5757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 3 4 7 8 13 1 1 4 3 9 5 21 2 1 5 4 6 12 22 1 1 6 5 14 10 23 2 1 7 1 11 3 24 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 5.0614 -5.8575 2.6642 1.9839 0.5151 -0.2462 4.0948 1.9554 2.944 0.4403 4.3365 -0.1545 2.6653 -1.7395 -1.5687 -2.3535 -2.5552 -3.7366 -3.9294 -4.5198 2.004 0.4403 -0.1782 4.1534 2.1053 2.3881 2.8553 2.7631 0.2521 0.0007 4.9234 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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 1.7.6 OEChem openeye.com 2012.05.21 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 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