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-2.5928 3.2164 -0.5641 0.0029 -0.2809 0.286 0.0943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050966100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.2307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15140968360878401503 10165383 225 17530967982373162146 10411042 1 17980200791437610894 106641 1 14562816564513790750 10673678 19 18059858419249486828 11456790 92 18186796951030419648 11646440 116 17240487987771013173 11991303 11 17417805184469141239 12107698 1 18411981325675688373 12166972 35 17775566438356940904 12236239 1 17775565347108394822 13165053 68 18125715940929688967 13533116 47 17677044634320348050 13617811 41 15482674576079345129 13685833 64 9583520918860438125 14849402 71 18335704987295596749 14933364 13 18411982447067931911 15131766 46 18056469780738451132 15183329 4 15698000747430507241 15419008 145 18265041454301669744 15419008 47 17894627041511432829 1577012 14 17917985109665493582 15840311 113 18411983555391469509 16989713 51 16486394625979499271 16994733 274 18411134715150600201 18335252 114 18272926115922944180 19301679 30 17979630140571021378 19319366 153 16988841640193078367 20157964 124 18342459231827786182 20511986 3 17130977819825542672 20554085 129 17022897952137717011 21033648 29 18041275586735793416 21298829 104 18201152269722612456 21641784 216 16486987171829961281 21792961 116 16916790656468332263 22122407 14 18342750627620022304 22224240 67 17312823775583670091 22956985 138 14420072342778180418 23559900 14 17531254971729243350 23569914 2 17689662664279536845 23576562 1 16199567209247991545 24771750 20 16054610975748023145 249057 3 18131349713386324294 2747138 104 17095815347663897229 2838139 119 18412542132735912613 3004659 81 15697996366453199778 34797466 226 18272375244155751687 397830 11 18261966253411729715 4066623 53 16343983620058974624 4073 2 18187649162509600386 4093350 32 18412825763743942990 4098825 35 18342736312905097559 465052 167 12468357938220372746 5265222 85 18131346453838949727 5385378 56 17168140092340326698 5758199 1 17749109968057784259 57724786 102 18115305730341153676 58902169 19 18060131063704963308 59682541 35 17240489113469097825 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.27 22.03 2.25 1.34 12.54 1.67 -0.34 8.1 0.93 -3.51 -0.33 0.59 -0.51 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 84 23 95 30 4 51 105 37 100 33 91 75 21 28 99 31 24 76 52 83 67 47 104 88 7 26 50 57 97 54 48 102 6 65 82 85 77 61 60 29 15 42 58 22 92 3 16 35 106 10 12 8 71 78 69 2 70 103 98 25 34 39 9 5 41 96 43 38 64 80 86 14 73 13 63 53 49 45 62 68 89 74 59 79 94 93 32 19 46 56 27 18 66 36 87 11 81 20 17 40 90 72 44 101 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 0.08 23 0.47 24 -0.01 25 -0.07 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 20 21 23 24 25 rings 31 5 5 0 0 0 0 0 1 10