122280 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 15 8 8 8 8 8 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 5 7 8 10 16 18 15 31 17 32 19 23 36 37 24 16 20 21 20 24 34 21 22 23 24 35 16 17 25 26 18 27 19 28 29 30 22 33 23 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 15 3 16 17 25 1 1 16 2 11 15 26 3 1 17 4 15 18 27 1 1 18 2 17 19 28 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 4.7895 1.1981 -0.6285 1.3026 3.7538 -4.2086 3.9978 5.9239 -5.3535 5.3042 -0.853 -3.1104 -1.376 -4.7729 0.3752 -0.0291 1.6427 2.2828 3.2213 -2.2093 -0.3933 -2.5097 -3.8773 -4.4704 0.5941 -0.5825 2.2729 2.8064 2.6831 4.0364 -0.781 2.1345 0.6605 -2.798 -5.761 4.4036 6.7268 1.461 -0.7529 -2.7708 -3.7215 0.34 3.0245 2.1544 0.5779 -1.3836 2.4055 0.0462 -0.8673 2.1786 0.8115 -1.8745 -1.1371 -2.5742 -1.5329 -0.5909 0.1324 1.3128 1.4373 1.8694 -0.5454 -1.175 -1.7779 -2.9071 -1.9882 -0.0398 -1.157 -3.4164 -4.1183 1.5454 -1.8128 1.0476 2.9247 1.0263 0.1225 1.033 -1.3148 0.3441 0.6633 -0.4297 -1.1053 -0.6179 0.5281 1.169 0.1472 0.38 -0.298 0.0508 -0.8837 0.3838 -0.4342 0.4784 -0.2626 0.1521 -0.1304 -0.1205 -0.1897 0.3345 -1.6987 1.0804 -1.2639 1.3266 -1.0399 -0.7239 -0.6037 0.6543 -0.2031 0.5725 0.0172 -1.557 -0.9591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DDA800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.7228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260544558447977559 10498660 4 18411983524999630728 10906281 52 18262535757564054041 11488393 25 17843984558460267094 11578080 2 16589411004704207493 12403259 118 18335688408805418160 12788726 201 17393055349743028042 12925494 130 18339920390618207649 13583140 156 17243271869502960178 14341114 328 17385441042451773048 14528608 73 18413103948564487420 1454969 45 18340767156600141895 14787075 74 18342174509539210723 14790565 3 18411985801058224960 15196674 1 18408604725577291712 15961568 22 18113340790839131044 17980427 23 17894358782428185917 19591789 44 18195809797945484641 21065198 57 18121497947583509771 22620623 9 16843876680179445566 23227448 37 18199464557685244940 23559900 14 18050844416714249595 4325135 7 18334013908546882469 474 4 18041003938285637612 474229 33 18409450331586656251 5104073 3 18262239902615012753 6442390 28 18411418436326614866 67856867 119 18262794047843590498 7808743 9 18195521713578660088 9709674 26 17909829830518284295 9981440 41 18333452057894541266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.01 11.27 3.49 0.89 3.21 1.01 0.05 -7.46 -0.85 0.87 0.46 0.51 0.08 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 55 12 70 56 52 65 23 82 57 71 13 61 84 24 17 15 88 41 7 69 30 66 45 18 9 27 46 38 3 83 80 29 86 11 44 4 76 73 43 37 53 77 74 22 8 14 75 25 34 26 49 10 62 47 1 51 39 42 79 59 16 40 87 35 33 81 6 19 31 63 20 78 48 50 2 60 28 54 21 36 72 68 67 64 85 58 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.51 10 -0.7 11 0.05 12 -0.49 13 -0.57 14 -0.49 15 0.28 16 0.54 17 0.28 18 0.28 19 0.28 2 -0.56 20 -0.09 21 0.04 22 0.14 23 0.72 24 0.69 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.37 35 0.37 36 0.5 37 0.5 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 10 acceptor 1 12 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 21 cation 4 1 7 8 10 anion 5 11 13 20 21 22 rings 5 2 15 16 17 18 rings 6 12 14 20 22 23 24 rings 24 4 3 1 0 0 0 0 1 6