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1.8469 2.3062 2.655 3.7967 3.7712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340E74E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.5028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11408170 132 9871475339475142626 11456790 92 18272644615751105392 11761917 87 18270122284448494278 12166972 35 17676489411044546292 13008946 62 17902805386142555516 13383665 225 17750808829898454286 13627175 4 15574717967707064657 13692114 37 17022618685191441682 13782708 43 17968648299213480718 13947935 32 18131066009364337656 14849402 71 18058445572731345969 14856354 85 16773784940355205293 14904525 67 14764051420143779475 15183329 4 16630518557438059637 15475509 35 17241590738447741466 15510794 2 18113328705233065869 15510800 12 17022916648842551947 1577012 14 17632290202853377525 20105231 36 18341897347042748342 21130935 74 18411694400475351415 21267235 1 18340200787989779830 21521721 280 18272085032767135342 21781051 124 18114473283710793566 21781055 127 16487260963547989478 22149856 69 18260838072735081261 23081809 10 17489008444670497532 23522609 53 17560237062718069693 23569943 247 16809526550075046322 23576562 1 10951749882236912961 25242607 90 16661500657464956569 2747138 104 17967533471843148981 3178227 256 18343016658448224126 3383291 50 17168147875580495099 3663271 9 18130784594690397295 397830 11 18187640327608385101 4093350 32 17131832093242077548 45377200 153 16226062088637778403 5104073 3 18337662023666969152 54039377 194 16371020594375737083 54076057 127 18412542129179007744 5758199 1 18130507526186680037 58083652 198 18271511036390366197 68570916 9 18130496539296600215 999808 66 17894916235509289311 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 655.41 29.88 2.83 1.94 36.99 0.35 -0.76 -5.12 -20.58 -7.81 -0.71 5.36 0.09 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1469.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 9 20 29 12 19 27 6 4 17 28 11 18 15 25 21 22 2 7 23 13 30 3 24 14 8 26 10 5 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.28 10 0.31 11 0.09 12 0.36 13 0.36 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 -0.14 19 0.54 2 -0.28 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.01 33 0.63 34 0.28 35 0.15 38 0.15 39 0.15 4 -0.43 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.62 7 -0.62 8 -0.73 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 20 24 29 31 rings 5 2 21 25 30 32 rings 6 18 22 23 26 27 28 rings 6 6 7 9 10 12 13 rings 6 9 10 11 14 16 17 rings 34 0 0 0 0 0 0 0 1 2