469717 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 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 8 9 12 24 14 8 13 14 14 16 16 25 26 10 17 11 12 18 11 19 20 21 22 15 23 16 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 8 2 10 5 17 2 1 9 2 12 11 18 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 -1.8529 1.8968 3.2938 -1.3055 -0.3103 -2.6638 -4.0468 1.0093 2.9854 1.5889 2.7148 3.0203 -0.455 -1.4205 -1.6453 -2.8091 0.9799 3.908 1.1722 3.3437 3.8083 2.0851 0.4008 4.1598 -4.8658 -4.1834 2.5198 -0.5891 1.7444 -2.6182 -0.6723 -0.82 1.0315 -1.2916 -0.0459 -1.1562 -0.449 1.4614 0.6485 -1.4344 1.2358 0.4352 -2.3409 -0.5075 -1.5797 -0.2124 1.9175 1.9634 1.1964 1.3576 0.5114 2.0032 0.6883 -0.8048 -1.5779 -0.7081 0.0312 -0.4257 -0.1317 0.0826 -0.0264 1.4392 1.3791 -0.2158 0.3899 -0.385 0.3515 -0.0865 -0.2258 -0.395 2.3409 2.2242 0.3933 0.0231 0.7425 -1.7922 -0.4277 0.1265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00072AD500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.2857 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.644 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18342457066731680925 11640471 11 18114186371188844044 11769659 78 10519993646828939406 12932764 1 17458336416788901694 13538477 17 18408876352173030090 13764800 53 18411142445843624507 13965767 371 17474101004186789824 14787075 74 17464832546207858555 15342168 16 17023761150465027252 15669948 3 18341887549630884735 15775835 57 18187649123954738060 16945 1 18272364291276990211 17357990 137 18264773147298315512 1813 80 17389095643452368914 18186145 218 17967526874409255254 19765921 60 17968940923724669200 20559304 39 18262794047848546922 20645476 183 18334855000466815823 20671657 1 18337957783947103054 21524375 3 18260554458953957476 22802520 49 17774457026518538374 22854114 111 17967530164448993576 23236772 104 18188492496311816922 23402539 116 18058146393550495406 23557571 272 17844802788405192874 23559900 14 18130785621161558070 2748010 2 17765147272487221615 353137 74 18335700610649380048 4340502 62 17022624187186426331 44154327 71 18411140199607376865 474 4 17677053563578247148 526903 126 18049729817019466968 537710 114 18412542107203388153 7364860 26 18127967503950466530 77492 1 18187634825760774162 9981440 41 17686339072899109688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 289.45 5.79 2.18 1.1 0.68 0.12 -0.07 2.38 0.58 0.47 0.26 -0.87 0.01 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 616.176 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 7 6 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.15 10 -0.29 11 -0.29 12 0.28 13 -0.04 14 0.84 15 0.16 16 0.49 19 0.15 2 -0.56 20 0.15 23 0.15 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.57 5 -0.47 6 -0.66 7 -0.85 8 0.72 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 5 6 13 14 15 16 rings 16 2 2 0 0 0 0 0 1 3