73202 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 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 6 11 7 26 8 12 31 17 32 7 10 21 8 22 9 11 12 14 15 13 16 17 23 18 24 19 25 17 27 20 28 20 29 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 6 1 7 10 21 1 1 7 2 8 6 22 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 -0.1742 -1.3272 1.3495 3.762 4.1733 -0.959 -0.5824 0.8861 1.7568 -2.4173 1.1767 3.1461 1.9922 -3.3857 -2.7842 3.955 3.3796 -4.7264 -4.125 -5.096 -0.7904 -0.7526 1.5413 -3.1107 -2.0511 -1.1178 5.0369 -5.4825 -4.4137 -6.1401 3.108 3.6102 -0.9582 2.5394 2.8479 1.8904 -2.8269 0.1784 1.4198 1.7137 0.5318 -0.1952 -0.7365 0.6772 -1.8663 0.3357 -1.0687 -0.4551 -1.7245 -0.0083 -1.4125 -0.8823 0.3453 1.2748 -2.8549 1.017 -1.4844 3.2844 -0.35 0.4046 -2.0902 -1.1493 2.6027 -3.6196 -0.0164 0.0134 -0.2017 -0.0881 0.2247 0.3777 -0.4331 -0.2182 -0.063 0.1895 0.0126 -0.0207 0.0957 1.0393 -0.8323 0.0807 0.134 0.8667 -1.0051 -0.1555 1.4521 -1.5067 0.1398 1.8399 -1.5179 -0.5757 0.1111 1.5281 -1.8031 -0.2906 -0.1517 0.2511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011DF200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.4072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18059856199257965887 10411042 1 18265332811918792402 10622 236 17986646321198131103 10967382 1 18337673126220271508 10989021 7 18410292480157455272 11471102 20 18335982059761276509 11578080 2 17773005679987143233 12107183 9 17982742874429587857 12236239 1 18131072662747953179 12553582 1 18337668620483599566 12670546 56 17917990607450667185 13140716 1 18050002500319130440 13167823 11 18272653463146578367 13533116 47 18341893052211893683 13544653 18 18261115153527250551 14251717 144 18410008883456461302 14576447 43 18127121090518749823 14790565 3 17976547435529631804 15042514 8 17905607701123887210 15196674 1 18410012109203818801 15375462 189 18343586260920416817 15442244 35 18340491075564024849 15536298 74 18343303686226245920 15848702 151 18341896268694024943 16945 1 18335987570573705740 17357779 13 18040703771590136885 1813 80 18337404741976923007 18186145 218 17240482507429575435 19141452 34 18200876176075601271 200 152 18271802458695391863 20281475 54 18343016692396070343 20645477 70 18260543463357716275 21065198 48 18273219703255581395 21267235 1 18411709767862886142 21501502 16 18338240349692740464 21641784 216 17823154362448639500 221490 88 18335421223311488470 22182313 1 18189596316082285692 2255824 54 18267026239723427724 23175994 123 17676493847982840197 2334 1 17544197537726677588 23402539 116 18338230466556364923 23559900 14 18336543910366568042 25147074 1 18265349334583964668 2748010 2 18265041449753059380 2871803 45 18187080624629263626 312423 11 18336277734195227814 335352 9 18194120716320523861 33824 294 18336825398534090088 350125 39 18411420571093971112 46194498 28 17532081877666831463 474 4 18193556898367074424 5104073 3 18341899576018965995 573450 72 17703791418796983443 602551 16 15482383283013085655 7064713 232 17632015252227531283 7364860 26 18340486772112425656 7970288 3 18336260128946168011 83771 10 18410855430116183771 84936 182 17770219676114336753 9709674 26 18334299768368879707 9981440 41 17331951133116235729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 9.35 2.55 0.81 4.96 0.61 -0.01 -4.12 -0.52 -2.46 0.2 0.72 -0.08 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.53 5 -0.53 6 0.42 7 0.34 8 0.42 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 11 rings 6 10 14 15 18 19 20 rings 6 9 11 12 13 16 17 rings 20 2 2 0 0 0 0 0 1 39