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-0.7467 1.4603 -0.2503 -0.699 1.0439 0.5733 0.2626 -0.3676 0.4362 -0.7237 0.7193 -0.8144 0.6248 -0.7982 0.8872 0.6952 1.7061 0.0483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3ABC500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.3671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11312052158440739660 10066227 49 18411418449295600867 10209105 3 18409444757325579039 10411042 1 18410009935930034576 10533779 47 18341057410558376627 10669705 251 18272374144665794782 10740516 88 18409175423726113835 11409948 8 18201704139546296378 11411753 3 18266156402021399248 11456790 92 17275108349128415619 11761917 87 18262812855942957315 11828532 37 18335430105446976514 12342043 65 18341603799139788984 13248334 5 18266177421802400976 13974486 7 18334564717235556842 14216079 64 18413106148146723588 14428016 167 18411976983659080423 14565420 104 10879995749045504548 14617042 71 8574437538822791383 14931854 50 17748821887015008810 15152005 304 18339091465934896202 15152005 77 18273209790281873535 15198563 99 16588012486149253613 15347591 1 18411699864344431312 15510800 12 18410298007791265410 15773216 30 18263930011640283028 16990366 60 18411138035170355750 16993089 31 18260824921518763167 16994733 274 10231747882189500572 18335252 98 18412823595745606264 19301679 30 18130792209979162428 19841028 212 18410291424070261120 20165401 70 18271241720117859038 2026 5 18410854343553592843 20609170 94 18342748396157350414 20982279 24 17750245854402349219 21130935 74 18197780106177577369 21267235 1 18334575798145054705 212700 22 18412256221142660494 21682296 61 18413109438018235096 23523787 8 15213023748216140264 23569917 315 18189620613662319323 23569943 247 18337393734055014323 25025965 108 18059842996798147679 255183 451 18261112985149872820 2835820 83 18339080394263243370 2851757 41 18412269407029999238 33532 11 18411698811369392692 3918712 181 8358251528468257590 406291 66 18411136918494994890 5718773 13 18411418385018894948 636775 8 18269280076522522126 9831232 110 18338234869752113284 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.1 33 4.8 0.88 2.61 1.23 -0.08 46.61 1.11 -2.72 0.14 -1.11 0.39 2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1175.25 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.3 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 40 24 6 48 46 4 34 53 36 13 42 41 38 22 32 50 17 54 15 30 8 47 14 16 21 33 51 35 31 49 52 12 28 56 20 10 26 39 2 23 19 44 29 25 27 5 43 37 11 18 45 3 9 55 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.33 13 0.27 14 0.23 15 0.41 16 -0.15 17 -0.15 18 0.09 19 0.16 2 -0.57 20 0.54 21 0.12 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 3 -0.43 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.62 7 -0.55 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 6 21 22 23 24 25 26 rings 6 5 8 9 10 11 12 rings 6 6 15 16 17 18 19 rings 29 0 0 0 0 0 0 0 1 4