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-3.3622 2.5133 -0.5891 1.9148 -1.1814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396553B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.8675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18114461279772885156 11093857 51 17982487981095533214 11421498 54 16771793660261945332 11828422 8 16011591479388531252 11828532 37 16733834232879027491 12128747 34 18201441329579783049 12166972 35 14707208816170908766 12422481 6 18334292097594082393 12608794 3 18194379286410679014 12633046 712 15214166222179640369 12977781 61 17974276634801085166 14068700 675 17343520907143578118 14117953 113 18271812328371976100 15131766 46 16986007271875252280 15183329 4 18342466950137062601 15406563 5 17560804260309289440 15444296 9 18335414651758344324 15840311 113 17987253140431588697 18365409 1 17559105704271934319 19319366 153 16343701002547232478 1979834 28 18341063985472986495 20465049 17 8935002572756587250 20511986 3 17060336323359005287 20587220 17 17703508788484671709 20715895 44 18410859879839797275 21223535 225 17895185560229508157 21792965 78 17242426375073471187 22223350 30 15792875492730673457 25223398 141 15864337022817859565 27425 322 15840688812590231570 3380486 77 17676780846129290154 394071 54 18409459076814979427 404807 78 13757778383104521605 4340502 62 17775567541773255954 437795 51 10159693608023836771 6523845 18 17775571932074026788 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 16.13 3.77 2.84 28.91 1.28 -1.37 -2.31 9.37 -2.95 -2.64 -1.49 -0.67 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1694.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 9 23 40 37 6 35 15 38 39 25 26 32 28 36 12 5 14 4 22 18 8 31 30 24 29 17 27 10 16 11 13 19 20 21 34 33 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.19 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 35 rings 6 19 21 28 30 32 34 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1