16016685 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 46 16 8 8 7 7 7 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 9 10 10 11 12 12 12 13 13 15 16 16 16 17 17 18 19 19 19 20 20 22 22 23 23 23 24 24 25 8 15 14 21 7 14 19 11 21 38 13 21 39 8 10 17 13 16 26 27 11 28 18 14 15 20 29 30 22 23 31 32 18 33 34 35 36 37 24 40 25 41 42 43 44 25 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 45 46 -3.1017 -4.3921 3.7586 -2.2239 2.5175 4.8255 -1.1957 -1.46 6.6315 0.1525 1.1962 -3.8321 6.1728 -3.5048 -3.7593 6.6451 -0.4016 0.9188 -1.8832 -4.3334 3.6964 -4.1795 7.1632 -4.743 -4.6679 5.975 7.639 0.4049 6.8251 6.225 7.2795 5.6358 -0.5963 1.6663 -2.7847 -1.3669 -1.2576 2.6446 4.6957 -4.4108 -4.1256 6.5325 7.1652 8.1867 -5.1264 -4.9891 -0.5703 -1.4792 -0.0966 -1.5412 -0.872 -0.7622 -1.0911 -0.6336 0.9152 -1.1761 -0.7896 0.3468 -0.5048 -0.9776 0.6202 1.2093 -0.2536 -0.3254 -2.6692 1.3156 -0.5343 1.8683 2.6101 2.558 2.8335 1.6351 1.0575 -1.5234 -1.2357 -0.6781 0.4792 1.1152 0.0976 -0.0113 -3.1918 -2.2887 -3.3929 -1.2217 -1.1203 1.1135 2.1073 3.3668 2.8003 2.7331 3.3074 3.7999 -1.9602 1.812 -1.7894 0.9514 0.0518 0.1504 0.0503 -1.2559 0.0117 0.4543 -0.3893 0.5444 -0.3032 1.116 -0.823 1.5135 -2.1009 -1.6668 1.825 1.4258 -0.643 -1.3002 1.8002 0.9438 -0.4187 -0.4927 -0.3975 1.4545 0.1865 -1.3835 2.0296 1.9298 -3.1126 -2.3811 2.1592 2.7118 1.2928 0.9983 1.0915 2.4915 -2.3599 1.3228 2.8781 1.432 1.6299 -0.7961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4652D00000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.7244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 15338824409999596173 10319926 262 18113904883622454862 105312 117 17560804294948356359 10554248 39 16200156461580815748 11112241 14 18411978035751903638 11393246 34 8070024458908483889 12422481 6 16878219754253612874 12895837 130 17632296740363814449 13583140 156 18130791152905602155 13690498 29 15768063921738499596 13782708 43 8214147361315133068 14068700 675 17969786478901665055 14211702 104 12613030553460135272 14251764 30 11819285455261736652 14739800 52 18266171747595513832 14950920 106 15285656386096896181 15183329 4 16558749031858172192 15209294 21 17968670319684672511 15326921 28 17024848395492743621 15352257 5 11241970352818137920 18643901 69 9871744707207947465 18927931 339 13334739003083318151 19377110 9 16008749135078694612 20281389 69 18131349705017630092 20398071 356 12107779671666398792 20775438 99 11234014265125950605 21033648 29 18412267224515770994 21307412 95 10375001023660155641 21756936 100 18336264557346405047 23559900 14 18119270384223271566 23569914 2 17838007686530196344 25122255 55 11025796479560965344 2838139 119 17917429757567701848 2916195 48 18341894095545782314 312425 54 17967245395944628010 328310 630 17060341859682775760 3610482 184 13757813532631516378 392239 28 17095524006841508892 445580 182 17676205766850841796 484985 159 13623535684201533793 5104073 3 17894903023931444098 5364581 5 18116997895689238352 7226269 152 18337675213353260108 999808 66 12973878192311329768 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 491.66 16.67 2.56 2.07 34.65 1.85 -0.03 13.27 4.96 -1.39 1.16 -1.3 -0.49 2.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1033.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 276.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 40 43 5 11 42 23 14 35 44 47 31 4 8 33 39 36 15 6 45 26 17 38 28 30 48 25 20 18 46 32 37 3 10 22 9 12 29 13 16 1 27 24 21 41 19 2 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 10 -0.15 11 0.12 12 0.09 13 0.3 14 0.54 15 0.1 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 0.69 22 -0.15 24 -0.15 25 -0.15 28 0.15 3 -0.57 33 0.15 34 0.15 38 0.37 39 0.37 4 -0.48 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.55 6 -0.73 7 0.12 8 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 donor 1 6 donor 6 12 15 20 22 24 25 rings 6 7 8 10 11 17 18 rings 7 1 4 7 8 12 14 15 rings 25 0 0 0 0 0 0 0 1 3