54649448 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 16 9 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 25 25 26 26 27 27 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 34 35 36 36 37 3 6 14 35 17 57 24 9 11 15 21 24 30 59 10 13 38 12 15 12 39 40 16 17 41 42 18 19 20 22 21 43 44 45 46 47 48 49 50 51 52 53 54 24 23 25 26 55 27 56 28 29 28 58 60 32 33 31 61 62 34 63 64 35 65 36 66 67 68 69 37 37 70 71 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 14 6 -1 2 1 9 6 13 10 38 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 0.1767 -5.4055 0.4393 -2.4009 5.282 0.8729 1.9646 3.9168 0.0784 1.0641 2.152 2.2636 -0.5722 1.2622 0.9478 3.3279 -1.8422 2.5133 0.4946 1.6476 3.1234 -0.2678 -1.4292 4.1894 -0.2819 -2.6045 -1.4573 -2.6186 -3.8095 4.864 4.7515 -4.0304 -4.7514 3.3823 -5.1933 -5.9142 -6.1353 -0.6722 3.0255 2.1346 -0.8732 0.1198 4.2596 -2.578 -1.6841 3.2224 3.0551 2.2608 1.1143 -0.4086 0.1797 2.2255 0.7716 2.3112 -1.3824 0.6121 -3.2251 -1.4698 3.0015 -3.517 5.8775 4.6723 5.5155 4.955 -3.3411 -4.6086 2.595 3.1405 3.3677 -6.6447 -7.0398 -4.3444 -0.0409 -4.6622 -3.0449 1.8228 -2.9286 1.5699 3.3908 -1.7425 -0.6151 -2.443 -1.0221 -2.0224 -5.3824 0.6812 -0.1529 -2.8375 -5.7414 -6.6508 -4.5961 1.1303 1.2291 1.2651 2.1146 1.7232 1.7951 2.253 2.2891 1.8327 4.482 5.3159 0.859 2.8411 5.961 0.8936 2.8758 1.9019 -1.5153 -2.9782 -2.4754 -1.0973 -2.4573 -0.4734 -2.3058 -3.8278 -6.2976 -4.8968 -6.3972 -7.3157 -6.4155 -7.2149 -5.2714 -4.3475 -3.7379 0.9139 1.6986 -3.5464 2.6299 3.5703 2.6822 4.076 5.1005 6.1015 4.6905 0.0374 3.6376 5.2089 6.5886 6.5939 3.6647 1.9295 -0.9417 -2.6987 -2.3838 2.4959 -0.7772 -0.4169 0.3837 0.2497 0.0026 0.0258 -0.9841 -0.5439 1.3584 0.0681 0.4704 -0.6624 1.2061 -0.7393 0.4526 1.325 -0.1777 1.0201 0.2483 -0.2579 2.3246 0.7807 2.8571 2.0852 -0.0193 0.2217 -1.0489 -0.9935 0.1852 -1.2099 -1.763 -0.5846 -1.5585 -0.7659 -0.6111 -2.0796 1.8563 2.0839 -1.1125 0.5938 0.7881 -0.1143 -1.1606 -1.5821 1.0649 1.0281 -0.4333 1.9743 1.9276 1.2238 -0.7801 2.9433 2.374 3.8757 0.6529 2.5529 0.3082 1.1049 -1.0282 -1.9262 -1.1676 0.9103 -1.3214 -0.3462 -2.103 -0.4308 -2.1589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E26800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.7795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18267314316555112546 10319688 77 17400922994698464406 10622 236 17696176016732465647 10985338 1 18260815008633698584 11582403 64 17676194788724886928 11991303 11 18120091942784182284 12788726 201 17474384056149460952 13009979 54 17269183961382229027 13140716 1 18196398969206939874 14068700 675 17480565059011291579 15131766 46 13716520059249088358 15198563 99 17258505968220384676 15324884 4 17533811263318119657 15705408 1 17981905055280821276 15968369 26 18123435399067855337 16993438 75 18192147324935045395 19319366 153 18272074016254993535 21641784 216 16895976119908167164 376196 1 18259704505741513529 4149490 64 18190460464029378603 4409770 3 18123189279475740235 57527295 17 18059561478929187789 6058803 2 17987233323205389729 6677587 24 17537670609055622997 70251023 43 17904485099847146433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 725.47 10.76 10.31 2.07 10.72 23.82 -0.58 -16.55 4.37 -8.72 3.63 1.88 -1.4 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1547.226 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 409.4 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 22 16 8 4 18 11 14 12 10 13 2 17 21 19 20 15 23 5 6 9 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.19 21 0.4 23 -0.15 24 0.54 25 -0.15 27 -0.15 28 -0.15 3 -0.5 30 0.3 32 -0.15 33 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.68 43 0.15 5 -0.57 55 0.15 56 0.15 57 0.4 58 0.15 59 0.37 6 -0.6 60 0.15 65 0.15 66 0.15 7 -0.62 70 0.15 71 0.15 8 -0.73 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 9 10 11 12 rings 6 22 23 25 26 27 28 rings 6 29 32 33 35 36 37 rings 6 7 10 12 15 16 21 rings 37 2 2 0 0 0 0 0 1 2