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2012.11.26 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17895487985238854845 10042902 136 8213554702508650753 10074138 170 17895202151065713267 10319688 77 17334766973589354999 10319926 262 18261114080297454314 10692045 39 18263358084608601050 10928967 22 12252179714620831256 11393246 34 11458426855912654537 12107183 9 18188201001867573034 12403259 118 18267298910486439708 12403259 415 18270696323811600126 12422481 6 17168703020802956734 12596602 18 16226062122950205333 12633257 1 18040716991452196036 12969540 114 16917353653544697646 13103583 49 14490484032286662285 13402501 40 18343299258205362232 13914758 101 15647044981112317943 14178342 30 18041005093278983934 14223995 32 18044932364108811572 14251732 14 11312052171061598412 14251758 9 17240760649211101214 14251764 30 11963396236453194308 14251764 38 18272095980359841216 14466204 15 18187086135103926973 14528608 73 13614242585889976978 14739800 52 18338508630213206019 14840074 17 11169921575931357025 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18336255783166323047 54039377 194 12468625090431049304 5924683 9 18195807590137654942 5969126 39 18198337554452433591 6371380 46 18337398124187401630 7226269 152 18411982434004123544 7237137 82 15841257247074283477 7918774 8 11674879966056502144 79837 15 17895206548674796819 8217 86 10591752208111570365 8863177 126 11530488847902049960 9862522 239 17749666299482375103 9981440 41 18187090516698745171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.93 15.46 2.83 1.41 10.14 0.15 0.05 -10.15 -4.72 -2.42 -0.59 0.78 -0.25 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 992.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 40 60 53 49 19 28 47 26 38 62 18 51 48 23 63 50 54 30 61 57 10 39 44 27 37 35 29 52 6 59 4 21 55 46 43 13 41 45 25 20 5 42 2 34 36 12 8 33 14 16 11 58 7 9 56 15 17 3 32 24 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.19 10 0.18 11 -0.18 15 -0.04 16 0.2 17 0.72 18 0.44 19 -0.14 2 -0.02 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.57 4 -0.41 41 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 4 7 12 13 14 hydrophobe 5 2 4 11 15 16 rings 6 19 20 21 22 23 24 rings 6 6 8 9 10 11 15 rings 24 1 0 1 0 0 0 0 1 2