9593827 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 16 9 7 7 7 7 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 2 3 3 4 4 4 5 6 6 7 7 7 7 8 9 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 8 13 18 10 13 5 13 36 19 20 24 8 9 25 26 10 12 27 28 11 14 15 29 30 31 16 32 17 33 18 34 18 35 20 37 21 22 38 23 39 24 40 41 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 -1 4 19 20 37 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 -0.8183 -4.9422 -0.2683 1.6072 2.5305 4.4371 -3.516 -2.1276 -4.1215 -1.6426 -2.494 -5.5619 0.2697 -2.9492 -2.8659 -3.7762 -3.6929 -4.1481 3.7643 4.8323 6.1553 7.1375 6.7709 5.4197 -4.1477 -3.5604 -3.5222 -4.0843 -6.198 -5.6331 -5.9554 -2.6675 -2.5196 -4.1307 -3.9826 1.9472 4.0487 6.4325 8.1865 7.5194 5.0815 2.8856 -3.973 0.3738 1.8116 0.808 -1.0731 2.2774 1.7795 2.6156 0.4965 -0.6566 3.0918 1.5692 -1.0981 -1.3353 -2.2184 -2.4556 -2.8971 1.1913 0.2143 0.6243 -0.3512 -1.6873 -1.9932 1.5296 3.168 3.3938 1.7356 2.321 3.995 3.3241 -0.5812 -1.0041 -2.5627 -2.9843 2.7664 2.2549 1.669 -0.0711 -2.4646 -3.0204 0.4334 -0.0975 0.1672 0.2404 0.1074 -0.1471 0.4709 0.3724 -0.9055 0.2291 0.1447 -0.8054 0.265 -1.0976 1.3053 -1.1794 1.2234 -0.0189 0.1005 -0.0343 -0.0405 -0.1713 -0.2898 -0.2722 0.9662 1.1113 -1.3939 -1.5582 -0.3589 -0.1912 -1.7999 -2.0119 2.2814 -2.1465 2.1266 0.3218 0.1956 0.0528 -0.1807 -0.3927 -0.3614 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009263E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.8699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338515360390989865 10119406 146 18338800014291631839 10254770 206 17397816887578953930 10391435 84 18342168931188790794 10835480 77 18412538813312151552 11545043 162 18202279217347722440 11796584 16 18339642235987553384 11809386 21 18334289881438729450 12616971 3 17095254600965493124 12633257 1 15697441164510081734 12643181 29 18339077074036472706 12760667 363 18341332292433356347 13540713 4 18199451337618380225 13911852 28 18053099816285639383 14347332 77 18337956799866803493 14790565 3 17762056536791360225 14866123 147 18411706495910008483 14950920 106 16415200143309316082 15042514 8 18411704288059740017 15250474 111 18189325789415186130 15849732 13 17677056733380539717 15927050 60 18265046943380305755 17492 89 18339641273356125548 17780758 139 17632305570325308778 19301676 85 17979919302399644383 21703447 108 18194669591465968128 23424784 1240 18130802122774439574 23559900 14 18342728616398232160 4015057 19 17845636110582004273 4073 2 18410292498170956336 44062 13 18410012117646118900 484985 159 18343867723481749939 5081480 168 15357989983533969748 5104073 3 18202001028226747816 513202 73 18335429023404926931 559249 180 18410009892895238021 59755656 520 18336820876234838253 6431902 208 18411138069588733442 6669772 16 18196373611799054727 70251023 43 18050845817400569945 7970288 3 18196653123206337350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.56 17.04 4.22 0.96 31.79 1.45 0 5.91 2.85 -8.57 0.17 -1.15 0.24 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 997.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 16 27 48 46 17 35 33 19 59 52 44 22 42 38 57 54 23 11 28 10 37 29 24 20 43 25 39 49 55 2 15 14 26 61 53 41 40 58 34 47 50 51 13 9 62 63 12 8 60 31 45 3 7 36 18 6 21 30 4 32 56 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.17 11 0.05 13 0.46 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.3 2 -0.19 20 0.4 21 -0.15 22 -0.15 23 -0.15 24 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.06 38 0.15 39 0.15 4 -0.44 40 0.15 41 0.15 5 -0.49 6 -0.62 7 0.18 8 -0.14 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 8 1 12 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 3 3 4 13 cation 5 1 3 8 10 13 rings 6 11 14 15 16 17 18 rings 6 6 20 21 22 23 24 rings 24 0 0 0 1 1 0 0 1 2