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-1.6709 1.7226 1.1169 1.9027 1.7793 -1.5655 -0.0898 -2.0997 -0.7527 1.3526 -1.3906 -2.4306 -2.9183 -1.3467 1.271 0.4355 -0.624 0.5809 3.1706 -0.663 -1.1226 2.8419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401717B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.2841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13254794646847504418 12107183 9 18131639989178103715 12166972 35 17894915127312788564 12422481 6 18060139864245803229 12760667 363 18410291419669863183 13150687 139 12035447216911738120 13673619 4 18259985980781761332 13690498 29 18334290938079987604 13941219 33 17418095394876509630 14675019 173 18113059346439069597 14790565 3 17470454401254913269 14856354 85 17240207638561296543 15021287 119 18343022220282705089 15131766 46 14618509122131593754 15238133 3 16702034097049612193 15461852 350 14851890236320545818 16087824 20 18264482881458344173 17686467 74 18187077365989068340 18335252 98 18412827963732445434 20101258 96 18334296452897376309 20105231 36 18408892827968927114 20739085 24 18265342870790092101 21130935 74 17703220836708237374 21150785 3 14634870851390172138 21267235 1 18409731751266634796 21792961 116 17822281358589698239 2260408 40 16702312239131850308 23522609 53 17985852520567104600 23559900 14 18269816722978267164 2747138 104 18333735736484457986 3178227 256 18336272309509498386 3383291 50 18260828219953796634 350125 39 18411980282067441013 5470011 282 17748832908756236846 57527295 17 17824232996815492743 6371009 1 9295288343760317718 999808 66 18335144180514524907 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 569.88 20.78 3.1 1.5 22.44 3.32 0.29 -15.28 5.3 -0.13 -0.96 -2.21 -0.81 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1206.896 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 78 52 4 93 54 85 80 35 47 88 58 68 67 49 71 32 53 10 41 99 102 94 75 46 91 50 55 83 43 2 56 45 66 73 30 44 100 104 101 96 37 74 63 24 25 61 26 34 77 90 15 8 33 31 39 84 89 36 72 9 62 103 97 29 79 87 6 51 12 28 19 65 82 40 76 21 69 42 38 57 60 11 95 81 17 20 27 22 64 98 16 7 14 92 13 23 18 59 86 70 5 48 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 10 0.27 11 0.18 12 0.28 13 0.28 14 -0.14 15 -0.05 16 0.04 17 0.26 18 0.41 19 0.51 2 -0.56 20 -0.1 21 -0.14 23 0.72 24 -0.15 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 -0.87 43 0.4 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.4 56 0.15 6 -0.62 7 -0.9 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 26 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 5 6 7 23 cation 5 1 14 15 16 17 rings 6 2 3 9 10 12 13 rings 6 21 24 25 27 28 29 rings 6 5 6 16 17 18 23 rings 29 1 0 1 0 0 0 0 1 21