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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9A900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.4076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13039187008971993844 100830 39 18339644435032940913 10299344 5 18333735723409859332 10580692 12 18411700955270379497 10625338 86 15123512488537636131 10670039 82 14634859839051788879 11050421 43 18340487880510225382 11211813 128 18412825773378440846 11409948 8 18270105925866733888 11963148 33 18334849499078543914 11973863 73 17314224471223756089 11991303 11 13984952865454122729 12107183 9 18338526249092700425 12133447 93 18271540693028353532 12202916 173 18334013904384817130 12643181 29 17458349653909776667 13248334 5 17972883841495961308 13383668 254 16844421935437540224 13885169 127 18412263904838828305 13947934 56 18408882958887701317 14150022 121 17917151602485199912 14394314 77 18335702702477853449 15021287 119 17458636614277499685 15064986 96 17346039940512816126 15183329 4 17748821934544583019 15301273 46 17417819405137350172 15352257 5 18407760343644402951 15361156 5 18041293131413700469 15392192 29 17967830335180895633 15510800 12 17968103069889051658 18608769 82 18409445852342052300 19315958 150 17632582617359892942 20028762 73 18411983572181409358 21130935 74 18413389860353197659 21267235 1 18410012114295325868 22149856 69 18272371924409905864 23522609 53 18044406935411934869 23559900 14 18268424802336299097 3004659 81 17821728355579989844 3103668 31 17750227020696878437 3178227 256 18131624583673621608 3383291 50 18114467863710110019 3504750 166 18342457080608268895 4073 2 18187933940168014035 4874694 18 18272929389505519415 5080951 261 15482663625036230853 5219985 9 17894912919230398652 59682541 35 18201712977876516210 6138700 20 18260548931241493811 6691757 9 15697994167799086575 9555976 147 17775018886093644329 9831232 110 18270973349350093646 99344 41 18413108342596197039 9962374 69 18260264192263646468 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 28.68 3.5 0.82 15.41 0.86 0.02 14.06 -8.05 -6.23 0.63 0.07 -0.24 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1309.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 16 45 6 35 8 31 12 1 41 24 36 15 9 27 37 40 50 5 38 10 46 20 26 25 30 39 47 7 17 11 21 28 43 48 19 34 22 13 2 44 18 42 32 33 14 49 23 4 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.08 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.3 16 -0.15 17 0.52 18 0.17 19 0.06 2 -0.57 20 -0.11 22 0.44 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 0.29 7 -0.57 8 -0.49 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 18 20 22 rings 5 6 9 10 13 15 rings 6 23 25 26 27 28 29 rings 6 9 10 11 12 14 16 rings 31 0 0 0 0 0 0 0 1 3