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1.7524 -1.8546 -0.2118 2.9513 2.5793 0.6835 -0.9781 0.3746 -0.2971 0.2323 -0.4215 0.4912 -0.1565 1.5396 -0.4215 0.8582 0.4532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041ABFD400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.3885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17763181746000122556 10411042 1 17976819783362832002 11014199 57 17835804097137936297 11135926 11 18411128169973349215 11421498 54 18060144215322318969 11488393 25 18337404733387443155 11621639 148 18339637842268671738 11719270 70 18411411826176429753 12160290 23 17396111991519086457 12553582 1 17758389674429365347 12788726 201 17327445330006734834 13009979 54 17771627845914408433 13140716 1 18188489202151503152 13533116 47 18272363128390359819 13540713 5 17610891675960041832 1361 2 18411981334708851466 13692114 37 18196076957917686251 138480 1 18194684756799869262 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18271813454223607510 4280585 95 17905040352987486947 46194498 28 18264766567814989575 59755656 215 18409451366810905349 6138700 20 18335703802516735432 6669772 16 18343025501843714430 6700243 42 16692471360861051846 70251023 43 18049165467017256555 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 576.07 11.59 7.25 1.03 24.9 4.54 0.2 -5.56 -0.49 -12.88 -2.63 -0.41 0.77 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1236.558 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 15 28 26 10 21 6 22 17 12 20 27 24 2 23 11 18 25 3 16 14 9 4 13 8 7 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.11 12 0.41 14 0.17 16 0.31 17 -0.15 18 0.62 19 -0.15 2 -0.36 20 0.08 21 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.11 29 0.28 3 -0.36 4 -0.99 42 0.36 43 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 5 6 18 cation 6 15 16 17 19 20 21 rings 6 22 23 24 25 26 28 rings 6 5 6 14 15 16 18 rings 6 7 8 9 10 11 13 rings 29 1 0 1 0 0 0 0 1 1