2837966 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 8 1 9 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 15 8 8 9 9 10 11 14 12 13 15 22 27 12 28 29 13 30 31 32 33 34 35 17 18 16 19 36 37 20 38 21 39 23 24 22 40 22 41 25 42 26 43 27 44 27 45 2 1 2 1 2 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 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 2.3473 -8.7301 -8.7951 8.7848 8.6425 -2.5326 0.3573 -8.1566 8.1171 -1.8029 -1.7654 -0.4689 -0.3553 -3.9208 1.7463 2.527 -4.6204 -4.69 3.9944 -6.0111 -6.0806 -6.7411 4.7519 4.5948 6.1197 5.9626 6.725 -1.6293 -2.3828 -2.2479 -1.7129 0.0724 -0.6337 0.2076 -0.4006 2.329 2.1982 -4.0828 -4.2101 -6.4917 -6.6172 4.291 4.0102 6.682 6.4 0.6628 1.2072 -0.984 -0.5449 1.2632 -0.0455 -0.0609 0.0961 0.2634 1.058 -1.1986 0.5712 -0.7781 -0.0108 0.0522 -0.6342 1.2135 -1.1984 -0.3984 1.2482 -1.1636 0.0597 -1.2841 0.7054 -1.0645 0.9251 0.0402 1.8472 1.4867 -1.6589 -1.9516 1.4057 -0.1802 -1.6632 -0.0999 -1.7117 -0.2633 2.1588 -2.1693 2.2191 -2.1088 -2.1469 1.4025 -1.7745 1.7963 -1.3119 0.3404 0.226 -0.6865 0.5502 -0.1876 -0.3549 0.2371 0.0032 -0.8185 0.2901 -1.3803 0.7048 -0.0809 -0.4249 0.6689 0.0352 -0.0875 0.4948 0.1387 0.0158 0.129 -0.267 1.0946 -0.4299 0.9316 0.1694 -0.077 -1.6449 1.1609 -0.5058 -1.8387 -2.1624 1.0119 1.5656 0.639 1.6466 0.0584 -0.1887 0.2284 0.0021 -0.7404 1.6891 -1.0311 1.4125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B4DCE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.986 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17704071802719878983 10050765 1 17243313878345583959 10299344 5 18187082849833630138 106641 1 18410292531649583461 10670039 82 9943535098519589127 11315181 36 18202566173171934673 12236239 1 18186525415346035365 12516196 113 18259702293838786509 12838862 33 17385991901607941259 13533116 47 17917428675521007142 14123256 10 16732983119782403890 14150022 121 18340767044620463761 14251764 18 17676205766776637961 14251764 46 18334294275838814066 14933364 13 18273213097094804664 15131766 46 17200213040250287832 15247644 1 14707208816276638953 15419008 47 18342451534719592488 15461852 350 17489579083422357165 15510794 2 18272937119639900910 15840311 113 18334860554656283988 15849732 13 18413107268563476094 15980000 95 17458065962598683853 16120349 18 17676209117204973156 18335252 98 18411420596615829042 21033648 29 18200859790980933650 21150785 3 11818992985121197405 21267235 1 17821449053634938188 21792961 116 16702306715202416939 22224240 67 18113053835309726170 232437 2 18408604747822534250 249057 3 8502366737227100186 3092352 35 16487254374667140247 335352 9 17603868927251303519 33684 2 17275105024813327426 4073 2 18334858376743926386 4325135 7 18113337513773243710 5219985 9 16660361484885413965 5283156 175 12396295954984201268 5758199 1 18040715857195655987 59682541 35 17530685424247054753 59755656 520 16415469459069802469 67123 10 18413389843041310035 8209 1 18410856559639802570 9663363 56 16588019122073684637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.38 28.99 1.3 0.93 0.1 0.01 -0.09 -2.33 3.25 0.6 0.04 -0.73 -0.13 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 38 15 21 43 54 26 36 19 25 49 5 24 57 53 55 48 42 20 41 40 10 44 27 35 23 45 39 6 52 22 9 2 28 51 11 50 7 56 8 14 16 4 46 32 34 47 12 33 3 18 29 13 37 30 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 0.2 17 -0.15 18 -0.15 19 -0.14 2 -0.52 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.13 3 -0.52 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.52 6 -0.84 7 -0.66 8 0.91 9 0.91 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 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 6 14 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings 6 6 7 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1