447077 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 45 17 17 16 8 7 7 7 7 6 6 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 13 14 14 15 15 15 16 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 29 29 29 18 19 26 29 12 10 12 15 10 17 17 20 35 16 17 12 13 14 11 13 16 30 18 19 31 32 33 34 21 22 24 25 23 36 23 37 38 26 39 27 40 28 28 41 42 43 44 45 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 45 -4.2055 -3.9008 5.1579 -2.3363 -0.4306 1.497 3.3679 1.2397 -2.6861 0.1498 -0.6964 -1.8107 -2.1374 -4.1527 0.4855 -0.0935 1.9654 -4.9218 -4.7875 4.4249 -6.3094 -6.1751 -6.9359 4.2873 5.6152 5.3353 6.6631 6.5232 4.8672 -2.7487 1.138 1.0842 -0.0571 -0.678 3.6488 -6.9179 -6.6801 -8.0163 3.3849 5.737 7.5879 7.3511 5.6622 4.8597 3.9014 -1.0349 1.1918 2.9678 2.0656 0.8292 -0.5255 -1.8534 -2.7175 -0.0623 -0.3758 -1.3695 1.0417 -1.1919 0.0879 1.8566 -2.5242 -1.6919 -0.3318 0.6506 -1.0186 -0.1907 0.7915 0.371 0.3695 -1.5762 1.1964 -0.7496 0.6367 3.1576 -2.0012 2.1759 1.4491 2.7309 -3.3542 -2.7978 -0.5127 1.2271 0.481 0.8239 -2.655 -1.1853 1.2648 2.6759 4.2226 2.735 2.5111 -2.4863 0.1847 0.9981 0.5174 0.0124 -0.4789 -0.9463 0.0327 0.0188 -0.4478 0.5571 -0.438 0.0104 1.0045 -0.9212 -0.4714 1.101 -1.1023 -0.0706 1.0793 -1.1237 -0.0329 -0.1357 0.401 0.269 0.8056 0.7398 -1.5878 -0.8271 0.1857 1.8254 1.3739 -1.3066 -0.7252 1.9206 -1.9822 -0.0497 -0.5319 0.4584 1.1722 1.0594 -2.1641 -1.8355 -1.8766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D26500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186521020771844474 10319926 262 17022905665909568439 10835480 77 18264765472571942501 10906281 52 17988938768465324679 12098696 120 18262807384714356156 12422481 6 17895191142594866300 12838862 33 18200576082753565272 13583140 156 17894627016005028114 13617811 41 18272359901931931025 14117953 113 18413389835364285020 14767858 380 17989193854825242061 14790565 3 18202292389427129552 14840074 17 17775281656033996165 14856354 85 14764338362893633253 15131766 46 17243029110099896204 15183329 4 17775007924677935920 15348495 7 17821732779469982618 15419008 47 17749102267007863108 15799311 1 14836129840156495486 19319366 153 18272363157685829350 19489759 90 16660365844625020903 20715895 44 18411131420952518132 21623969 137 18413114956687142331 22149856 69 17774177733638662491 23198884 109 15267345115168530915 23522609 53 17346336898382652009 23559900 14 17987502861718509184 249057 3 18341894091984525422 335352 9 18344146987062071238 397830 11 17749962183478212778 4325135 7 17775000168013958868 4340502 62 17676206849167088394 5104073 3 18196099832554757067 5364581 5 17751087010044333005 6371009 1 18271798009030600304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.6 18.46 2.73 1.57 3.83 0.8 -0.02 5.06 2.32 4.28 -0.78 -2.09 0.22 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1237.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 20 17 9 13 16 7 3 22 14 6 10 21 4 23 2 12 18 19 5 8 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.43 11 0.03 12 0.62 13 -0.18 14 0.03 15 0.3 16 0.16 17 0.72 18 0.18 19 0.18 2 -0.18 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 0.23 3 -0.33 30 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.48 6 -0.62 7 -0.6 8 -0.62 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 29 hydrophobe 1 4 acceptor 1 7 donor 4 6 7 8 17 cation 6 14 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 6 8 10 11 16 17 rings 29 0 0 0 0 0 0 0 1 4