16084458 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 18 6 7 30 6 9 13 18 37 21 46 47 8 9 14 15 16 17 11 12 23 18 22 24 26 19 20 21 31 19 32 20 33 25 34 35 36 25 27 38 28 39 27 40 41 29 42 43 29 44 45 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 -2.7533 4.4916 4.2222 -1.9803 9.4262 3.609 5.7588 2.1819 5.5638 -5.3434 -4.3331 -6.6507 -0.5786 7.0201 1.3566 1.6268 6.6824 -2.9617 -0.0237 0.2466 8.1223 -4.6078 -5.0846 -6.9092 7.9588 -7.6609 -5.8934 -6.1004 -7.3861 4.2657 7.1334 1.77 2.2397 6.5656 -0.596 -0.1736 -2.2968 -3.8326 -4.0955 -7.9068 8.8271 -8.6731 -6.1073 -5.8867 -8.1762 10.2308 9.5538 -0.723 0.943 -1.1712 0.7574 0.6781 -0.0524 0.4325 0.1552 -0.8883 -0.3018 0.5759 0.1977 0.5545 0.9955 -0.5659 1.0759 -1.7107 0.1349 -0.3663 1.2755 0.1626 1.9266 -1.6641 1.5602 -1.1668 -0.6801 2.4177 -2.5219 -2.0308 1.8935 2.0296 -1.286 1.6443 -2.7448 -0.9606 1.9937 1.4446 2.6106 -2.0939 1.966 -1.8009 -0.318 3.4689 -3.5729 -2.6989 0.0851 1.6392 -1.5233 0.3341 -0.2965 0.1247 0.3743 0.0189 0.2141 0.0456 -0.1805 0.0107 -0.4151 0.2212 0.0973 0.4107 -0.8173 0.9344 -0.3962 -0.6545 -0.7916 0.9603 0.1914 -0.6311 0.2331 -0.0009 -0.2049 0.647 -0.4244 0.6561 0.8625 0.5962 0.7185 -1.5196 1.6293 -0.7044 -1.4895 1.6598 0.8059 -0.9682 0.1006 0.154 -0.3713 0.8151 -0.5942 0.8278 1.1927 0.2196 0.662 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F56DEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18202283610724804087 100830 39 18410292476506644249 102385 1 15694305434720203974 10299344 5 17966970517125086266 10319926 262 18410843366349680393 11135926 11 18272077280372785526 11181472 205 12463305704361846570 11315181 36 17918274234654483545 11524674 6 17418094339121910639 11719270 70 18060135402165621110 12082328 90 18408319964950573925 12089408 11 17167861955338830380 12091667 2 18060133237554435549 1361 4 18187362086853565290 13885169 127 18408041797367712785 14118638 360 14707195588083041632 14251764 18 17989767804300561014 14251764 46 17749389260663490125 14344974 204 18198064888137733671 14617042 71 16127797700473207848 14856354 85 17822296799376915855 14933364 13 18410855451638778860 15021287 119 17385449838792442605 15183329 4 16630805500065873476 15247644 1 16153707622439567122 15352257 5 18334576836836277923 15419008 91 18338217319983874828 15461852 350 18260838094241124500 15510794 2 18341895173197802782 1577012 14 16950555550334243801 15849732 13 18412262831244528884 15980000 95 14692568832233329586 17093844 174 18333731304489865921 17686467 74 17676773174891003181 18335252 98 18411984667977727250 18608769 82 18411138060803535683 19611394 137 18339929319991359393 20105231 36 17917718998325442710 21150785 3 16732984236706093906 21267235 1 18131636665136965708 21623969 137 18060707182049440079 21792961 116 18131069298949887800 22224240 67 16877943837164588896 232437 2 18260829294523223314 23516275 137 17970924262598187555 23576562 1 11675461685065181683 249057 3 15936697046814462562 3178227 256 17775288283189600082 335352 9 17632287982276339557 335507 130 18410013277213377694 3418910 222 18338528511887032852 4073 2 18260271862400264059 4098825 35 18407760347791807185 4149490 64 18334571314558154234 4339292 15 18270955852291736695 44802255 64 17313652765240110783 54583773 228 18337116769648876404 57676310 188 17458340819294418186 58083652 198 16415189092342509785 5969126 39 15285349622748158943 6009941 240 18409449151092973121 6691757 9 14979957008474574367 67123 10 18333450959147504868 68570916 9 18262521523573027908 9953998 17 18408890621061793625 999808 66 18410859884567371739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.01 29.24 2 0.9 25.92 0.29 0.05 4.8 -3.52 -3.69 -0.14 -0.41 0.03 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 4 8 11 7 2 5 6 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 11 0.09 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 0.03 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.9 6 0.13 7 -0.15 8 0.05 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 4 donor 1 5 cation 1 5 donor 3 2 3 6 cation 5 2 3 6 7 9 rings 6 10 11 12 22 24 27 rings 6 10 12 23 26 28 29 rings 6 7 9 14 17 21 25 rings 6 8 13 15 16 19 20 rings 29 0 0 0 0 0 0 0 1 7