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-1.1896 0.4761 1.3716 -0.1596 -0.8887 0.8456 0.4919 1.7118 0.2557 -2.2516 -2.2002 -2.0536 -1.2613 -0.8276 -2.0889 -1.8077 -1.6694 2.4391 1.7705 1.1297 1.5436 0.2056 -0.5929 -0.0933 1.1317 0.2594 -1.0557 0.5677 1.8253 0.7926 -1.3415 -2.4529 -1.5385 1.7023 0.4541 0.0537 -1.8272 -1.5073 -1.5429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002997E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.9875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18113622258111408762 10411042 1 18409729603440654121 11135609 187 8790620203492351165 11135609 99 18338800142655659254 11135926 11 18335698282692599310 11315181 36 16950289511432850592 11963148 33 18411694366527472534 12089408 11 18187367615488376146 12166972 35 17822289141144266053 12645989 146 18337953492731553063 12741549 16 17703793630779397817 13782708 43 18411420626305813351 13811026 1 18343021078027132750 14068700 675 18410857685011651960 14251764 18 18186522094977814306 14394314 77 18338238158953828720 14856354 85 17967820465330588835 15183329 4 16370722626481503552 15461852 350 18335422361673098518 17686467 74 18335137656617490432 18608769 82 18412825768149459152 18681886 176 18411412938625694400 20028762 73 18271807964095197894 20105231 36 17989212522066965726 20721686 56 18262800790625708208 21130935 74 18272652325112153018 21267235 1 18410857681116922792 21315763 28 18409166615465029752 21927370 108 18186810210032129841 23522609 53 18120123703677725765 23559900 14 18408037416364440729 23569917 315 18337113483192364643 23576562 1 13768504144038849626 335352 9 18408603643224733061 3383291 50 18335420197047213066 350125 39 18407763629157649988 4340502 62 15267074669625327157 44802255 64 14562524098863924539 5104073 3 18272371979859528281 54039377 194 18411982485701759646 59682541 35 17988638632340906042 6691757 9 15554439708761932357 9896288 288 17987242140071531289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 679.27 25.3 3.17 1.28 56.12 0.16 -0.45 -15.81 1.73 -5.98 -0.54 -1.17 0.07 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 406.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 20 25 12 9 16 29 4 27 14 30 6 23 18 26 22 7 5 11 15 31 21 28 32 24 19 17 8 1 13 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.23 17 0.23 2 -0.23 21 0.23 24 0.28 29 0.66 3 -0.43 31 0.06 4 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 hydrophobe 1 26 hydrophobe 1 4 acceptor 3 30 32 33 hydrophobe 5 20 25 27 28 30 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 13 rings 6 7 8 9 12 15 17 rings 6 9 12 18 21 23 24 rings 33 11 9 2 0 0 0 0 1 1