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2.0586 1.1641 -2.0765 -2.2547 -1.6922 1.1796 0.1543 -2.6653 -1.956 1.1881 -0.1285 1.385 -2.0935 1.6812 0.1483 1.1218 1.0051 2.3099 -1.0308 1.0673 2.0854 2.5875 1.1641 -1.2134 2.478 2.9777 1.3923 -2.6519 -1.8518 -2.7075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396731100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.8575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.963 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17751053951713510362 1100329 8 18411699907456731777 11297750 10 18192416697284435213 11552529 35 18408877434831907946 12128747 34 17629486281310676190 12236239 1 18040998406193778076 12788726 201 18336269049930234674 12988421 55 17978792303456018097 13140716 1 18341896350636046045 13583140 156 17489576862381166454 13631057 29 18261109737858768602 13782708 43 17846790585829121870 14068700 675 18263074569136990766 14565420 104 17122843331902890713 14784336 7 18117571840943833860 14844126 61 18341604949916392595 14856354 85 18342176652827852222 14866123 147 18334857260442923395 15001296 14 18411136966046324376 15250474 111 17968363607544090586 15484559 13 13103148701911544848 15799311 1 18262529078906453834 17780758 139 18408876330655878746 17844677 252 18131345333057576936 20101258 96 18130220570821273321 20771845 35 17342636079861897811 20775438 99 16607706186834073187 21033648 29 16988548071220950680 21796203 349 17833582314956678171 220451 1 18040716961693152318 22956985 138 17761761158888896225 2303208 19 17489594476506238958 23522609 53 18041863743636556284 23559900 14 18044642329588534901 25147074 1 18040725791655211886 3178227 256 18338812143975777041 3610482 184 18187378614124531638 3633792 109 17973707096636721053 376196 1 17054713218815338141 4073 2 18411419480441634594 484985 159 18114179791948546555 497634 4 18186236247334019798 5104073 3 18338792420435829872 5171179 24 18055346096912836241 5372103 7 13541090909564947475 7226269 152 18341326700438781873 7288768 16 17200811999008643153 9981440 41 17774153483947016103 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.97 15.26 4.52 1.75 27.75 0.86 -0.04 -5.96 -0.41 -9.27 2.54 1.89 0.2 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1247.481 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 50 46 26 9 44 37 30 18 11 40 49 13 39 8 45 38 14 35 34 31 3 24 48 47 6 16 17 27 19 36 2 12 32 41 7 23 33 21 25 43 28 22 42 4 20 29 5 15 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.68 10 0.22 11 0.22 12 0.22 13 -0.11 14 0.28 15 0.57 16 0.69 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 39 0.15 4 -0.36 40 0.15 43 0.4 44 0.37 45 0.15 46 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.51 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 4 6 8 11 12 rings 6 13 17 18 20 21 23 rings 6 24 25 26 27 28 29 rings 30 2 2 0 0 0 0 0 1 2