65392521 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 17 8 7 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 6 8 10 5 6 7 10 8 16 17 18 19 9 20 21 22 23 11 12 13 24 14 25 15 26 15 27 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 6 7 10 3 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 -4.9038 3.9559 1.3583 1.7029 1.7011 3.1199 0.638 3.1197 -0.7482 1.5098 -1.4534 -1.3285 -2.7388 -2.614 -3.3191 0.9661 1.5413 3.5279 3.1826 0.7121 0.7981 3.4688 3.2118 -1.0233 -0.7965 -3.2776 -3.0542 -0.1448 -0.5437 2.3889 0.0537 -1.0705 -0.0587 -0.1272 -1.0415 -0.1322 1.3623 1.064 -1.3327 1.0599 -1.3369 -0.1407 -0.9693 -2.0398 0.8884 -0.7945 0.6679 -1.0637 -2.0309 -0.3607 2.0063 -2.2743 1.9992 -2.28 -0.9365 -0.1858 -0.8579 0.3226 -0.7011 0.8795 1.4013 -1.2383 0.8173 -0.3389 0.6855 0.4075 0.1441 -0.1338 -0.2655 -1.5064 -0.2121 1.2481 1.6895 2.1564 1.9529 -1.5475 -2.0912 1.0138 0.5117 0.05 -0.4475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E5CF8900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18337969917044981292 10922523 26 18343866606304904255 12346645 44 9295285028245083336 12932764 1 17313098683344174171 13296908 3 16845576374662884338 13571099 22 18131354106810683646 13705890 14 18060419097275893794 14115302 16 18130788996810368455 14250199 8 18334863865310891949 14252887 29 13901914448456999471 14350558 41 17846785104432064126 14911166 2 18187363220745237355 14943859 89 16226049989704075659 14993402 34 18260266326165943371 15309172 13 13839984413152023347 15775835 57 17240480303831829531 16945 1 18261401022186875043 18186145 218 18114175363519823973 18981168 100 15793445047922049172 200 152 16702299035969865363 20201158 50 18060139829670072463 20233049 118 17385715872860693692 20279233 1 17989767808384849986 20645476 183 18114453527124813531 20871999 31 18336275543524601796 21119208 17 18408600362180571879 212847 35 16877932811725142069 21730867 7 17418091035758835114 22485316 2 16702294664014774959 23402539 116 18339353059427820060 23557571 272 18060414694881986545 23559900 14 18131063849253366704 2748010 2 17970641906725061153 296302 2 17275384317503442906 3060560 45 18261099773302474903 5262128 65 18340222854671864429 549884 4 17894634763841030860 57812782 119 17989203737455299466 69090 78 18060693996758200015 7364860 26 18199467838792690072 74978 22 18113623429540442643 81228 2 18045796593602279656 93112 12 18335985349948954759 9709674 26 17988928855311715999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.71 7.22 1.61 1.15 3.72 0.53 -0.04 -1.36 2.17 -0.28 0.4 -0.34 0 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.94 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 11 10 2 5 13 8 12 9 3 4 7 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 -0.56 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.56 4 0.2 6 0.28 7 0.14 8 0.28 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 5 2 4 5 6 8 rings 6 9 11 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 1