57396943 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 8 8 7 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 7 34 16 39 5 11 13 6 7 8 12 6 9 19 20 21 11 22 10 23 24 10 25 26 27 28 29 30 14 15 31 32 33 16 35 17 36 18 18 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 4 6 8 7 12 2 1 5 3 9 6 19 2 1 7 1 4 11 22 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 0.462 -4.3801 3.1729 0.3141 2.6708 1.1944 0.808 0.5011 2.8753 1.9377 2.3275 -1.1967 3.4689 -2.1187 -1.6367 -3.4809 -2.9987 -3.9208 3.2618 1.0694 0.9084 0.3064 -0.0043 -0.0031 3.9163 2.7163 1.9297 2.3346 2.6115 2.587 4.1847 3.9472 2.5798 0.6838 -1.7959 -0.9665 -3.3421 -4.9791 -5.2748 1.9797 -0.4713 0.6157 -0.2834 -0.1919 0.0745 0.6057 -1.8098 -1.7005 -2.3288 0.58 -0.0515 1.9895 -0.3689 0.4742 -0.1606 0.6823 0.3652 0.0546 1.1253 -0.525 0.3058 -2.1048 -2.3696 -1.9078 -2.2105 -3.4167 -2.1956 1.4005 -0.3144 1.9981 2.5404 2.5459 2.4753 -0.7726 0.7385 1.0914 0.5322 -0.2636 0.953 1.5015 0.2115 -0.0106 -0.9147 -1.2293 1.1764 0.2652 -0.6886 0.3358 1.4133 -0.2517 -0.1985 0.7456 -1.4667 0.5284 -1.6841 -0.6866 -1.8074 -1.5194 -2.1048 2.1045 1.1932 -0.5365 -0.4108 -1.6486 0.1897 1.3455 2.0866 1.9842 -1.0282 0.6193 -0.5098 1.7596 1.7013 -2.2764 -2.6299 -0.8685 1.1815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BCECF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 37.07 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18040709221708423981 10646746 165 17168136819448405740 107287 299 18408881836830338839 10980938 120 18060134340648763374 11031198 65 18412538833963210724 11086676 242 17488745566928389306 11132069 177 17313104155322426461 12236239 1 16988560199828656279 12491281 212 16558476377995019363 12654215 9 18337942407668803836 12932764 1 18272926107707101207 13134695 92 17987220163029299556 13221675 6 17418377999534840977 13224815 77 18187357736298970815 13296908 3 18335136458389959103 13581323 91 16370721552048647899 13583140 156 16516504733570934908 13705890 14 17968100776629540662 14144814 61 16774074077141770085 14289901 80 18411131446574518253 15219456 202 18186800253638418159 16945 1 17917702548162426184 17862501 102 14779538028330684984 1813 80 17486786177474277006 18186145 218 18343306963439410310 19049666 15 18116141169729534413 19422 9 17275102825626593895 19784866 34 18129942424549952664 19786989 88 18335137652280208028 20279233 1 18186794769123417247 20361792 2 17774149098679762255 20645477 70 18271516499330018407 20671657 53 18122347878709402606 20820808 20 18341049705086223544 21730867 7 18335137574828319846 22112679 90 16845564284382609219 2255824 54 17846774139586233796 22802520 49 18043525014973209333 22854114 111 18410571769059284750 23175994 123 18194965136660373646 23402539 116 16878219874501978771 23419403 2 17038886891663360834 23526113 38 17900812752306018895 23557571 272 17458064859028697653 23559900 14 17241044280145680919 23598291 2 17274822420117696015 25 1 18201157771184815200 2748010 2 17749949951685913551 3082319 5 16343699971496079045 458136 41 18410301345291967330 474 4 17558814320441323816 495365 180 18193531421111204495 528886 8 16487257694365454316 6049 1 18041562429793824677 633830 44 17845939653168668592 74978 22 17489294317909912135 77492 1 17060613391535687855 7832392 63 16343986935441059345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 353.71 6.75 1.8 1.47 4.7 0.38 -0.03 -0.72 0.07 -1.9 0.12 0.55 -0.25 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 756.198 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 6 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.27 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 2 -0.53 3 -0.81 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 5 0.27 7 0.28 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 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 12 14 15 16 17 18 rings 6 3 4 5 6 7 11 rings 6 4 5 6 8 9 10 rings 18 3 3 0 0 0 0 0 1 3