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-1.5947 -1.7278 1.4434 1.8556 -2.6667 -3.3501 2.0889 -2.8658 -1.6815 2.1087 0.3825 1.2841 1.9103 2.9258 2.5702 3.9243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0041A34300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.1894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16805331002708088373 10006869 2 18411695483123569212 10165383 225 17313110761646999886 10319926 262 14634864216050770047 10554248 39 18200300040509531959 10693767 8 12535354462929341221 10816530 90 17988924470282125297 10906281 52 18131078130214921331 11408170 132 15266787594955404385 11475781 23 15841260502475123515 11607047 191 15409738464648366242 12047536 79 15357971270150314925 12342043 65 16299779833638773002 12596602 18 17967253105189274259 12661589 4 12324239438962356192 12778500 126 18335417963895515170 13533116 47 17458344100411560874 1361 4 9943514233309924329 13782708 43 11458424661505839727 14216079 64 8070026645774583809 14347332 77 9367354725833641527 14739800 52 18338226167795138376 15082195 135 17275112716688311305 15183329 4 17060344007319294105 15238133 3 18130497596233088154 15352257 5 8142082053473795545 15392192 104 16371307596474120067 15475509 35 11746932118223543540 15840311 113 17967811622741759099 16096371 109 18042405738460397307 17852330 31 18113896082723335330 1979834 28 16805040726958720710 20567600 247 9439415622094590077 20578428 11 11603408446261365374 20642791 268 17604992696690876622 21033648 29 18261401108118051190 21130935 74 17603868901798355891 21344244 181 11743838088561709325 21344244 78 16225767419621501317 21521239 73 12463572880875074583 21792934 111 16878216477715344917 22122407 14 18412267271855727785 23379529 103 11855079579969199232 23559900 14 18272094872891444398 23569914 152 13611462870298094085 249057 25 18199159902601499303 2748736 6 18201999911503672981 29717793 49 12247682656064874719 3472631 163 18343304790317801351 3663271 9 18114181965022169771 3680242 22 18187082845296167293 3918712 181 18202843241117470441 397830 11 17458355169280404059 465052 167 13045934725180787118 5104073 3 17894625997881761499 5718773 13 8069760571606630421 59682541 52 14261357933576747101 6712543 237 16588032312461524579 6898599 12 17560237059008126367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.26 21.46 3.09 2.23 53.6 2.63 -0.36 18.11 -6.27 -4.95 -1 -3.22 -1.12 -2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 20 34 44 15 1 28 12 52 55 5 7 50 61 53 59 24 57 25 27 48 35 19 22 37 45 30 18 56 46 47 29 8 17 62 36 42 38 43 9 26 16 10 6 32 33 60 23 21 58 49 14 4 54 31 2 41 51 13 40 63 39 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.2 10 0.27 11 0.3 12 0.54 13 0.09 14 0.1 15 -0.15 16 0.1 17 0.03 18 0.07 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.29 27 0.14 28 0.14 3 -0.81 4 -0.73 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 6 0.27 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 donor 1 5 cation 1 5 donor 5 3 6 7 8 9 rings 6 13 14 15 16 19 21 rings 6 17 20 22 23 24 25 rings 7 1 5 14 16 17 18 20 rings 28 0 0 0 1 0 1 0 1 4