2283445 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 45 46 47 16 8 8 8 7 7 7 6 6 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 24 26 27 28 28 28 10 12 11 17 21 25 8 10 11 9 10 20 25 40 9 29 30 31 32 12 13 14 33 15 16 18 34 19 35 18 19 36 37 23 24 25 38 39 26 27 28 26 41 27 42 43 44 45 46 47 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 12 1 11 13 33 14 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 45 46 47 -6.5254 -4.12 1.2566 3.7497 -6.3927 -8.5448 4.5849 -7.0789 -8.5336 -7.2998 -5.0652 -4.9619 -3.8071 -2.4744 -1.9814 -1.7444 0.0274 -0.7213 -0.4842 5.9853 2.217 8.7263 6.816 6.4956 3.6018 8.1964 7.876 10.2022 -6.9049 -6.7105 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ncbi.nlm.nih.gov 2012.11.26 40.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 14129061408962135613 10299344 5 17967249810727843978 10674148 151 18335699464557569082 11315181 36 17968096456588662547 11409948 35 17489033640178089118 12089408 11 18333731338648981862 12104220 1 16443066084937336069 12144603 126 18187087282793696420 12838862 33 15985097492924349094 13673619 4 15574710304920549167 13885169 127 18341895186071823586 14117953 113 16272211903576643592 14251764 18 18186237342107600338 14251764 46 18413671318113018186 14429380 56 14045733834004168690 14444916 359 16370725915635669131 15131766 46 17625812035706064856 15301273 46 17775568637591173238 15347591 1 17129567197397626216 15419008 47 17418088811034835880 15461852 350 17060331964056825677 15510794 2 17632861927451540406 15849732 13 17489587874376529172 15980000 95 17749111093155458100 18335252 98 12684808901239860544 19301679 30 18265049142630161074 19841028 212 18341614760007195386 20105231 36 14923944544322883888 21150785 3 10519987066896837348 21267235 1 15430034357662254606 21403212 168 16774078471225779678 21772524 286 18116711807543905189 21792934 111 16988837286145480296 232437 2 17821727226931902018 23522609 53 17750256792676463892 23559900 14 14045444692015598675 246663 6 14923944543979829361 249057 3 17704069620507428728 2835820 82 17096354044254062722 3178227 256 16081370752411103648 335507 130 16081087082927910822 4093350 32 18131349670790696078 4339292 15 17631726206147066775 44389302 135 18261662698657699034 5219985 9 17821443569552993476 5381727 24 18413389865777344975 59682541 35 14418137317918837776 6009941 240 17561081440429837743 6081469 158 16630529519032875232 636775 72 17560806490442302473 636775 8 9943512026456467341 6441014 3 16884999626762182123 6691757 9 18410580604788649563 67123 10 16370727036948699256 9663363 56 16988562404391720984 999808 66 15213020449132005897 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 33.78 1.34 1.19 33.43 0.01 0.14 -5.39 -6.33 -3.79 -0.05 1.48 0.09 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1183.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 27 48 15 46 43 41 44 31 42 14 49 50 20 55 51 19 8 5 34 54 21 47 28 36 26 32 18 52 35 56 6 24 10 53 3 13 16 45 33 37 17 40 2 11 39 7 12 25 38 9 29 22 30 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.34 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.14 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.7 7 -0.55 8 0.3 9 0.25 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 5 5 6 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 22 23 24 26 27 rings 28 0 0 0 1 1 0 0 1 2