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-1.1267 0.3705 1.6253 0.3172 -0.9781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337390564860207748 10319926 262 18271231786475337896 10411042 1 18122343747098900919 11135609 187 18194956341153011573 11315181 36 17917704682825040888 11545043 162 18272927246216261256 11809386 21 18334853948358187866 12616971 3 17095534972288336316 12643181 29 18267870489377714774 12760667 363 18339639066001710335 12788726 201 18191870243456437067 13004483 165 18196373852296273347 13540713 5 18115604775591150964 13911852 28 17978791543309863511 14347332 77 18265621059699758870 14844126 61 18412826919148219915 14866123 147 18409732876611740467 15021287 119 17240491295180966692 15042514 8 18338239396726913451 15131766 46 15288213940220807837 15439362 3 17910113503884844997 15927050 60 18267019458439988015 17093844 174 18412820275318888776 17492 89 18192992844838900300 17780758 139 18131356327662249474 17844677 252 18340490066805989780 17980427 26 17691678988410339733 21130935 74 18409724064077334106 21236236 1 18408885144424538218 21756936 100 18200875063610876729 22182313 1 17702967867028050766 23081809 10 17821731646495213732 23522609 53 17969246498681282756 23559900 14 18267572684133640409 23598288 3 18341050817319216837 283562 15 18190176974259558971 3091708 16 8911488426281578405 4073 2 18412826855419958062 4409770 3 18409447003957426295 44802255 64 17604701167348369079 484985 159 18333723637546312599 4938544 92 18412545392795132900 5104073 3 18411411826862459920 5486654 36 18333735740531725840 559249 180 18335699408158790020 58260988 114 17168442531426500865 59755656 520 18337946784578400773 6691757 9 18341614768000427081 70251023 43 18047753986065450699 7226269 152 17988077764914535960 77188 2 17905610257262262197 7970288 3 18048035465143034426 9981440 41 17775002328535574237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.24 16.31 5.2 1.05 55.07 3.84 -0.05 2.63 -2.39 -13.17 -0.98 -1.09 -0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1072.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 55 40 56 28 53 51 50 8 30 42 45 32 43 14 37 27 4 39 31 35 34 49 25 29 47 44 38 33 15 41 17 12 20 48 26 23 10 24 46 21 22 9 36 2 52 54 7 11 18 13 5 3 19 6 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 0.56 11 0.27 12 -0.14 13 -0.14 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.28 26 0.28 3 -0.68 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 53 0.4 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 24 rings 6 4 5 6 7 8 9 rings 26 1 0 1 0 0 0 0 1 1