3034391 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 16 15 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 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 23 22 6 7 8 9 15 17 14 30 16 31 18 35 36 15 19 20 20 21 19 23 33 22 23 15 16 24 25 17 26 18 27 28 29 21 32 22 34 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 4 15 16 24 1 1 15 3 10 14 25 1 1 16 5 14 17 26 1 1 17 3 16 18 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 -4.7079 4.4668 1.0415 -0.6846 1.329 3.5146 3.6132 5.6452 4.9343 -1.0704 -1.7457 -3.2677 -5.1176 0.2649 -0.1677 1.582 2.1663 3.0302 -2.4237 -0.7036 -2.8344 -4.2578 -4.607 0.4255 -0.67 2.22 2.7311 2.4455 3.8734 -0.7837 2.1896 0.3306 -2.972 -5.2664 3.9611 6.4119 3.0412 1.6706 -0.7628 -2.9195 -3.7253 0.4903 2.2983 0.8556 2.6575 -0.1081 1.982 -1.113 0.3984 -1.9554 -1.2327 -2.5664 -1.4762 -0.4828 -0.1034 1.1847 1.1736 1.4703 -0.777 -1.2516 -1.9008 -2.8661 -1.8877 0.0241 -0.9994 -3.5663 -4.0638 1.4874 -2.0623 -1.6354 3.0886 1.3518 -0.4466 0.0661 1.0531 -1.2469 0.3906 0.6334 -1.1557 -0.6836 1.0955 0.1919 -0.2638 0.4584 0.1544 -0.8399 0.4267 -0.4037 0.4891 -0.2753 0.2168 -0.1049 -0.0617 -0.1019 0.4081 -1.6647 1.1366 -1.24 1.3332 -1.0492 -0.7441 -0.5277 0.6915 -0.1973 0.6612 0.6121 -1.6209 -1.0415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4D1700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.8114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.367 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18261106404721332895 10498660 4 18412266112219916296 10871710 139 18124591139732458127 11578080 2 16516790469360860575 12173636 292 18267861868987701622 12403259 118 18335687326341738816 12769317 202 18342448214915035704 12788726 201 17249221653755167250 14123255 52 18412542141462509908 14341114 328 17240761817679757896 14528608 73 18341609304685735117 1454969 45 18340486794114958351 14787075 74 18271523203847767931 14790565 3 18339646736438825929 15196674 1 18408604729809000969 15375358 24 18266737970772871999 15961568 22 18041282079988497309 19591789 44 18123190375051252553 21524375 3 18412548730122053922 22620623 9 16843877788122797838 23227448 37 18127408075933070364 23559900 14 18050844425446576539 245318 6 17387996393174143772 2838139 119 18412537734926602956 3298306 158 18413669119111206036 34797466 226 17988928842938367717 350125 39 18336827494736755674 474 4 18113624494987834884 5104073 3 18188777124401217545 67856867 119 18263637385988728034 7064713 232 18334855056517883156 7808743 9 18195241350919409760 9709674 26 18052821339232959639 9981440 41 18333733545624246034 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.02 10.97 3.7 0.9 0.77 0.76 0.06 -9.68 -0.19 1.74 0.49 0.46 0.04 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 877.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 41 49 32 18 8 46 51 9 31 42 25 6 50 3 37 30 29 11 47 17 27 21 16 44 34 15 1 36 40 33 26 2 23 14 35 52 7 39 38 19 28 24 22 45 12 48 20 43 13 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.38 10 0.05 11 -0.57 12 -0.53 13 -0.66 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 -0.07 2 1.51 20 0.04 21 0.14 22 0.68 23 0.44 3 -0.56 30 0.4 31 0.4 32 0.15 33 0.4 34 0.06 35 0.5 36 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.77 8 -0.77 9 -0.7 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 16 1 1 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 20 cation 3 12 13 23 cation 4 2 7 8 9 anion 5 10 11 19 20 21 rings 5 3 14 15 16 17 rings 6 12 13 19 21 22 23 rings 23 4 4 0 0 0 0 0 1 3