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-1.7347 0.1719 -0.3591 0.0913 1.529 0.5819 -0.5276 0.416 -0.1201 0.7993 -0.2728 0.6452 0.1105 1.2124 -2.2527 -1.6958 -0.3439 -1.4471 1.5258 0.9401 1.3846 -2.0174 -0.712 -2.1061 -2.0888 -0.3652 -1.0777 1.6431 1.9264 0.8862 -2.701 -1.8209 -0.9927 -1.2548 -0.2105 1.0491 -0.6072 -0.3337 0.9484 1.5615 0.8691 1.5503 0.637 1.2883 -1.1359 1.2187 -0.6871 3.3842 0.9427 -0.0083 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002515900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.9268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 127.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18260265270338329578 10411042 1 18336548321883406893 10462674 369 18271535264384849980 11297750 10 18337102492977215333 11411753 29 17346053173713548244 117089 54 18336551594343447219 12013929 94 18411421710025539854 12202916 173 18410293644231989863 12539765 74 11026061478620876083 1361 4 18336828594222633478 13782708 43 18131351882550510894 13811026 1 18409444796043893514 14068700 675 18260268559797162972 14068700 686 18129384804767126942 15131766 46 16054314077586237080 15183329 4 16877663436120125658 15351339 4 17967523571769959171 15448158 6 18263641926222613279 15968369 26 17322950518346578005 16114785 44 17842009784316677521 16990366 60 18338236097469538747 17686467 74 18340479050204540760 18603816 31 17703781570896469183 19301676 85 18188776175061633211 20105231 36 17895481449254147323 21130935 74 18340485548695846170 21223535 225 14707480348393477127 21792938 169 17698427060293952069 23559900 14 18408879642297814164 24771750 20 17032768513372150605 2747138 104 18272373066570207652 3004659 81 17968093161409723854 32027 91 18194965382285996539 3418910 222 18341618127477872296 3504750 166 18191589645032667898 4144715 1 18055357929964292134 439807 62 18335424603414437999 4756088 132 17977099394498738379 6057620 51 18260555563209043244 6376802 137 18342182163007733824 6698420 124 17482563983650868952 9555976 147 18197783190143320440 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.38 24.15 6.85 1.37 27.58 4.98 0.4 -32.97 0.75 -7.26 2.64 0.76 1.52 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1900.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 16 43 15 20 32 27 11 33 47 41 39 24 23 26 9 25 28 36 2 42 21 38 30 45 14 48 6 7 22 40 37 34 44 35 17 46 13 12 19 29 31 3 10 4 8 18 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.56 10 -0.57 11 -0.68 12 -0.57 13 -0.57 14 -0.99 15 0.42 16 0.34 17 0.28 19 0.28 2 -0.56 20 0.56 22 0.28 23 0.14 24 -0.14 25 -0.14 26 0.56 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.08 32 0.45 33 0.08 35 0.09 36 0.09 38 0.34 39 0.4 4 -0.56 40 0.4 41 0.09 42 0.09 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.68 6 -0.68 67 0.4 68 0.4 7 -0.68 74 0.36 75 0.36 76 0.4 77 0.45 78 0.45 79 0.15 8 -0.53 80 0.15 81 0.4 82 0.15 83 0.15 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 25 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 donor 1 9 donor 6 15 16 18 23 24 25 rings 6 2 17 19 20 21 22 rings 6 24 25 31 33 35 36 rings 6 35 36 39 40 41 42 rings 6 4 26 27 28 29 30 rings 6 41 42 43 44 45 46 rings 46 10 10 0 0 0 0 0 1 81