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-0.4837 -2.7066 2.1388 2.3618 2.426 -0.6314 0.5138 1.4167 0.3084 -1.5534 -1.6072 2.5966 2.4659 -1.7646 -1.644 -0.4934 2.2261 -0.7669 -2.5066 -2.9556 1.6211 -1.2577 -0.7565 -3.4539 -3.2415 -1.983 2.9806 1.7207 2.5304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044E11900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.2489 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 10190108 129 17331417862004189971 11045515 52 18336257934164027649 11578080 2 18192124127753571629 12147406 95 16842179090514272351 12166972 35 18113901512036574634 12236239 1 18337114467055684779 12633046 712 18186526522978879075 12788726 201 18193849145554143754 13004483 165 18267302032310634801 13009979 54 18046910377538229714 133893 2 18267017439472471377 13540713 5 18059292193053683163 14117953 113 17911527493471955293 14910302 57 17344918412408322998 14955137 171 18057068881436377643 15297060 5 16696147113720095392 15439362 3 18263925600144075001 16090146 7 17059242309790963531 17349148 13 18188487952643398986 17909252 39 16913712204087864780 1813 80 18343015584331567723 19319366 153 18188508963696672734 20600515 1 17703782574989627995 20691752 17 18262232334687704545 21033648 29 15719395044346884022 21792964 463 17099503036180088292 23366157 5 18266451190899653777 23559900 14 17274554194967498021 23598288 3 18048595919608686451 3504750 166 17906714922493292930 4058900 60 17831300862857501860 4409770 3 17762321531856677921 474 4 18048872189322541061 7164475 11 18193559952711320590 7471813 234 18334853866943427526 9981440 41 17619057777934168473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.99 10.13 5.61 2.19 5.82 5.42 0.61 -8.36 0.76 -6.54 -0.33 -0.45 -0.55 -4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 65 119 70 112 77 25 94 120 105 117 115 21 44 57 51 66 72 109 52 88 54 96 64 30 3 86 108 31 67 111 20 15 92 90 38 26 78 71 49 89 101 33 59 5 27 107 116 45 75 102 91 113 69 48 85 12 28 68 29 36 95 60 80 98 1 97 110 41 8 84 37 87 100 104 35 43 50 114 82 58 118 53 34 79 17 47 83 61 63 6 4 24 81 106 56 103 14 73 76 9 16 39 40 32 42 99 62 13 18 46 11 74 93 22 10 19 7 23 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.41 14 -0.14 15 0.27 16 0.08 17 -0.15 18 0.31 2 -0.23 20 0.18 21 -0.15 22 -0.15 23 0.63 24 0.16 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.57 30 -0.15 31 0.28 32 0.28 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.81 8 -0.62 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 acceptor 6 14 16 17 18 19 20 rings 6 25 26 27 28 29 30 rings 6 6 7 9 10 11 12 rings 6 8 18 19 21 22 24 rings 32 0 0 0 0 0 0 0 1 1