100064 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 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 8 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 28 19 29 21 30 26 31 22 23 25 9 23 37 10 13 32 11 33 34 12 35 36 14 16 15 18 15 17 20 19 25 21 22 38 21 24 39 26 27 26 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 10 13 32 3 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 47 48 49 50 51 52 53 54 55 56 0.258 4.4943 2.9816 -5.5218 -4.9589 0.1764 4.4452 0.0249 -0.9024 -0.1886 0.4486 1.1194 -1.7756 0.3427 -1.1428 2.5144 0.9799 -3.0395 3.1348 -1.7996 2.3697 -4.1073 0.4811 -3.2107 3.361 -4.2357 1.4119 0.0241 5.2117 3.1928 -6.09 -1.5372 -0.9117 0.5885 -0.3383 1.0909 0.3441 -3.3661 -1.2281 -3.4379 3.0083 2.2032 0.8502 1.8713 -0.6042 0.9685 -0.5007 6.2812 4.9768 4.9826 3.6876 2.2386 3.838 -7.1067 -5.5273 -6.1555 2.0843 0.9375 2.326 1.5948 -0.2897 -4.5088 -0.333 -2.1907 -2.1219 -2.2987 -1.06 -0.1425 -0.8728 0.5809 0.4337 -0.0164 1.4058 -1.0548 0.8148 1.561 1.5228 -0.0598 -3.384 1.7734 -0.7573 1.1265 -3.1698 1.4175 0.0244 3.686 0.9707 -3.014 -2.7016 -3.0678 -0.4829 -1.3676 -1.3306 -2.0663 2.4656 2.6413 -1.7434 -2.4661 -2.7727 -4.1202 0.5342 1.129 2.108 0.1891 -1.0126 0.2042 4.1947 4.1849 3.7496 1.3546 1.2038 -0.115 -1.5404 0.2969 -1.5231 0.5224 -1.4318 -0.9958 2.5809 -0.8577 0.2555 1.615 2.2582 1.27 0.1034 0.3407 0.3448 1.2507 -0.5996 -0.3216 0.3182 0.6792 -0.606 -0.575 -1.3834 0.8639 2.1823 0.3031 -2.5467 -2.7773 -0.5288 -1.1524 1.6543 0.1567 2.3371 1.5113 2.765 3.0876 -1.2922 -0.5626 0.8951 1.483 2.5212 -2.2717 -3.3967 -2.8315 -2.6298 -3.25 -3.4432 -0.3721 -0.2689 -1.5839 -1.9843 -0.9557 -0.2705 1.7814 2.5653 1.5213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000186E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.8434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.868 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 18409732867467469766 11370993 70 18130792282608095206 11488393 25 18048588223159628534 12236239 1 18335138700247168089 12422481 6 18051669080557875610 12788726 201 17762330714360210886 13140716 1 17387416951052499480 133893 2 17842023012309130771 13583140 156 17095238146903226753 14863182 85 18342463595308583779 14955137 171 18114196215138036801 16752209 62 18200591530875059947 17349148 13 18410853257205766337 17980427 26 16914780753259272706 18681886 176 18341047506031722440 20691752 17 17970073244592067779 21033648 144 18114460171186013061 22182313 1 17975690589875066725 23419403 2 17623839133165084318 23559900 14 18131638880812972532 23598288 3 18048322437645579330 35225 105 17130429214788265774 404807 14 16764538876373471534 5081480 168 17840312112445069541 5265222 85 18130235973111957060 59755656 215 18270405962494754477 6287921 2 18127691526600122279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.9 9.27 3.77 2.33 7.7 2.71 -0.16 -5.5 2.58 -1.8 -2.58 -1.43 0.72 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1270.255 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 12 7 9 13 6 2 10 4 8 3 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.09 17 0.08 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.54 23 0.57 24 -0.15 25 0.42 26 0.09 27 0.06 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.06 5 -0.57 6 -0.57 7 -0.57 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 16 17 19 21 rings 7 13 15 18 20 22 24 26 rings 7 9 10 11 12 13 14 15 rings 31 1 0 1 0 0 0 0 1 2