1048482 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 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 11 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 24 25 25 26 26 2 3 8 17 24 27 23 11 11 12 13 14 15 16 22 23 43 27 14 28 29 15 30 31 32 33 34 35 18 19 36 37 38 20 39 21 40 22 41 22 42 24 25 26 44 27 45 2 2 1 1 1 1 2 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 1 1 1 2 1 2 1 1 1 1 2 1 1 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 -7.6042 -8.1695 -8.1272 5.1482 3.0122 8.3728 6.3896 -5.9143 -3.0841 2.5259 7.1103 -5.1544 -5.2361 -3.7552 -3.8353 -1.685 -7.5975 -0.9311 -0.9901 0.4634 0.4043 1.1311 3.3614 4.8193 5.8512 6.9875 6.5068 -5.07 -5.6617 -5.7962 -5.1657 -3.816 -3.1974 -3.3308 -3.9068 -8.641 -7.0784 -7.1595 -1.43 -1.524 1.0171 0.8472 2.9844 5.8361 8.0257 0.194 -0.9884 0.7376 0.3163 -2.428 1.6547 2.6046 -0.0295 0.0023 -0.1331 1.5666 1.1672 -0.6812 0.7435 -1.126 -0.0313 1.4894 1.156 -1.2537 1.1223 -1.2875 -0.0994 -1.2552 -0.9683 -1.8124 -0.9727 0.3124 1.8978 1.6388 -1.5626 0.019 0.1022 1.6426 -1.5284 -1.9281 1.6953 1.1647 2.3966 2.1192 -2.1979 2.0556 -2.2707 0.7735 -2.889 -1.2738 -0.0201 0.5914 -1.2538 0.0322 -0.1965 0.1847 0.2331 -0.1902 -0.0097 -0.0391 0.1598 -0.65 0.9654 -1.0872 0.5527 -0.0161 1.192 0.0618 -0.1018 0.0542 -0.1093 -0.0313 -0.1185 -0.0758 -0.1301 -0.0474 0.0499 0.1618 -1.4975 1.2927 1.8049 -1.9758 -1.3731 1.4398 -0.1928 1.4467 2.0935 0.7757 0.1418 -0.178 0.1183 -0.1813 0.0246 -0.2172 -0.0579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000FFFA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114179757287257194 10299344 5 17846495924379067575 10638233 991 17346880074396228648 10835480 77 18408321086116372916 11181472 205 16844744010385976969 11315181 36 18342458137249091473 11374522 174 17536886838324285404 11638347 137 16950276292272418386 12236239 1 17274820221701192551 12516196 113 18413388722060178985 13073987 5 17241320266301380051 13885169 127 18334295332458914533 14170010 4 18259987080710062196 14251764 18 17917711297147945129 14251764 46 18410573976561529539 14849402 71 18271527580478095401 14933364 13 18409167701284660020 15183329 4 16443068274732002603 15419008 47 17894624851051958941 15461852 350 16774075190192395245 15510794 2 18187367632067489066 15849732 13 18334013891235391815 16120349 18 18412822516521826684 17093844 174 17676489437589451857 18006028 8 18131349692106516977 18608769 82 18335139821660913123 195137 175 17775290448037915897 20157964 124 18412262823076600022 20238998 120 18114181921550796957 20281389 69 18260265226854827732 21130935 74 18335988558859887171 21150785 3 17847057787927198647 21267235 1 18411704248745268006 21315763 28 18410291368151302638 21521721 280 18411702079908207010 21792934 111 18341038645788250744 220451 1 16630238143344339607 22224240 67 18186239528515343371 23559900 14 18340480170462933433 249057 25 12540983941094485775 249057 3 16370733646961753879 255183 451 17558281921582426390 335352 9 18411418419304670231 34797466 226 18060142025067897446 4073 2 18260270784453474986 4325135 7 18202002127701256796 4339292 15 15792025528215856979 4340502 62 17312822663192733802 444735 82 18261397775751561148 4463277 17 18410856551139616738 5758199 1 18410576175980716547 59682541 35 18186808001959893563 6328613 192 18272373083106531451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.36 27.18 1.91 0.82 2.9 0.29 0.02 7.46 -1.73 -3.05 -0.13 1.39 0.11 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.997 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 10 53 74 41 50 11 40 15 56 42 25 44 57 70 21 7 36 76 33 64 71 48 29 5 59 6 9 19 49 65 43 55 61 2 20 73 46 3 72 28 8 75 47 37 32 17 38 16 78 14 52 51 26 30 24 13 66 35 39 22 58 63 67 27 31 23 34 69 45 54 60 68 12 77 4 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.33 10 -0.55 11 0.96 12 0.36 13 0.36 14 0.37 15 0.37 16 0.1 17 0.11 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 cation 5 4 24 25 26 27 rings 6 16 18 19 20 21 22 rings 6 8 9 12 13 14 15 rings 27 0 0 0 0 0 0 0 1 2