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ncbi.nlm.nih.gov 2012.11.26 10 15 18262512710780645640 10411042 1 16969703283687688743 10616163 171 18338239395883154686 10967382 1 18410012100429229070 11132069 177 18409162216832884669 11578080 2 17201347718505248258 12011746 2 18410859841042374310 12107183 9 17690845558000159065 12236239 1 13470690338792453460 12251169 10 18335139816864396069 12403259 415 18410852127603240605 12403814 3 17530960289353343621 12500047 106 18271238421624861530 12592029 89 18334859377112304987 12788726 201 17703518696578858128 128620 24 11818992989152349105 13140716 1 18192429898953651512 13533116 47 17846218813073552003 13544592 145 18272379637759764926 13675066 3 18341893012844745609 14178342 30 18123731313450613666 14341114 176 18409738343777605753 14866123 147 17046555868986690930 15042514 8 18263932206156989787 15196674 1 18410012108982090935 15256400 18 18410857620686823693 15295992 7 17845930826899781123 15536298 74 18413671296627645270 1601671 61 18409168826940819996 16945 1 18266170819592368622 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18409167684326479901 465052 167 17967541176940287083 495365 180 17346587600050392546 5104073 3 18409449150412323065 542803 24 17346883342628774985 59755656 215 18335983048405458773 69090 78 18341891905091661271 77779 3 18409450271409361990 7832392 63 18341046427736201710 9709674 26 18410862087368844367 9999458 23 17967819357476725574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.85 9.72 2.11 0.84 3.73 0.39 0.22 -1.2 1.2 -0.24 -0.15 -0.38 -0.13 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 40 0.4 41 0.15 42 0.15 43 0.15 44 0.45 6 0.14 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 5 3 4 7 9 11 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings 20 5 5 0 0 0 0 0 1 9