2818 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 17 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 22 6 7 10 8 9 12 10 14 35 13 16 8 24 25 9 26 27 28 29 30 31 11 13 15 32 33 34 17 16 18 19 36 21 20 37 22 38 20 39 41 23 40 23 42 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 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 5.186 -1.6132 -4.2856 0.6603 1.9247 -2.4356 -1.984 -3.9173 -3.4754 -0.4788 -0.5383 -5.7106 0.6573 2.0122 -1.7897 2.5679 0.3221 2.8544 -1.9525 -0.9003 3.9387 4.2065 4.7512 -2.1798 -2.2376 -1.7471 -1.4069 -4.5066 -4.1386 -3.6823 -3.7355 -5.9927 -5.9838 -6.3146 0.4497 -2.6254 1.1177 2.4295 -2.8915 4.3888 -1.1173 5.8016 -3.098 -0.9339 -1.8921 -0.8825 1.8304 -1.1215 -1.7684 -0.9796 -1.6127 -0.1756 1.1544 -1.7772 2.0694 -0.6481 1.8024 0.6034 3.5299 -1.784 3.1302 3.997 0.6862 -1.6866 -0.4432 -0.3859 -2.1146 -2.8158 -1.4913 -1.2136 0.0607 -0.607 -2.3208 -2.4869 -0.7689 -2.0264 -1.8338 1.1952 4.2069 -2.7685 3.5784 1.6595 5.056 -0.3309 -0.1688 0.2115 -0.0397 0.5575 0.1543 1.4061 -0.9308 1.0523 -1.234 0.2208 -0.0602 -0.347 0.1123 0.2869 -0.4749 0.0269 0.2466 0.2246 -0.4618 -0.0207 -0.2975 -0.0982 -0.3663 2.1788 1.8285 -0.7054 -1.8218 1.9473 0.7808 -1.6197 -2.0305 -1.1326 -0.6786 0.5325 0.8471 -0.7975 0.5415 0.4216 -0.7674 -0.4888 0.0665 -0.6194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16172563898706513850 10411042 1 18410572881429693851 10616163 171 18194965141366771542 10693767 8 18269540780273349191 10906281 52 17974009749802288384 1100329 8 17324918158196438307 11045515 52 18261106404911010045 11578080 2 17703206490942294281 12107183 9 18343031004092244859 12236239 1 17845660377668926555 12422481 6 17916039975023095691 12553582 1 18339074994803017366 12643181 29 17548142126493332134 12788726 201 18261106340138464562 13004483 165 18341322340551026390 13134695 92 18266178507874024413 13140716 1 18339641118927168400 13540713 5 18116160966003830894 13544653 18 18335144206268387374 13690498 29 18269571442271241918 138480 1 15240039435224387949 13911987 19 17828222209220408460 14178342 30 18047169883778262194 14347332 77 18338801096544567710 14790565 3 17544203034979887845 14866123 147 18194967344710965625 15042514 8 18267023855974354265 16087824 20 18338234835651733909 17357779 13 18261946440257990797 17492 89 18338234843893320358 1813 80 18271822240660902695 18335252 114 18338784699034100127 20775438 99 17335284719406644623 21279426 13 18261945276828229973 21307412 95 17337323965795418534 21478907 32 18410855425768429926 21641784 216 18041860470866111324 21703447 108 18337939131189246634 221357 26 18262506096593910511 22182313 1 18266716125847050709 22950370 63 18411141363485667239 23175994 123 18261113023745867007 23352939 185 18270969041080995017 23536364 44 18189878852126460719 23557571 272 18341620274469909646 23559900 14 18125713484482136530 23598288 3 18268143167380129798 2748010 2 18339065073502722000 2871803 45 18260266356589755010 3091708 16 9208145450115028009 3421961 26 18268146642066726753 352729 6 18052252886819439244 44062 13 18051699841604337494 46194498 28 17459746124087454895 463206 1 18265332983364329366 5104073 3 18268143163950150874 58779409 54 18193269702688902916 59025328 239 17626062633724073981 6443956 14 18264487467401273213 70251023 43 18409728456510254690 7164475 11 18337114475819205588 7237137 82 18262812765637783108 7970288 3 18411135857079845439 81228 2 18333726905615582777 9709674 26 18335988575944108762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.27 9.73 4.33 0.91 2.51 4.02 0.05 -10.78 -1 -1.2 -0.33 -0.71 -0.33 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 6 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.2 11 0.01 12 0.27 13 0.42 14 0.1 15 -0.15 16 0.18 17 -0.14 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 0.18 23 -0.15 3 -0.81 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 5 -0.63 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 11 13 15 17 19 20 rings 6 14 16 18 21 22 23 rings 6 2 3 6 7 8 9 rings 7 4 5 10 11 13 14 16 rings 23 0 0 0 0 0 0 0 1 3