447352 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 8 8 8 8 8 7 7 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 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 16 17 17 17 18 19 20 14 36 6 6 7 7 18 19 9 10 21 22 12 23 24 17 25 26 12 13 16 27 14 15 18 19 28 29 30 31 32 33 34 20 20 35 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 11 13 16 12 9 27 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 1.2538 4.1738 3.4546 -0.5531 1.439 3.2953 0.5219 -3.5543 -2.2525 -3.6966 -1.1823 -2.1357 -0.0961 1.0716 -0.299 -1.1224 -4.9943 2.0766 0.706 1.8938 -4.4096 -3.5898 -1.4088 -2.2249 -3.6834 -2.8533 -2.9145 -1.2305 -0.1875 -1.9488 -1.1863 -5.075 -5.036 -5.8614 2.6757 0.4817 -2.5173 -0.025 -2.0695 3.4606 3.7562 -0.827 3.0061 -0.8595 -1.5908 0.4821 -1.5072 -1.9225 -0.6211 -1.1644 0.7444 -1.8866 1.1798 -0.3096 1.5991 1.0722 -1.5006 -0.6959 -0.9987 -2.5336 0.3405 1.1327 -2.5789 1.1331 -2.4093 -2.55 -0.9956 2.1381 1.3757 0.5698 1.7413 -2.9914 -0.1623 1.1537 0.805 -0.8401 0.0335 0.7578 -0.3795 1.4615 1.1199 0.7388 -1.201 -0.3429 -0.7125 -0.2145 -0.776 -2.6556 1.116 0.2381 -0.3234 0.1836 1.2123 2.5457 1.4877 1.6802 -0.3472 0.9968 -0.7285 -1.1804 -2.8831 -2.9319 -3.2892 0.5933 2.1923 0.8433 0.5355 -0.5081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D37800000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.985 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16516267213611285723 11578080 2 17198501044541564233 11640471 11 17771076182786705555 12403259 327 17968673665559382483 12553582 1 18336536205696561106 12633257 1 18261407632822123185 13132413 78 18341053024758476048 13140716 1 18339355370183749872 14790565 3 18046639077096943844 15238133 3 18187661166958457997 1601671 61 18270138854056963908 16945 1 18411139117043399567 17093844 170 17688879631574419561 17859628 37 18339373993573181069 17980427 23 18202563982448469511 192875 21 18341896269232134313 19784866 170 18410859828426744394 20739085 24 18334297617049511936 21041028 32 18334010592863992688 21061003 4 18114453556656704582 21524375 3 17479480261835638465 21665062 11 18266198174724276297 22149856 69 16986347987916261659 23184049 59 18272653398700736015 23419403 2 16697537983196849822 23598291 2 18056194923846758494 2748010 2 17694493754934971126 3286 77 17823422776176646635 352729 6 17691390928969136804 4175511 71 18409739477322034654 5939293 188 18340223924614709945 69474 34 18409444782436175536 6992083 37 18201428216332199087 7097593 13 18263087772082697627 7615 1 17842833601549980823 81228 2 17975662071128632292 8509985 295 18114760230860246681 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 6.38 3.57 1.55 3.47 3.29 0.69 0.07 -4.57 -0.99 1 0.7 -0.85 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 5 10 3 9 1 6 2 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 11 -0.17 12 -0.29 13 0.03 14 0.08 15 -0.15 16 0.14 18 0.13 19 0.13 2 -0.52 20 -0.15 27 0.15 28 0.15 3 -0.52 35 0.15 36 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 4 8 9 10 12 hydrophobe 6 13 14 15 18 19 20 rings 20 0 0 0 1 1 0 0 1 6