16399132 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 9 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 14 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 29 30 30 31 31 32 15 16 31 54 9 9 10 11 16 15 18 21 13 20 39 29 12 15 33 13 19 34 14 35 36 14 17 18 20 22 37 38 23 24 25 26 40 41 27 42 29 43 30 44 28 45 31 46 47 28 48 49 32 32 50 51 52 53 2 2 1 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 10 6 12 15 33 1 1 11 6 13 19 34 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 -2.9456 -0.8772 -7.8829 4.0198 2.1345 -0.5705 -3.2233 1.6898 3.0529 -1.0924 0.7172 -0.2192 0.9926 0.5641 -2.4943 -1.3027 1.0245 -2.6865 1.8772 1.7279 -4.6059 0.9168 1.9318 2.8871 2.327 -5.5903 1.5114 2.2048 2.9965 3.9517 -7.0433 4.0065 -1.2352 0.5468 -0.8173 0.4947 -2.6395 -3.3114 2.1152 -4.7981 -4.7373 0.3794 1.1489 2.857 2.8678 -5.3887 -5.4415 1.4304 2.6589 4.7381 -7.2925 -7.2361 4.8511 -8.8008 -1.4149 2.38 1.0627 4.2822 3.3663 0.6724 0.5344 -2.1269 3.5056 0.1484 0.2111 -0.8893 -1.1702 -1.7087 -0.3718 1.6692 -3.0507 1.8638 1.1596 -3.2883 0.2712 -4.0922 1.8912 1.2983 -4.5202 0.804 -5.3288 -5.5373 2.7613 2.1685 0.5489 2.9 1.004 0.184 -1.5196 -0.3548 2.4461 2.3774 -2.0064 0.7019 -0.8136 -3.9451 1.7791 0.7336 -4.6842 0.3547 1.882 -6.135 -6.5059 2.2759 1.0502 -0.5235 3.568 0.8872 -0.859 2.1508 -0.924 -1.912 -2.5645 0.5777 0.3907 1.3664 -1.7209 -0.717 1.1638 -1.4563 0.6856 -0.5038 -0.3917 1.2428 -0.5632 0.6654 0.9078 0.6235 0.7519 -1.5063 -0.2786 1.8599 0.9102 -0.2808 -1.2308 -0.0405 -0.5129 1.6256 0.1014 0.4391 -1.3912 2.2494 -2.1229 -2.0966 -0.2593 1.4021 2.2755 1.7411 0.8433 -2.4388 -1.0212 2.7879 1.8362 -1.2619 -0.4248 -1.9551 0.1528 2.3671 1.0419 0.2054 0.2907 -0.6552 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA3B1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.0076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.358 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18052821635849641895 10554248 39 18268133281568512941 10721379 63 18197235675532298997 11505856 67 17471018450349950493 11578080 2 17680426654461113908 11763715 3 17472445161129180726 12788726 201 17399233543833169646 13140716 1 18271513290863146314 133893 2 18195832689873311425 14400156 350 18187638120059141885 14790565 3 18123745628560182611 15082195 135 18262240998222699661 16991981 162 17398980634315044005 1813 80 17979075981360145739 19319366 153 18272364308757442173 20771845 171 18407757045811061733 21049683 271 18266742368714401342 23366157 5 18338527322069055289 23559900 14 18188218577000367787 27425 322 17843389928522114733 4017518 198 18341618148988703326 4058900 60 18337403724381065785 6679774 75 18262221280170496514 6786 2 18050601661067984162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.27 9.97 7.22 1.8 28.24 7.28 -0.43 -5.16 -0.65 -13.58 -2.71 -1.48 -1.42 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1344.99 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 5 35 60 10 29 59 20 15 61 34 31 42 19 53 4 48 9 38 68 58 64 7 57 50 17 41 45 25 24 11 44 23 51 49 30 22 32 54 39 6 63 3 47 26 46 27 2 62 52 40 16 28 37 18 8 66 14 21 33 43 65 67 55 13 56 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 0.36 11 0.62 12 0.18 13 -0.33 14 -0.18 15 0.57 16 0.57 18 0.36 19 -0.14 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.68 30 -0.15 31 0.28 32 -0.15 39 0.27 4 -0.52 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 53 0.15 54 0.4 6 -0.66 7 -0.66 8 0.03 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 cation 1 8 donor 5 8 13 14 17 20 rings 6 17 20 22 25 27 28 rings 6 19 23 24 29 30 32 rings 6 6 10 11 12 13 14 rings 6 6 7 10 15 16 18 rings 32 2 1 1 0 0 0 0 1 1