.06 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1514.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 17 98 60 81 57 27 43 96 102 46 39 75 48 20 12 33 73 35 86 90 18 8 112 61 63 79 42 111 100 11 52 36 51 83 44 24 93 76 74 19 104 64 101 58 40 47 34 65 7 91 105 55 66 72 31 107 16 97 49 28 9 23 21 32 69 77 109 38 78 29 82 10 95 3 99 59 13 84 70 25 50 45 2 53 15 68 108 26 6 67 106 5 22 62 4 41 37 92 103 94 89 85 110 14 88 71 54 56 87 80 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.81 11 -0.8 12 -0.66 14 0.4 15 0.27 17 0.14 18 0.28 19 0.12 2 -0.68 20 0.45 21 -0.12 22 0.49 23 0.14 24 0.05 25 -0.14 26 0.03 27 0.57 28 0.27 29 0.27 3 -0.57 30 0.09 31 0.08 32 -0.15 33 -0.15 34 0.48 35 0.63 36 0.3 37 0.3 4 -0.57 47 0.4 48 0.4 5 -0.53 55 0.45 56 0.37 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.45 7 -0.53 8 -0.57 9 -0.57 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 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 19 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 13 14 15 18 19 20 rings 6 13 14 16 17 21 22 rings 6 17 21 23 24 25 26 rings 6 25 26 30 31 32 33 rings 37 6 3 3 0 0 0 0 1 1000