5720368 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 8 8 8 7 7 7 7 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 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 12 6 6 5 16 34 19 35 11 17 27 9 11 14 12 15 12 13 19 13 28 20 29 21 30 17 22 18 23 25 31 21 32 33 24 36 24 37 38 26 39 27 40 41 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 10 12 13 19 5 31 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 1.1012 4.7657 5.0262 -2.1632 -0.8615 4.572 -4.7998 4.2536 3.3472 1.458 3.7466 1.89 2.4472 5.6159 3.7982 -3.2186 -4.5393 -5.5649 0.1519 6.0617 5.1551 -2.922 -5.2567 -3.937 -6.8844 -7.1559 -6.087 2.0912 6.3545 3.1086 -0.1963 7.1201 5.5051 -2.404 -0.6327 -1.9011 -6.0438 -3.7033 -7.7082 -8.1702 -6.2383 1.7434 -2.5165 -3.0233 -0.3514 -0.0012 -2.3354 -1.124 0.1247 1.1436 -0.5463 -1.2275 0.8582 -1.54 0.4496 2.446 0.2083 -0.1927 0.3984 -0.837 1.7492 2.7447 1.1771 1.3676 1.7551 -0.0103 -0.9697 -1.4907 -2.5492 -0.3011 3.2395 -1.8468 1.9819 3.7536 -1.0313 0.956 1.4982 1.8263 2.5039 0.4171 -1.2972 -2.2439 -0.7777 1.8307 -0.2968 -0.7035 -0.5978 0.6238 -1.1297 -0.0016 -0.3572 -0.1848 0.2588 -0.4687 0.1737 0.0894 -0.613 0.0349 -0.193 0.5745 -0.2742 -0.166 -0.5164 1.006 1.5442 1.7583 0.3386 -0.6261 -1.3266 0.3708 0.3603 -0.8879 -0.072 -0.0905 -0.7143 -1.4166 -0.8414 1.1969 2.1387 2.5089 0.9056 -0.8215 -2.0928 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057493000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.585 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18119242862879927090 10595046 47 18343303686569364713 10912923 1 18272091586887099217 11059845 2 17054717616998382746 11524674 6 15647049409012344361 12107183 9 17909556055737135321 12166972 35 18343021081758013585 12236239 1 18343303656678452493 12596602 18 18410576176170412939 12616971 3 18339930320681627353 13533116 47 18410853269742320338 13782708 43 17386282082515366811 13785724 45 17838343973831753582 13914758 101 18114458960638023685 14251764 18 18412824694623704952 14341114 328 18130793339212104809 14394314 77 18343028791831627705 14739800 52 17846488288360200336 15183329 4 18410857672041593997 15250474 111 18272642455193300631 1577012 14 18272655632358114585 17844677 252 18261392187402412285 17857418 61 18413388735483021177 19377110 9 18201726158651086651 20028762 73 18341891831946017478 20157964 124 18334295392097709818 20511986 3 18342166770171829513 21033648 29 16805036311969444703 21065198 48 18343023281034170977 21344244 78 18268976636666400208 22061861 79 17458345226109574091 23081809 10 18202001028005025495 23522609 53 17986980555568553057 23559900 14 13407369533517164023 25147074 1 18270952539985559246 255183 451 18197222456546544182 3004659 81 18202006503882671134 335352 9 18408046234965527358 34797466 226 15841274847592260080 3633792 109 18261101968742530223 3663271 9 18413674612790628619 397830 11 16227186987759444945 4073 2 18041564766077042994 4325135 7 18201722877348995285 4516262 110 18338230587506767148 5104073 3 18337684048480329049 513532 50 17917162636993823556 5758199 1 18339081605390987484 67856867 119 18272088361715410521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.12 19.9 2.64 1.19 15.31 0.51 0.36 0.67 0.03 -4.71 0.34 0.95 0.01 -3.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.13 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 37 42 31 17 25 28 40 39 23 29 14 38 34 30 8 41 2 26 22 35 21 36 24 27 16 6 5 7 33 32 10 18 19 20 11 15 13 3 4 12 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.57 10 0.01 11 0.18 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 0.31 19 -0.05 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 40 0.15 41 0.15 5 -0.5 6 0.84 7 -0.62 8 0.03 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 donor 1 7 acceptor 6 16 17 18 22 23 24 rings 6 7 17 18 25 26 27 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 20 21 rings 27 0 0 0 1 1 0 0 1 5