9866317 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 9 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 19 22 23 23 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 17 20 21 11 12 13 9 15 22 10 21 25 14 22 20 24 10 14 31 32 17 33 34 18 35 36 19 37 38 20 16 23 21 26 24 27 39 40 28 41 42 43 29 44 45 46 47 48 30 49 50 51 52 53 54 55 30 56 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 -6.8859 1.9211 -2.5784 4.1804 -2.3851 -0.9917 -1.1533 1.7614 -1.0716 -0.6736 4.2848 5.2738 4.189 -0.3401 -3.5143 -3.4449 3.1764 5.2024 4.0461 1.1213 -2.2994 -2.3705 -4.7386 3.0749 0.1352 -4.6 6.3205 4.0305 -5.871 -5.7995 0.3783 -1.2468 5.2441 4.2187 6.2513 5.2046 5.1112 3.3504 5.3263 4.2351 4.8864 3.1298 -3.2667 -4.8335 3.8666 -0.1931 0.6977 0.7767 -4.5866 6.2554 7.3023 6.2559 3.9331 3.1874 4.9551 -6.8062 1.8457 -1.1733 2.6886 0.5269 -1.2683 1.3988 -3.0763 -3.2904 -0.9382 0.3584 -0.8377 1.3514 0.4818 -2.0576 -0.4347 0.9711 -1.6984 1.4573 1.8889 -2.1863 1.7538 -2.5859 -1.0486 -2.983 2.1052 1.7264 2.331 1.8673 -0.2798 1.1062 0.4264 0.5487 -1.2971 -0.8421 0.9586 2.3827 0.02 -0.1073 0.4911 1.8702 2.536 2.3651 -3.1338 -2.1277 -3.696 2.8511 2.6052 1.3763 2.8123 2.3922 1.9217 3.3482 2.8841 1.278 1.4364 -0.7652 0.8886 0.3848 -1.3046 0.2016 -0.0969 -0.2182 -0.5766 -0.3946 0.1608 0.7437 0.7495 0.7034 -1.256 -0.1672 0.0974 0.0058 0.325 2.2247 -1.8305 -0.0627 -0.5507 -0.5004 0.4171 -0.1482 -0.8149 0.2822 2.7722 -3.3512 0.6864 0.6297 1.0229 1.6597 0.4779 1.8408 0.3944 0.3486 -1.6339 -1.6444 2.7202 2.5355 -1.565 -1.4641 -0.7589 0.5058 -0.3238 -1.5427 -0.021 -1.3187 0.2156 3.8632 2.5132 2.3728 -3.7448 -3.7258 -3.7486 0.9495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00968C4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.724 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18262810687095145102 10906281 52 18264510429097933595 11112241 14 16700310139905391400 12107698 1 17968661497737613082 12422481 6 17967247572606868981 12633257 1 17022893601916308818 12655364 74 15970723925561194816 12788726 201 17702398268571029297 12925494 130 18049718512824215161 14395042 24 18118963835823747683 14790565 3 18410303492986605525 14840074 17 17968674799066745365 15001296 14 17896332487657902948 15297060 5 18195835018562802092 1979834 28 18408604734578806360 21792934 111 18189610558557699537 22149856 69 18339098012212882217 23559900 14 18336835173806322646 338550 245 18260833691825825820 34797466 226 16917072182894472691 350125 39 18339082575800382278 3680242 22 18261115153643269304 38570 142 17241914145200550150 4093350 32 16343706542806871080 474 4 17967257524584364934 474144 1 17677336155552631204 5104073 3 18337110068951061291 513532 50 18059586763063816214 5951187 136 17703796899154407560 7064713 232 18337665417081146332 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.47 14.67 3.69 1.86 2.6 1.9 -0.51 -9.77 6.37 -1.1 -0.66 -4.64 -1.96 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 27 67 35 42 16 66 49 20 47 26 4 29 68 8 25 58 40 53 22 63 32 62 65 59 57 6 3 18 13 52 17 41 56 38 61 55 5 45 50 12 14 44 30 36 10 54 60 51 23 28 15 46 19 31 9 2 11 33 43 24 34 39 64 48 37 21 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 0.48 11 0.45 12 0.27 13 0.27 14 0.23 15 -0.02 16 0.09 17 -0.04 2 -0.28 20 0.48 21 0.54 22 0.04 23 -0.15 24 0.08 25 0.3 26 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.81 43 0.15 44 0.15 45 0.15 49 0.15 5 0.33 56 0.15 6 -0.66 7 -0.57 8 -0.57 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 27 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 cation 3 5 7 22 cation 5 2 8 17 20 24 rings 5 5 7 9 14 22 rings 6 15 16 23 26 29 30 rings 7 5 6 9 10 15 16 21 rings 30 0 0 0 0 0 0 0 1 1