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2.3315 0.7024 6.1679 -3.4841 -3.281 -4.9038 -4.9126 -6.2795 -1.1349 -2.5436 -1.0322 0.1083 1.0454 -1.7777 3.3347 4.0652 4.7235 -0.5515 4.2322 5.1569 5.9147 3.0861 4.9921 2.908 3.8477 -3.6553 -5.1597 -4.4129 -6.7493 -6.9384 -2.5445 -5.6775 -1.3561 -7.0121 -1.0959 2.9091 4.0549 2.554 4.8356 3.3748 -0.7914 6.6051 6.979 2.343 5.723 2.0254 3.6892 0.7264 -2.7491 -1.6782 2.1724 0.1516 0.3667 1.5396 2.0689 2.4952 -0.5369 -1.5815 -0.3056 -1.3693 0.1313 0.7919 0.9714 -1.7218 -0.1852 1.0923 1.8896 -1.8359 2.8782 2.0965 0.8388 2.2856 -0.4899 -1.3334 0.7774 -1.0577 -2.7218 -2.4451 -3.2624 -0.4348 -1.9647 0.3481 0.7191 0.3469 -2.7631 -1.1225 -0.8337 2.5689 -1.9346 3.8016 3.1886 1.5819 2.7404 1.8443 2.7851 1.5496 -0.8744 -0.4375 -3.359 -2.8882 -4.3375 -0.375 -0.9588 -0.6523 0.9145 -1.1834 -2.1228 0.7858 -0.8475 0.8527 -0.617 -0.153 -0.9897 0.3653 0.645 0.6293 -0.359 0.9744 -2.2281 -0.959 -0.3096 1.8917 -0.2215 0.8695 0.357 1.3214 0.4915 -0.1281 -0.3288 1.0825 -0.1861 1.0321 0.407 -2.0139 1.2473 1.5975 -0.3565 1.381 -1.3919 -1.4292 -3.0305 0.9038 2.7037 0.1889 -0.9882 -1.7085 1.3125 1.6832 2.2539 -0.6383 -1.1165 1.5754 -0.6726 1.4859 0.3793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394BC9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.216 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 17984970755396562352 11135609 12 18189882129619485362 11135609 187 18189906494916681964 11578080 2 12108943058105693438 12107183 9 18341336574663463369 12128747 34 18409444787163750221 12422481 6 17632301120750038005 12467345 10 18411139121290991513 12596602 18 17202202009344328778 12778500 126 18272939293024935720 12788726 201 18059016077209974800 13402501 40 18040997371439157650 13533116 47 18411983563685881072 1361 2 18337947990942471418 13617811 41 16226036817403714167 14617045 38 18113902662908403410 15183329 4 18334572452022321513 15264996 163 16959845109698509458 15361156 5 18041005088904161710 15799311 1 18115324361170071028 15840311 113 18262806156015676801 16067690 210 16486989413412889722 1813 80 16660357104055578157 20554085 129 15410902838433448015 21033648 29 14620527722200332371 21703447 108 16838798143608446543 23559900 14 18261389013416578305 3117164 225 18342458123520495473 345986 75 18060131008186762936 3633792 109 18115290268806489039 3737641 26 18336261254754191110 404807 14 17764598616143588451 46194498 28 17385443263050170316 463206 1 18194399116011128938 6086070 43 17131537415219712273 7226269 152 18201159850286960705 7237137 82 12107797332260651025 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.18 14.86 3.47 1.47 3.28 0.63 -0.33 3.39 1.23 -2.47 0.74 0.7 0.03 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1335.804 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.9 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 4 47 21 62 51 55 53 34 28 60 38 49 46 42 57 3 29 18 40 11 30 14 23 50 25 45 59 12 56 5 17 9 26 7 24 41 22 8 20 13 10 61 52 15 35 6 63 39 16 36 33 44 54 19 32 48 43 58 2 31 27 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 0.03 11 0.48 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 -0.2 18 0.04 19 0.23 2 -0.68 20 0.41 21 -0.18 22 0.37 23 0.18 24 -0.18 25 0.47 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 42 0.18 45 0.4 48 0.15 49 0.15 5 0.05 50 0.27 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 18 cation 3 5 7 16 cation 3 7 9 25 cation 5 1 11 12 13 14 rings 5 10 24 26 27 28 rings 5 5 6 16 18 19 rings 6 26 27 29 30 31 32 rings 6 7 9 16 19 20 25 rings 32 4 1 3 0 0 0 0 1 3