25237202 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 17 17 8 7 7 7 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 2 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 15 15 15 16 17 17 18 19 19 20 12 14 11 5 11 26 16 18 20 8 9 10 11 21 22 12 23 13 24 14 14 25 16 17 18 27 19 28 29 20 30 31 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 -1 4 16 15 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 -4.4028 -6.4882 -0.402 0.6359 1.7993 6.2878 -2.848 -1.6397 -3.0667 -3.7475 -0.4255 -4.1851 -4.8656 -5.0844 4.0637 2.7257 4.3837 5.0425 5.6546 6.5621 -1.4198 -1.8622 -2.361 -3.5868 -5.556 0.5836 2.5591 3.662 4.8549 5.9264 7.5666 -2.9517 -1.1008 1.961 0.6648 0.6085 -1.1817 0.705 1.3264 -0.6687 1.5026 1.3689 -1.2447 0.9268 -0.4469 -0.2481 -0.0729 0.317 -0.982 0.1337 -0.6172 0.8001 2.3598 -1.286 2.5737 1.5633 0.1834 -0.5577 0.9035 -1.4483 0.5648 -0.7897 -0.2912 1.3524 0.7127 -0.9054 -0.2181 -0.382 -0.6212 -1.2704 -0.7259 0.0863 -0.3635 -0.123 0.689 0.5845 -0.218 -0.81 1.0116 -0.8687 1.5451 0.8156 -2.2075 -1.5661 -1.2774 0.1765 1.2368 -1.7978 -1.7901 1.5732 -1.8311 2.5019 1.1879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018116D200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 15626220247977388807 11045977 3 18059850671044218800 11089746 13 10519696779243392910 12596602 18 15770058345589868671 12616971 3 17894638049464710484 13288520 33 17821731628745918125 13668630 136 16587744222486344794 1420 363 18342738499212048460 14251751 18 18410572920036491530 14251752 14 16950555572299404925 14251764 18 15841546388562543177 14341114 176 17704071777156056632 14528608 73 8214141850370854452 15183329 4 10881392132695608188 15188451 53 18341606075192205511 15348495 7 18060414754968999386 15537594 2 18040714744999748643 15716309 27 18260548918087306564 17093844 174 18334569123396618013 17349148 13 17240205400476854636 17780758 139 18343302570130971497 17844677 252 18411984641860225040 190975 80 18270116936712180346 200 152 16515402937300385684 20281389 69 12967130493118692882 20645477 70 14346075262301485056 21150785 3 16443072703497464782 21403212 168 18342748382591264291 21623969 137 17561365080549788758 21637258 2 17821728368849714725 22061861 79 14056717929158502354 22122407 14 14979961405962273507 221357 26 12901545758192981975 23081809 10 16298387916684870068 23198884 109 13406788918294675607 23402539 116 16298384617575064932 23522609 53 17533530900268882428 23559900 14 18268140032771824337 26918003 58 18201717332008295244 270888 7 11167682962057588675 2767999 5 11959731559971518850 2838139 119 9511468800874450071 312425 54 18131074813751478971 3383291 50 18336551611977173051 351380 3 17676488345438708858 397830 11 18271515503013760512 5104073 3 18057895834471022809 5364581 5 17844797281867132625 559249 180 18186238421077957909 5924683 9 17274530049072959951 59682541 52 11097839801364631096 7062679 6 11455893572168151146 999808 66 17604446171082584043 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.52 18.58 1.97 1.24 15.07 0.73 -0.21 8.83 -6.37 -2.95 0.2 0.38 -0.02 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 817.745 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 30 43 44 31 10 32 47 34 21 45 33 11 28 48 42 38 50 23 41 25 20 14 19 2 49 5 12 8 3 36 13 24 17 16 46 29 18 9 4 7 6 40 27 15 22 39 26 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.57 12 0.18 13 -0.15 14 0.18 15 0.09 16 0.3 17 -0.15 18 0.16 19 -0.15 2 -0.18 20 0.16 23 0.15 24 0.15 25 0.15 26 0.37 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.37 5 -0.51 6 -0.62 7 -0.14 8 0.2 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 6 15 17 18 19 20 rings 6 7 9 10 12 13 14 rings 20 0 0 0 1 1 0 0 1 2