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2.8724 0.5895 3.6789 -0.7291 0.2221 2.1448 -0.3023 1.6205 0.3969 -0.1467 0.1653 -0.9827 -0.3586 -1.5067 -1.1947 -0.8963 0.4875 -2.9032 -1.5942 2.5307 1.2513 -2.7483 -1.4581 -1.0272 -2.5647 2.966 1.7927 -3.196 -3.9382 -0.9475 -1.5465 -0.3236 1.9141 3.0965 2.9294 1.6781 1.3364 -3.7211 -3.5458 -3.374 1.1532 2.0922 4.0423 -2.6395 3.0928 1.2612 4.5297 -1.0752 -5.2286 -0.3209 3.0989 -1.2547 2.1785 0.8154 -1.2361 -0.1158 -2.1578 -1.6027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BE800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 148.6054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18336544898246904622 10305334 12 17632308847744421819 11135926 11 18130509635417029574 11387372 6 18202010944773581322 11607047 191 17415867720700923649 12082328 90 17022906727431239506 12156800 1 16590583054794345753 12608794 3 18339651126559501445 12633046 712 17844522412692742808 12655364 131 15123519085997767164 1361 87 18271796939757323092 13690498 29 17967816063279384024 13947947 140 17983005940781867654 14118638 360 14996003255384767736 14705955 166 16701198364727444016 15392192 29 17918004875717009928 18603816 31 18341903995730698354 19246450 95 17772774705051062401 19304152 47 17603589599283915866 19309040 13 16951956267770405842 21133665 82 16844186562064057626 21857420 4 9615601911418133999 21867018 265 18334304184935281510 3383291 50 18262216903582029055 484985 159 17632290211723023455 508706 21 18265593537364943494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 893.53 21.33 5.02 3.81 70.07 5.33 1.05 7.8 0.47 -5.56 1.53 -7.5 -2.49 3.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1948.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 13 21 15 42 59 4 49 7 54 60 27 34 28 11 39 32 8 41 33 29 26 23 38 52 62 61 35 44 20 55 16 48 24 56 45 9 12 22 5 25 10 37 3 47 19 31 2 18 43 40 6 50 58 51 17 57 46 30 53 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings 45 3 3 0 0 0 0 0 1 1