52940467 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 43 16 9 8 8 8 8 8 8 7 7 7 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 7 -1 11 1 1 1 1 1 2 5 5 6 7 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 24 25 25 26 26 3 4 9 17 16 24 27 23 11 11 12 13 22 23 41 27 14 30 31 15 28 29 16 34 35 16 32 33 36 18 19 20 37 21 38 22 39 22 40 24 25 26 42 27 43 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 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 33 34 35 36 37 38 39 40 41 42 43 -4.0139 -3.9456 -4.2649 -4.3827 4.4201 2.2047 7.6111 5.6966 -4.6786 1.7817 6.3721 -4.5009 -4.3577 -5.4245 -5.2787 -5.192 -2.2947 -1.6708 -1.5601 -0.3123 -0.2017 0.4224 2.5712 4.0053 5.0557 6.1886 5.7498 -4.5073 -3.3189 -3.4618 -4.7574 -6.3136 -4.999 -5.2469 -6.4692 -5.907 -2.2239 -2.0258 0.0973 0.3585 2.25 5.0154 7.1971 1.5439 -3.0926 1.6135 2.6331 -0.2173 1.2727 -1.3158 -1.3356 0.0877 0.4442 -1.0559 -1.1103 -0.2074 -2.2292 -1.3105 -2.5581 1.2175 1.5783 0.5987 1.3202 0.3406 0.7014 0.7333 0.3604 0.4897 -0.0429 -0.4596 0.6854 -0.5377 -1.4538 -0.8694 -0.9474 -1.559 -3.1215 -1.9276 -3.3134 2.0602 0.3064 1.6287 -0.1429 -0.0058 0.9138 -0.1109 0.817 -0.999 2.2399 -0.0607 0.1927 -2.1215 1.1099 2.1839 0.2039 0.0379 1.1498 1.0762 -1.2236 0.6028 -1.7374 -0.8668 0.586 -0.6083 1.5975 -0.791 1.4147 0.2205 -1.0829 -0.9652 -1.8441 -1.1838 0.0516 -1.8389 -1.3241 1.0446 2.1125 -1.75 -2.7672 1.2132 0.7467 -1.2078 -1.4096 2.5343 -1.7424 2.2111 0.8219 -2.8373 -1.5666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0327CEB300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.2439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 10 15 16487247773449884456 10554248 39 16515692135023855766 10763959 59 13840269191280591326 11545043 162 17775847912859092713 11809386 21 18409730681930690979 12390115 104 10881396530810762493 12555020 224 16950286217060968664 12596602 18 18201997716870006032 12616971 3 18261692418765412349 13533116 47 17676213451359756504 13782708 43 18343018900352015666 14251751 18 18130509716287639391 14461889 52 17346876746155302350 146900 427 13901906696489501062 15183329 4 16732979830164639418 15188451 53 18271801341360401358 15250474 111 18407757032225000922 16120349 189 9222414895827100395 17349148 13 18187375336684663460 17780758 139 16128668461573319243 17857418 61 18260829297952916818 17913733 40 15410902846669929318 18927931 339 18342748433566369287 19377110 9 13110959850904670368 19958102 18 16950562211686250906 20028762 73 18333730196404790578 220451 1 18338813229563038416 22061861 79 16226047799413179362 23081809 10 18113909251609885636 23402539 116 18041286499546546741 23522609 53 17972070035350492852 23559900 14 18129935814890800369 23569914 152 15290090613386270946 249057 3 18341898472624703525 2838139 119 12324506688717134447 312425 54 17775012228240161850 3504750 166 18044929078922397100 397830 11 17632005451291185392 4015057 19 17313679246779836404 4073 2 17203337667295502892 4098825 35 16805595959462455491 445580 37 7925911486787410210 484985 159 18339366370634504243 5085150 59 18201714038343587623 5104073 3 18060142075906560776 531348 171 17676759882362211413 5364581 5 16988837328203791785 7495541 125 18202283632500600032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.06 18.67 2.34 1.94 23.49 0.91 -0.18 10.53 -1.46 -4.83 0.04 0.99 0.07 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 46 50 32 38 54 1 11 49 19 26 36 13 44 41 52 28 30 16 20 53 15 34 43 45 22 23 18 47 40 9 29 6 35 25 21 37 12 14 27 51 5 48 3 8 31 42 7 10 17 33 24 39 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 1.45 10 -0.55 11 0.96 12 0.36 13 0.36 16 0.34 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.52 8 -0.52 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 5 24 25 26 27 rings 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings 27 0 0 0 0 0 0 0 1 2