8031245 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 17 16 16 8 8 7 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 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 14 14 14 15 15 15 17 17 17 19 19 19 20 20 21 21 22 22 23 24 24 25 23 11 16 16 13 18 12 13 14 10 15 16 10 12 18 20 36 11 13 17 18 26 27 19 28 29 30 31 32 33 34 35 21 22 23 37 24 38 25 25 39 40 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 7.9754 -3.9187 -6.7044 -0.9856 1.1547 -0.7979 -4.666 -2.6686 2.8608 -3.3486 -2.8365 -1.4433 -1.4572 0.5846 -5.3794 -5.1882 -0.6617 1.5441 -5.1943 4.0404 5.2724 3.9369 6.4344 5.0991 6.3477 0.8146 0.7388 -6.4467 -5.0494 0.293 -0.4848 -1.2306 -4.1391 -5.5507 -5.7507 3.0102 5.336 3.0105 5.0331 7.2446 -0.2192 -2.1901 -1.3413 -2.3785 0.1536 -0.072 0.2873 1.3588 -0.1285 0.2445 -0.9873 1.1721 -1.2458 -0.1909 1.5604 -0.9604 2.3821 -0.0311 2.2454 -0.0338 -0.1588 0.1802 -0.0671 0.272 0.1484 0.5472 -1.1859 1.3783 2.2107 2.452 2.3238 3.2948 2.4697 1.6184 3.1875 -0.2864 -0.3269 0.2865 0.4398 0.2222 0.6322 -0.3337 -1.1661 0.6527 -0.7868 1.0681 -0.2136 0.6409 0.8031 0.2356 0.2247 1.0363 0.6619 1.5269 -0.266 -0.5844 1.4909 0.3616 -1.6043 0.0269 0.6472 -1.3375 -0.1189 -2.1036 -1.4943 2.2994 1.9608 -0.1026 0.5519 0.9645 2.5686 1.2881 -1.7917 -2.4277 -1.6293 1.7976 1.7196 -1.8819 -3.1747 -2.1038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A8C0D00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11025803110874140094 10165383 225 18336261238165347557 10670039 82 18114172030604409029 11089746 13 17675926512762399044 11315181 36 18343306976814935704 12236239 1 17967249784720592226 12516196 113 16128659656605363634 12788726 201 18270119006870788312 13167372 99 17168144508057186988 13533116 47 18339638941753627106 13540713 4 17978500160117304019 13540713 5 18122618358717405619 13668630 136 16558756727796099326 13685833 64 16486977323195617991 13690498 29 18265892635341913295 13782708 43 16915961586583789158 13914758 101 17967811609835576400 14251752 14 18259982665304080158 14848160 23 17418379099341965486 14933364 13 10737284645965722818 15183329 4 17240196642938324470 15348495 7 12829503583683537468 15461852 350 18412547622389334622 15716309 27 13901913305911419702 17870717 6 18131641079714629447 1813 80 13614251399147122856 19489759 90 18342744009517978210 20511986 3 18187637021148140138 21150785 3 17749387092063994123 21267235 1 18271804679542020347 21623969 137 15554455093751420204 22122407 14 16588322569797756988 23198884 109 17749108911242569719 23402539 116 18412824689753809137 23559900 14 18202558505896059096 2838139 119 17022903432474184869 2916195 48 13767925745245605557 3004659 81 18410570717035020376 314194 84 14908183057933873934 335352 9 18343293778986888373 34797466 226 18059859518998627832 3633792 109 17895186654596764378 4015057 19 16486684878650933403 44880568 143 18131638863528205880 5283173 99 18412259540846256441 57724786 102 15357996589525603278 58902169 19 17531244006356263158 59755656 215 18202284705904957182 59755656 520 15430040963105775760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.39 19.33 1.93 1.55 19.97 0.32 -0.52 -1.97 -7.69 -4.1 0.13 0.94 0.36 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 21 42 31 19 48 24 50 5 46 26 32 47 10 30 11 18 41 6 29 39 33 55 23 27 36 51 12 38 15 28 40 1 17 9 43 20 2 22 16 52 44 34 8 3 53 45 13 37 25 49 14 4 54 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.28 11 0.12 12 0.45 13 0.62 14 0.36 15 0.3 16 0.58 17 0.06 18 0.57 2 -0.24 20 0.12 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 3 -0.38 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.42 7 -0.47 8 -0.62 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 5 2 7 10 11 16 rings 6 20 21 22 23 24 25 rings 6 6 8 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 2