2136893 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 9 8 8 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 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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 11 12 12 12 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 28 28 29 30 30 30 31 31 31 32 32 32 27 17 30 18 32 7 11 12 6 10 13 8 14 10 15 10 11 13 33 16 34 35 19 17 36 18 37 20 21 18 22 23 27 38 28 39 25 40 26 41 25 26 31 42 43 29 29 44 45 49 50 51 46 47 48 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 -0.4987 5.2591 4.5551 0.5561 -0.6687 -2.1126 1.5977 1.275 -1.1554 -0.1366 -0.7682 0.9173 -2.385 2.9612 2.2555 1.1159 3.9473 3.5958 -3.7341 0.1967 2.2162 -3.9567 -4.8217 -6.3192 -5.2433 -6.1083 0.3814 2.4008 1.4836 5.9318 -7.6951 4.9573 -1.4771 0.0956 1.7656 3.3036 1.9864 -0.688 2.9372 -3.1573 -4.6787 -5.3966 -6.938 3.2589 1.6272 -7.8904 -8.4503 -7.821 5.9343 5.4587 6.9668 5.7308 5.3738 4.1106 -4.269 0.762 3.0809 -0.4286 2.965 2.7884 0.4329 1.6267 0.9872 1.9245 -0.1014 -1.6428 1.6425 0.173 2.5122 -2.7883 1.0565 2.2208 1.1146 -2.9974 -3.6221 -0.2681 1.9851 0.1036 -0.7713 1.4819 -4.0594 -4.684 -4.9025 -0.0058 -0.4347 4.1176 -0.8046 -1.9266 -1.4986 -0.7202 3.4213 -2.3893 -3.4623 -0.9828 3.0626 -1.8471 2.1737 -5.3405 -5.729 -0.5687 0.2429 -1.3992 0.5223 -0.9867 -0.1517 4.7131 3.6943 4.7699 -2.0833 0.5809 -0.7679 1.0367 -0.9177 -0.8934 0.594 -0.1016 0.114 -0.3375 0.774 1.7632 -0.3132 0.8082 -0.5569 0.8098 0.3531 -0.3261 -0.1115 -0.2101 0.9599 -0.0683 0.0414 0.2757 0.1243 0.2342 -1.0955 0.0746 -0.9532 -0.4142 0.4808 0.1254 1.1922 2.4371 2.4416 1.3209 -1.0879 -0.3473 1.7566 -0.2323 0.0171 0.1453 0.3534 0.1853 -1.6429 1.5494 0.0683 -0.023 -1.3729 -0.5267 -0.093 -0.3671 1.0448 0.3617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00209B3D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.6789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18124583438803355654 10906281 52 17968394393758638473 11014199 57 17763744291249821376 11135926 11 18410003343639648869 11181472 205 18268994194947048673 11421498 54 17988648454345926769 11445158 3 17605557863158769901 11488393 25 18266190434692679322 11719270 70 18410006646095024345 11963148 33 18260823826413457083 12156800 1 17753642287762783143 12788726 201 17761479692903261170 1361 2 18408887373027404640 13692114 37 18267292317474595139 14028597 1 17703239433636626345 14790565 3 18337954613765840689 14863182 85 18335144176140163551 15274700 242 18046323478704293058 15927050 60 18341614883854040894 16728300 4 17534596267723514178 17909252 39 18196093231306073666 18365409 1 17980761859556436527 18681886 176 18336541707275880816 1979834 28 18341317899781579363 20028762 73 18411136952495855292 20771845 140 18273205405009110675 21197605 99 18261679280761050219 21344244 181 18129959939479151846 21344244 246 18268719312201695150 21521721 280 18339648961416567049 23559900 14 18048305657630197401 23929065 36 17405410583310852424 255183 313 18195222594628144120 38695281 34 18412263956125143691 4017518 198 18342186596352785198 4280585 95 17471281864915646434 4461854 278 18122363521365995011 46194498 28 18194117413506692027 5104073 3 10375286973939216597 5265222 85 18264499545345337908 5776283 40 18338817679813549406 59755656 215 18260270719906950779 6669772 16 18341337760074229422 6700243 42 16619849704562954046 9658208 31 18127967718872586888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.59 13.27 6.35 1.1 19.2 7.42 -0.05 -8.04 1.14 -8.12 -2.27 -0.35 0.85 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 16 13 10 12 21 30 27 11 9 26 18 20 29 28 23 4 1 19 25 17 15 14 24 3 22 6 5 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.14 32 0.28 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 27 28 29 rings 6 19 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 17 18 rings 32 0 0 0 0 0 0 0 1 1