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1.8394 1.7594 -3.1034 3.2007 -2.1181 -2.1388 3.2488 1.2271 3.9289 -2.7044 -3.6458 -3.8107 -2.7784 4.0164 1.9619 3.3132 -3.3365 -3.3739 -4.8957 -5.0605 5.3506 -5.6031 5.5043 4.253 -0.687 -0.6576 0.3272 -1.7421 -1.6235 -1.2267 0.1865 4.9881 -2.6742 -3.1111 -3.3974 -2.8132 1.4778 3.8873 -3.8074 -3.8729 -5.3182 -5.6109 6.1215 -6.5759 6.413 3.8659 -1.2712 -2.529 0.8878 0.1271 -1.1697 0.5703 1.0511 1.1116 -0.0227 1.9742 1.9154 -0.2935 1.4529 1.7184 -0.9981 -1.792 -0.3668 3.1048 2.7057 -1.3779 1.8311 0.5924 -3.0424 -1.5461 4.0813 3.8816 -2.6254 -3.4444 1.3489 0.1102 -1.8645 0.4884 -3.124 -3.4854 1.9849 0.1051 1.5574 2.0758 2.9962 0.9242 3.3559 2.5613 -0.7404 2.5076 0.2882 -3.6856 4.9978 4.6395 -2.9632 -4.4087 1.6438 -0.5607 -1.2689 0.1124 -3.6968 -4.3447 1.0303 1.3804 0.1538 -1.6267 0.1775 -0.363 0.4163 1.9383 -0.3153 2.359 -0.5215 0.531 1.9386 -0.7782 -2.0055 -0.8621 0.2667 -0.9487 -1.4575 -3.2132 0.7105 2.778 -0.9082 0.7293 -1.6236 -1.8795 -3.2411 -2.1103 0.3217 2.3895 0.6251 1.1612 1.2522 1.6951 0.0221 2.3618 2.4257 3.4525 1.9787 -2.2145 -0.7938 -1.6585 -4.0895 0.0494 3.736 -0.0347 -1.9484 -2.4038 -4.1611 -2.1628 -0.6343 3.0425 0.1569 0.8584 1.3671 2.2229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E915C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17542815417504117819 10369192 42 16736106970215319132 10622 236 18270100426932566487 11049842 53 17632031774940268078 11135926 11 18041561451395914516 11421498 54 17766282359213228463 11445158 3 18187654586979325527 11578080 2 17983540136345792312 12160290 23 17418376926404966429 12422481 6 17770217154994640842 12553582 1 18188208677158857466 12633046 712 17822019683222415267 12788726 201 17843689004743900575 13009979 54 18273205409451692654 133893 2 18188202217079423780 13540713 5 18342456001416092439 13583140 156 18043836344637249481 13726171 33 17129043825325881665 13782708 43 16515695411387434490 14955137 171 18115595816426007930 15021287 119 18335419019650627763 15131766 46 18043539527821424245 15320294 125 18130782305367807799 15328829 1 18343029903921350736 15484559 13 15520366565393860708 15842332 3 18342177825121828206 16728300 4 18266459798594961851 17818456 19 18060422386983485259 1813 80 18120386367377037882 19319366 153 18121523485048199576 20505436 4 17981926138879916568 20600515 1 16702299040101374760 21033648 29 17842537566428844504 22440779 20 16516828943583166805 244849 19 17095514102224697076 25147074 1 18343021133355266342 266924 1 18269557315347909453 44880168 125 17698433335616828982 46194498 28 16154005594660233646 50150288 127 17769410366868186299 508180 173 17682638932133707629 513202 73 17541945282826398666 563151 97 18119813775038265620 57527358 35 18041295330748342009 57527452 28 17342344447493644197 5912855 24 18194690495166794747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.04 11.27 4.89 3.05 2.02 0.12 0.88 4.31 -4.01 4.51 2.35 -3.28 0.77 -7.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1500.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 102 54 48 11 97 31 108 33 94 41 57 79 91 105 95 90 60 92 29 101 37 22 99 110 74 63 103 76 61 53 93 65 46 96 70 30 34 77 84 55 38 78 109 69 106 47 12 98 62 23 3 44 59 100 7 45 71 49 107 24 9 13 19 72 20 10 73 85 81 82 66 14 16 51 39 75 35 89 68 86 80 43 56 25 83 6 58 32 36 88 4 64 42 28 26 67 87 27 50 8 2 40 21 5 18 104 52 17 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.57 10 0.14 11 0.12 12 0.63 13 -0.14 14 0.18 15 -0.15 16 0.23 17 0.53 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 4 0.03 40 0.27 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 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.63 7 0.48 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 9 cation 5 2 24 31 33 34 rings 5 4 5 9 15 16 rings 6 11 14 18 19 25 26 rings 6 13 21 22 29 30 32 rings 6 15 16 20 23 27 28 rings 6 3 6 11 12 14 17 rings 34 1 0 1 0 0 0 0 1 1