32626792 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 44 45 46 8 8 8 7 7 6 6 6 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 26 26 26 12 13 21 6 7 28 8 21 32 9 14 27 8 12 13 17 18 11 12 15 13 16 29 30 31 19 33 20 34 22 35 23 36 20 37 38 24 25 39 25 40 26 41 42 43 44 45 46 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 9 14 27 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 43 44 45 46 1.5999 1.944 -0.6811 -0.5882 -0.402 -1.3146 0.5194 0.6282 -2.5281 2.9134 3.0075 1.6733 1.8668 -1.6648 4.0059 4.1925 -2.4157 -3.759 5.1852 5.2785 -0.9928 -3.5344 -4.8775 -2.1049 -4.7651 -3.1864 -0.7039 -1.1702 -2.1611 -0.7508 -2.3036 -0.978 3.9592 4.2893 -1.4622 -3.8861 6.0312 6.197 -3.4463 -5.8352 -2.5663 -1.6531 -5.6354 -2.779 -3.9779 -3.6343 -2.709 2.6219 2.6709 -1.3409 1.5152 -2.2182 -0.6384 0.7008 -1.5096 -0.818 0.5716 -1.484 1.3981 -3.5009 -1.5931 1.1904 -0.7517 -1.6146 -0.9743 0.4154 2.4512 -0.0988 -0.9615 3.1992 -0.2038 3.6819 -2.5267 -0.8547 -3.3077 -4.0578 -4.1594 1.1723 -2.6788 2.2727 -0.6595 -2.1784 -1.577 0.896 0.4932 -1.0389 2.5573 4.053 0.3064 4.3781 4.1973 2.8428 -0.3798 -0.3444 0.8263 -1.1948 -1.1762 -0.3175 -0.8051 -0.7888 0.2449 0.0655 0.075 -0.3728 -0.3522 -1.069 0.4753 0.4927 1.4105 -0.4027 0.8915 0.8999 -0.3414 1.9286 0.1151 -1.0554 1.2809 -0.1059 0.5416 -1.8731 -2.0269 -1.3076 -0.4702 -1.9411 0.4778 0.5083 1.9236 -1.3208 1.2088 1.2238 2.8348 -0.3914 -1.8143 -1.5725 1.683 0.6346 -0.6584 0.4356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01F1D86800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.3052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18040715887645522741 12293681 4 18114471148932349003 12422481 6 18048910440860663809 12553582 1 18263943157537020015 12633257 1 17988373636394211065 12788726 201 18335432291474235588 13004483 165 18335414703430164705 13140716 1 18192712469400411990 13965767 371 17912677646990481987 14790565 3 17470454400875111740 14840074 17 18336840795759906540 15042514 8 18191578662975319876 17980427 23 17632019757980222207 1813 80 17531246188425957014 20261772 1 18412547630425517538 20511986 3 18129931369230162787 20715895 44 18198632034494618881 20739085 24 18116718606734460316 21033648 29 18058150770380789424 21197605 99 18194690272656540369 2132832 1 17626650949818103255 22182313 1 18198630930176288438 23184049 59 18410018770698309383 2748010 2 18051983523719056078 350125 39 18410292549610726652 4340502 62 17977104561781556885 4409770 3 18263065678955556549 460360 51 18263646156617823702 5104073 3 18191564416969739632 5171179 24 17839187311829133319 5951187 136 14613802873020338457 653340 110 18341333271612209441 7064713 232 18060149721158707531 7471813 234 17197120169654051263 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 9.66 3.96 1.27 4.45 2.11 0.3 -1.5 4.34 -2.9 -1.3 -0.84 -0.1 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1102.329 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 6 8 19 30 38 23 35 48 17 9 33 10 27 36 29 3 14 32 18 1 37 41 28 25 5 26 2 24 15 46 42 12 44 7 11 43 34 45 47 21 31 39 22 40 20 13 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.09 11 0.09 12 0.47 13 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 0.06 25 -0.15 28 0.4 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 43 0.15 5 -0.54 6 0.51 7 0.11 8 0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 10 11 15 16 19 20 rings 6 7 8 10 11 12 13 rings 6 9 17 18 22 23 25 rings 26 1 1 0 0 0 0 0 1 24