53029023 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 47 48 49 50 51 52 53 54 55 56 57 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 11 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 29 29 30 30 32 32 32 10 14 31 32 7 9 10 11 12 14 16 39 12 15 10 11 33 34 14 35 36 13 17 22 23 20 37 18 19 21 38 24 26 25 27 21 40 41 29 42 30 43 28 44 28 45 46 47 48 49 50 51 52 31 53 31 54 55 56 57 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0.3745 -2.4852 7.7653 -0.1926 2.5787 -3.7085 0.0653 1.6862 -1.3899 0.5769 2.7704 1.3633 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0.4995 -1.9402 -1.6021 1.6424 1.8335 0.0973 -0.547 1.8756 -0.3916 -0.7394 -0.0648 -0.2185 0.6346 -1.6574 1.8815 1.4042 2.7565 -1.2394 -0.129 -1.79 -0.9364 0.277 0.1421 -0.4488 1.3494 0.6651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0329289F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.3475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16128651968582534546 10050765 1 17977383837824299378 10411042 1 18409728461090038828 10670039 82 15936401222489277199 10904742 90 9583518720164301662 11297750 10 18336536171195359300 11410812 94 16370994154366717974 11672396 167 18268705177812795647 12107183 9 18341905074047050937 12107698 1 18412263947936096733 12166972 35 18272653489042937809 12202916 173 18408886235173054810 12236239 1 17988647423695764467 12342043 65 16953688226934624747 12422481 6 17489592250837291750 12516196 113 18408884040454497330 12539745 222 17988362551806020920 12645989 146 18409730699073546087 12760667 363 18333454222452153585 13248334 5 18121498226704649932 13590594 115 18408047308212394833 13631057 29 18334857165815784608 13782708 43 17676765457113957067 13811026 1 18410001131468019836 14040222 275 18265072305177798894 14068700 675 18273217503858306025 14117953 113 18342740702599045103 14394314 77 18337955593382082555 14681490 219 18260827064216638171 15021287 119 18412268354904481553 15183329 4 18260827111873007875 15320294 125 17417806292818616983 15419008 47 17748818631852097381 15420108 30 17766295184550395705 15439362 3 18047471411688687269 15927050 60 17764310939634334180 16087824 20 18338233765882428805 16992610 120 10159693651733191578 16992752 21 18411429388962556204 18681886 176 18342451595291661635 20028762 73 18202004338903325374 21267235 1 18410577250402944446 21583282 1 17751654375403406020 21792934 111 18411692184731104256 21792961 116 18041271071944541038 23522609 53 18122658090964741557 23559900 14 18266735965044263659 24771293 8 18272657865598761824 249057 3 18341332275670173271 3103668 31 18115019685482544413 3633792 109 17095527288470472310 4015057 19 18263647441160893115 4112364 45 14045449111726240536 4149490 64 18266744769880760059 4340502 62 14477249262082979996 437815 12 18261111885410780533 463206 1 18261396688576169890 5219985 9 18407760331060246372 5969126 39 18409726227422013412 6086070 43 18262780931641053613 9555976 147 17488758869249272371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 21.58 4.03 0.98 6.93 5.07 0.12 -20.11 3.15 0.73 -0.96 -1.16 -0.03 -1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1363.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.1 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 44 19 48 57 2 39 6 11 17 20 43 55 63 16 54 26 62 56 37 45 29 42 33 40 60 7 59 35 49 22 51 28 46 34 41 61 4 12 52 50 36 47 25 58 3 30 9 5 23 15 18 8 53 21 14 24 10 31 38 32 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 0.57 15 -0.15 16 0.12 17 -0.15 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 37 0.15 38 0.15 39 0.37 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 52 0.15 53 0.15 54 0.15 6 -0.55 7 0.12 8 0.12 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 22 23 29 30 31 rings 6 16 18 19 24 25 28 rings 6 7 12 15 17 20 21 rings 7 4 5 7 8 10 11 12 rings 32 0 0 0 0 0 0 0 1 9