75994 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 7 7 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 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 4 7 5 6 24 5 14 15 6 16 17 18 19 20 21 8 22 23 9 10 11 25 12 26 13 27 13 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -1.1746 -3.6918 -1.253 -2.4458 -2.4178 -3.6037 -0.0691 1.2385 1.7057 1.9632 2.9186 3.1761 3.6537 -1.3663 -0.3695 -2.3979 -2.6443 -2.2352 -2.4877 -4.5439 -3.4921 -0.2092 -0.023 -4.4332 1.1543 1.6 3.2925 3.7484 4.5985 0.5546 -0.8511 -0.9048 1.181 -1.4688 0.6045 1.0963 0.5075 -0.6591 1.1367 -1.2056 0.59 -0.5812 -1.1962 -1.4047 2.2614 1.0372 -1.3249 -2.5489 1.0483 0.8747 0.9138 2.1874 -1.2058 -1.1487 2.0481 -2.1153 1.0759 -1.0063 0.0439 -0.2534 0.1889 0.4285 -0.6285 -0.3901 0.8315 0.3796 0.9713 -0.6245 0.552 -1.0437 -0.4555 1.2418 -0.2165 0.2465 1.4992 -1.7012 -0.4586 -0.0447 -1.448 1.906 0.7161 -0.8564 1.7692 -1.0911 1.0126 -1.8283 -0.7814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000128DA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.6929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18272102594888506316 10751810 167 18411142432874046999 11031198 65 15068617180208735080 11471102 22 14117517623655416842 12932764 1 18409730672792253649 13296908 3 17775279495280207161 14115302 16 18413390921109756364 14144814 61 18411981347276761713 14350558 41 18130509647884777782 15775835 57 18186525392684360228 16752209 62 18200301131525799601 18186145 218 16298105371633347160 19422 9 18335143081018467939 20201158 50 17846501413236534623 20279233 1 16773792589069206486 20281407 28 16773802489074312292 20523700 14 18408886243392977086 20645476 183 18261112997533185647 20871998 22 10878898402033486924 21119208 17 18260268529557960932 22485316 2 18131911567980354614 230 275 11963377544918942090 232386 152 18272923929979385706 23402655 69 18041279872427612524 23463225 33 18338232665590079026 23552423 10 18193272120903157617 23559900 14 18059570253309659194 23598291 2 18116438046437732968 25 1 16950286182896389376 26918003 58 13183015211886554629 3082319 5 18260550034488718268 3248919 1 17676203606276355952 57096353 35 18334862769972529220 57812782 119 15554444085212169829 7364860 26 18057881540340339736 74978 22 18343580771973415393 77492 1 18334580109574418464 8030462 33 18334576866731633224 81228 2 16629138562949737912 93112 12 18407759252701519917 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.57 6.83 1.47 0.97 1.37 0.14 0 0.98 -1.57 0.31 -0.01 -0.41 -0.04 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 531.905 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 -0.9 24 0.36 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.27 4 0.27 5 0.27 6 0.27 7 0.41 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 cation 1 2 cation 1 2 donor 6 1 2 3 4 5 6 rings 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1