53301931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 24 24 25 25 26 26 27 23 13 18 20 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 34 35 36 32 33 37 18 19 22 23 24 25 26 41 27 42 27 43 44 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4.5597 -1.9798 0.8306 -5.863 -2.4408 -0.4988 2.4872 0.2153 2.5117 -5.8531 -4.6014 -3.3815 -3.4911 -4.7793 -5.9396 -7.1133 -2.0202 -1.152 -1.5649 1.1543 3.0956 4.5793 5.3515 5.1985 6.7428 6.59 7.3621 -4.7364 -4.479 -4.9456 -4.8032 -7.1234 -7.1851 -6.0716 -5.0411 -6.7808 -8.0161 0.6378 -2.1138 3.1579 4.613 7.3614 7.0722 8.4455 -2.5033 1.9885 2.8242 1.0668 -2.7779 -2.3816 -0.8465 0.5448 1.137 -0.2268 -1.0253 -0.164 1.2092 1.9518 -0.0919 -0.9499 -0.5824 0.4887 -1.9488 1.4532 0.0582 0.0705 -0.9763 1.1761 -0.9175 1.235 0.1882 -1.367 -1.911 2.3646 2.7781 -1.015 -1.9633 -1.0685 0.3642 0.5506 -0.3961 -0.3426 -3.7024 1.8016 1.9983 -1.7235 2.0951 0.234 -1.0297 -0.0309 -1.5904 -0.2903 -0.8062 0.3066 0.7809 -0.115 -0.4669 0.3529 -0.0941 -0.0714 -0.0329 0.0448 1.8816 -0.1418 -0.1093 -0.0921 -0.1639 -0.6781 0.2172 0.2755 -0.228 0.8584 -0.1487 0.9377 0.4342 -1.1289 0.5397 1.0451 -0.6727 -1.2361 0.2668 2.3599 2.3092 2.1654 0.1408 0.1469 -0.8319 -0.8869 1.2622 -0.5354 1.393 0.4965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.0162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334853953006375488 11315181 36 18411700985483051521 11524674 6 17203605995076842486 11578080 2 13253698356545018515 11646440 116 18409174315655933944 12107698 1 11891329855350437966 12166972 35 18411984680172137113 12236239 1 18187365428142448520 12516196 113 18334294262616815252 12838862 33 18263342785449314821 13383668 362 18051126196696728041 13402501 40 18412544289062403974 13533116 47 17775286024247961282 13685833 64 18408887338947124192 14251764 18 18131070454295902061 14341114 176 18272933821785226584 14394314 77 18341616967245618793 14617045 38 18413394220404665454 14856354 85 15719397235391705699 14933364 13 18343864411835208880 15021287 119 17968098659537802581 15042514 8 18265617757471677835 15183329 4 18335991921111599084 15461852 350 17489297595540080733 15537594 2 17894905226959535850 15849732 13 18334574646449890693 16110190 28 18336548304155346956 1813 80 17313388898806342020 18608769 82 18340767134756248179 18681886 176 18408597089568726801 19141452 34 18411697716485028878 19319366 153 16805036312049047362 21033648 29 18271508828492521729 21130935 74 18131073710045266399 21267235 1 18333455347739048025 21781055 127 17772221706521072769 21859007 373 17968640641150220597 23559900 14 18201146750325315712 23569917 315 18340493369752866263 23569943 247 17900823747881610282 23622692 88 18334294292317160973 3004659 81 17894636959249840556 335352 9 18408321112165615629 3383291 50 18187088390331452051 34797466 226 17632302302599397228 3545911 37 18342737416859164824 3633792 109 18270676464004402221 404807 14 17194341278384587742 4073 2 18334858372733581338 4093350 32 16845577474929217830 5104073 3 18338801087379101080 559249 180 18333448733921993885 59755656 215 18409449150407495846 6138700 20 18333732403658368403 7226269 152 17917994962547622633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.85 19.68 2.64 1.06 7.59 0.33 -0.06 2.3 -4.63 0.13 0.99 0.02 -0.21 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 55 32 56 14 42 28 40 43 13 47 6 4 30 27 7 50 35 49 54 25 15 44 38 9 26 37 29 31 18 53 5 8 52 34 58 17 51 46 16 41 36 45 39 12 23 21 57 24 22 20 33 11 19 3 10 2 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.11 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.08 20 0.5 21 0.54 22 0.09 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.38 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 2 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11