69238355 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 7 7 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 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 20 27 7 9 10 8 11 39 11 19 14 19 28 31 8 33 34 35 36 13 37 38 15 16 12 14 17 40 41 42 18 21 43 22 44 20 45 23 46 25 23 24 47 24 48 49 50 26 51 28 52 53 54 55 29 30 56 32 57 32 58 59 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 25 19 51 26 52 28 2 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 -0.0901 -2.7858 -1.1034 1.0045 2.9543 4.8153 -2.1578 -1.7291 -1.9459 -4.1669 0.2841 0.8238 -2.0285 2.2053 -4.9664 -4.7418 0.0506 2.7814 2.3134 0.6524 -6.3408 -6.1163 2.0193 -6.9158 3.1289 2.6728 -1.4868 3.5032 2.9266 3.7498 5.5842 5.1051 -1.2626 -2.7603 -2.6127 -1.0911 -2.1759 -0.8996 -1.7057 -1.3675 -3.0374 -1.709 -4.5806 -4.1802 -1.0078 3.8495 -6.9637 -6.5648 2.5029 -7.9858 4.1853 1.6166 -1.9204 -1.9866 -1.6726 1.8682 3.3361 6.6336 5.7655 6.5362 -1.5795 1.5893 0.5838 1.9229 -2.7418 -0.299 0.3264 -2.7779 -1.6881 1.7209 2.9874 -3.4888 3.0389 -0.5453 -2.9389 4.1609 4.2892 0.7561 5.3969 -0.6532 -3.047 5.4608 -1.9041 -0.4452 -1.7069 6.395 -2.9242 -4.1595 -5.2796 -3.8535 -5.1324 -0.4529 0.3842 0.4944 -0.3533 -3.4448 -2.4884 2.3022 -4.3616 -3.8354 -2.8273 0.4565 -3.8657 4.0884 4.3665 0.2366 -4.0203 6.4191 -1.9879 -0.275 -1.8754 7.4004 5.82 5.9859 -4.2705 -6.2656 -3.6848 -5.9914 0.0588 0.3147 -0.5552 -0.2723 0.188 0.109 0.5431 -0.7763 0.3011 0.1021 -0.2988 -0.0927 1.6383 0.1547 0.1151 -0.1229 -0.1255 0.366 -0.0274 0.0889 -0.0967 -0.3348 0.3349 -0.3218 0.0102 -0.1811 -0.1994 -0.1603 -0.4083 -0.3778 0.1302 -0.104 1.1622 1.1525 -1.4034 -1.3551 -0.5371 0.138 -0.1603 1.6396 1.8773 2.4512 0.2663 -0.1501 -0.3364 0.5607 -0.0909 -0.5111 0.5042 -0.4879 0.2043 -0.3787 -0.1822 0.5876 -1.1983 -0.6211 -0.5667 0.3481 -0.075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04207E530000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.5439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.919 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338797806167076206 11062273 19 18264213680953845788 11719270 70 18123464144962363272 12107183 9 18198635350203836889 12788726 201 17904509332084318110 13785724 45 18342184314944422359 138480 1 18410857676700947926 14790565 3 17402049397116643197 14866123 147 17762899862198769097 15320467 1 18266741457495649222 15400415 2 17618503629128573045 15483637 11 17834115238988866078 16992752 21 18267877086500359094 18365409 1 17544769932455764150 19319366 153 17840305854445609877 19427546 62 17546164563812789877 21133410 32 16373298812185555890 21133410 58 18339067264469534055 23559900 14 18266458904929851771 23845131 108 17331675155307117088 3103668 31 17975979761216855061 404807 14 18267027163706210659 4403749 210 17256520250025376809 44426701 170 18053079750668035869 5309563 4 18339641135891311742 563151 97 17619903302866876351 613672 6 18122031283568834526 6695519 79 17331422259570114547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.77 12.79 11.86 0.77 18.77 13.81 -0.13 -21.5 0.71 -14.55 -0.16 0.26 -0.32 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.572 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 15 88 28 24 16 48 75 13 58 21 51 5 91 56 46 87 29 89 4 63 7 22 61 72 68 55 40 71 52 23 34 82 83 53 59 17 70 78 60 18 73 20 62 14 86 66 42 54 1 43 19 25 11 8 33 57 30 47 31 49 37 27 2 76 35 50 38 90 69 64 44 26 85 36 74 9 3 67 45 79 41 10 65 84 39 77 6 12 80 32 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 0.1 11 0.41 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.65 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.18 27 0.28 28 0.34 29 -0.15 3 -0.87 30 -0.15 31 0.16 32 -0.15 39 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.37 8 0.37 9 0.37 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 10 1 1 acceptor 1 2 cation 1 3 donor 1 6 acceptor 3 3 4 11 cation 3 4 5 19 cation 6 10 15 16 21 22 24 rings 6 12 14 17 18 20 23 rings 6 4 5 11 12 14 19 rings 6 6 28 29 30 31 32 rings 32 0 0 0 1 1 0 0 1 3