68678774 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 8 8 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 21 23 23 24 25 25 26 26 27 27 27 28 28 29 29 13 14 15 16 17 27 9 10 11 22 23 47 20 24 22 24 30 56 57 12 31 32 14 34 35 13 33 36 15 37 38 41 42 39 40 43 44 17 19 21 20 21 22 20 45 46 25 26 48 28 49 29 50 51 52 53 30 54 30 55 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 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 54 55 56 57 -9.4372 -2.2681 -0.4963 -6.9484 3.8687 1.1433 3.3493 9.4434 -5.6818 -7.0185 -8.0857 -4.578 -9.395 -8.3532 -3.2489 -0.9768 -0.0954 1.6321 -0.5505 0.7511 1.211 2.9237 5.2654 2.4208 6.0134 5.9049 0.4726 7.4009 7.2925 8.0405 -5.4081 -5.7706 -8.0298 -6.2156 -6.9227 -8.0748 -4.8489 -4.4372 -8.4529 -8.4321 -10.2411 -9.5296 -3.3425 -2.9919 -1.2149 1.9289 3.4916 2.7306 5.5279 5.3436 -0.0196 1.3112 0.7998 7.9728 7.7791 9.9865 9.9077 0.4394 0.334 2.4509 -0.093 0.309 -2.7539 -1.9855 0.5016 -0.812 0.6308 -1.016 0.1336 -0.2447 1.3625 -0.5929 0.108 1.1687 -0.4064 -1.2035 -1.4861 0.9151 -0.7283 0.3558 -2.9348 1.2195 -0.4593 3.4779 1.2678 -0.4107 0.4527 -1.3166 -1.5982 -1.7886 1.3702 -0.069 -1.5139 0.5985 0.9624 2.1386 1.8516 -0.9387 0.4762 -1.3967 -1.0224 -2.0492 1.7143 1.0879 -3.9584 1.8599 -1.1298 4.4317 3.3882 3.5221 1.9448 -1.0484 1.1268 -0.0898 1.205 -1.2532 -0.8957 -0.0695 0.5654 -0.0001 0.5918 0.0304 -0.1896 1.2076 -0.188 -0.6522 -0.0478 1.316 -0.8079 -0.8526 -0.6754 -0.0405 -0.6231 -0.2159 -0.2692 0.3669 0.4329 0.392 1.2332 -0.5011 -0.69 1.0995 -0.6348 0.1657 0.7458 -0.9513 0.59 1.2907 2.0483 -1.1645 -1.6093 0.0515 0.5473 2.2922 -0.0763 -0.8634 -1.5472 0.1692 -0.7879 -0.1323 1.0985 0.5641 1.9652 -1.1462 -0.9077 -1.389 0.3545 1.7289 -1.3684 0.6109 -0.646 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0417F47600000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.1671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113332011904605603 10050765 1 18048311155066672910 10162869 55 18337102463413149823 10165383 225 18341891909935079450 10190108 129 18410009931629279332 106641 1 17603585239912501263 10670039 82 14045750301030770067 10674148 151 17203604900783269250 10904742 90 17918274255586280607 12741549 16 17022899052114205685 13383668 251 18264759030184236997 13540713 4 17898841353637264335 13617811 41 18259993665359086236 14251764 18 18412544306606217999 14251764 46 18410855468718115874 14849402 71 18341331197338431137 15131766 46 14546451536889140256 15183329 4 11815901171050609775 15301273 46 18343022185611769167 15347591 1 17971746675339929830 15461852 350 16343975932758058149 15690457 1 12468355760481848456 15840311 113 17988641938606445977 15849732 13 18202563999169461677 18335252 98 17530679888493022410 20505436 4 17846491535071016303 21521721 280 18341326777790040714 22149856 69 18262803960627972869 22224240 67 18335699459772503995 23576562 1 11887086886785121785 24771293 8 18198892785864041092 3178227 256 18261110794209460468 4093350 32 17704075070990142006 5028188 123 17917711365898980102 5104073 3 18117267065103948761 5283156 175 12612752406950754935 5758199 1 18412543219399568203 59682541 35 17967250914064888817 9689198 14 17704071811046257555 9962374 69 17822853204084878423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.87 29.98 2.35 1.08 32.1 0.24 -0.13 5.43 -9.56 -1.28 0.12 0.59 0.34 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.019 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 6 70 25 75 33 49 26 31 71 53 30 99 59 17 89 73 80 90 56 48 66 97 57 92 79 87 84 34 62 94 37 40 12 98 18 78 76 85 54 86 72 96 41 77 46 100 88 74 28 58 67 11 68 65 43 20 24 83 13 35 15 22 60 91 5 16 63 95 61 47 3 64 36 44 55 45 29 10 93 51 32 1 50 69 82 2 4 81 14 52 42 38 19 39 9 27 23 7 21 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.56 10 0.27 11 0.27 13 0.28 14 0.28 15 0.28 16 0.08 17 0.08 19 -0.15 2 -0.36 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.1 4 -0.81 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.6 50 0.15 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 8 cation 1 8 donor 3 5 7 22 cation 3 6 7 24 cation 6 1 4 10 11 13 14 rings 6 16 17 18 19 20 21 rings 6 23 25 26 28 29 30 rings 6 6 7 18 20 22 24 rings 30 0 0 0 0 0 0 0 1 3