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10165383 225 18335423457243355518 10581848 31 18186519869911163525 10864689 126 18409450262851732131 11828532 37 18339654424788943150 12107698 1 17346604028448044624 12128747 34 18272360954710510889 12156800 1 11826049956308504048 12788726 201 17095803226812968980 1361 2 17894639175068109748 13617811 41 18040716948170648997 13782708 43 16056602010901344887 14020679 6 17313107488428181835 14040222 383 17458635545062225803 14114211 68 17896054178019464666 14955137 171 18131355224008414053 15183329 4 12103845666132445227 15264996 19 17911821093094616896 15324884 4 18051431835871985690 15439362 3 17753067264719759116 15840311 113 18131071541682699137 15968369 153 17906173206963346611 16728300 4 13612572281782965684 17492 54 17386017195123735836 19309040 13 17272278318074319688 19315092 285 15648158682631292402 20642791 35 18412261735500094024 21033648 29 18340484586153355586 24771293 8 18335692905541633889 2818148 4 17839470990434653378 3411729 13 18341322366637205329 394071 54 18413666916056597705 4093350 32 17561365092954466924 513532 50 18343023289677035230 5265222 85 17330005002089125540 57527306 92 17095252432291572868 70251023 43 17901386697286320563 77296 10 17845370110872626791 86090 222 18409727391679664218 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.02 17.26 3.82 2.37 26.78 0.31 0.12 -0.11 -3.03 -1.73 0.52 -4.72 -0.83 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1707.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.9 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 7 29 30 55 52 48 54 50 37 38 42 20 15 22 51 44 61 59 32 41 39 46 58 53 17 36 24 4 43 21 27 62 8 35 26 60 56 12 33 16 28 18 13 14 23 25 31 2 5 47 9 11 49 10 19 57 45 6 34 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 16 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings 42 2 2 0 0 0 0 0 1 1