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18339372932284573767 19319366 153 17325783963605262348 20600515 1 18342470204878994869 21033648 29 16630262349880233151 21792965 20 18054195947879713843 22122407 14 15913326883852564288 23559900 14 18339348751892620648 3004659 81 17822565131421462798 3633792 109 18047176463357066285 3882209 13 17118849265836926230 3886686 26 18051417262415090046 397830 11 18200299031750944600 4073 2 18341049615451345874 4144715 1 18272373015226331440 4409770 3 18115295666937308749 463206 1 18047191031802276794 484985 159 18261946358585118279 50080093 196 17316181555188774066 5104073 3 18201442531452922144 5364581 5 18128796699596474264 559249 180 18260263040690366663 563151 248 18191319190425075032 563151 74 15769229249545449127 57527293 21 17487898032405077006 5924683 9 18410008810937753020 6201320 77 16807601571619321483 70251023 43 17973445700600489763 7970288 3 18191303981994326306 9981440 41 17202198504397846676 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 14.48 4.73 1.21 25.22 1.04 0.04 12.57 -4.3 -8.26 -1.25 0.57 -0.67 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1229.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 23 25 3 6 9 14 20 26 8 21 28 16 17 12 11 22 13 15 18 10 27 5 19 24 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.68 10 0.27 11 0.27 12 0.27 13 -0.33 14 0.45 15 0.27 2 -0.36 20 -0.15 23 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.81 4 -0.9 44 0.36 5 0.05 55 0.15 59 0.15 6 0.18 60 0.15 61 0.4 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 5 16 18 19 21 22 rings 5 5 9 13 17 20 rings 6 17 20 24 26 27 28 rings 6 3 6 7 8 11 12 rings 6 4 6 9 10 13 14 rings 29 1 1 0 0 0 0 0 1 1