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-0.9685 0.851 -1.368 -0.4832 -0.7168 0.2015 -0.9962 2.0758 1.518 1.0953 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D142BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.8359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.782 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17841705507257520223 100830 39 18411419493447732321 10162869 55 18337102462611211983 10209105 3 18191585238724348138 10299344 5 18411136939953760163 10580692 12 18410293618281584109 10917259 128 16915950548285743209 11315181 36 17489591178166339451 11719270 70 17917714595187496110 12089408 11 18202844349218317611 12107183 9 18409731767971776407 12592606 108 18410011048510699903 13885169 127 18272089383837869075 13914758 101 18413111641293772939 14251764 18 18411139138444207309 14347424 109 18413105078810864152 15131766 46 16412356875265625104 15183329 4 18341621425552942693 15301273 46 15936125266366030767 15347591 1 18118127106672526495 15419008 145 18336541599574507809 15419008 47 16588297298468377909 15461852 350 16988559135056594951 1577012 14 18339926016607464711 15840311 113 17968098668344015309 16120349 18 18339637945220883240 18335252 98 10735879487090044333 19301679 30 17987802878875904478 20105231 36 16008752398947976003 20554085 129 15985099691557734654 21130935 74 18413107290629825162 21150785 3 9007057963518366757 21267235 1 18334295323953466998 21315763 28 18410575102671097229 21591340 7 18342735222468753111 21792934 111 18409439293542103456 21792961 116 15502640599270050655 23522609 53 18117868622498159020 23569917 315 18335989748761435331 249057 25 18272384065729025105 249057 3 18259986002261645127 3178227 256 17530683212876675170 335352 9 18335985345416513623 4073 2 17750802231805235978 437795 160 17702932747524010775 44555599 121 18410018770967594573 6009941 240 17385447639985445387 6299153 45 18410580548288910097 6691757 9 17274829090693296575 99344 41 18342739602882201711 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.34 30.08 2.4 0.94 17.51 0.15 -0.14 -0.69 -5.09 -2.02 0.09 0.16 0.4 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1272.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 44 24 10 7 37 15 38 35 28 25 45 18 48 30 42 4 29 40 11 43 33 8 21 13 5 16 39 23 31 34 27 12 20 9 22 47 3 36 17 46 26 2 19 6 32 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.18 10 -0.9 11 0.37 12 0.37 13 0.3 14 0.3 15 0.72 16 0.69 17 0.31 19 0.41 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.08 24 0.08 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.62 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 15 cation 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 5 6 11 12 13 14 rings 6 7 8 15 17 18 19 rings 31 0 0 0 0 0 0 0 1 6