5359966 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 22 21 49 5 9 12 4 6 7 10 5 8 23 11 24 9 25 26 14 27 28 15 29 30 31 32 16 19 16 33 34 13 35 36 17 18 37 15 38 39 40 41 20 18 42 43 44 45 21 46 22 47 22 48 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 4 7 6 10 2 1 4 3 8 5 23 2 1 5 2 4 11 24 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 47 48 49 3.884 -2.0683 0.7203 0.0417 -1.021 -0.3891 1.7522 1.059 -1.5831 1.3185 -0.3521 -3.2397 -4.3551 2.7727 2.0871 0.7845 -5.6313 -4.7038 2.3537 1.3256 2.8768 2.3676 -0.4811 -1.5006 -0.762 0.0169 2.2744 1.2179 0.5311 1.5912 -1.3193 -2.3554 0.0587 -1.0914 -3.6104 -3.0093 -4.4456 3.4051 3.4384 1.5909 2.8375 -5.719 -6.5531 -4.9998 -4.1771 2.7592 0.928 2.7705 4.1158 2.8502 -0.6016 -0.9616 -1.8086 -0.941 -0.553 -1.8706 -2.4405 0.1436 0.3329 0.2565 0.0385 0.1311 -2.4932 -3.2863 0.8999 0.7683 1.471 1.023 2.0911 2.2099 2.7406 -2.6531 -1.5582 -1.4503 0.1018 -1.341 -2.6919 -3.072 -1.6795 1.1734 0.2184 -0.0976 1.0203 -0.5757 1.0303 -0.7432 -1.7141 -3.1577 -4.1634 -3.6625 1.1639 0.3676 1.5367 2.3434 0.646 2.5208 3.6627 2.3442 -0.9733 0.0664 -0.7601 0.3534 1.0556 -1.7678 -1.4829 1.3245 -1.0979 -0.179 1.7618 0.6563 -0.3671 -0.5288 0.5785 1.0004 0.0443 -0.9031 -0.8361 1.5142 -0.3187 0.8594 -0.1241 1.8276 -2.2813 -2.5497 -2.2863 -1.9815 2.0491 1.9049 -0.828 -1.8714 2.7172 2.0248 1.4861 1.0614 -1.0007 -0.088 -1.0915 0.1449 1.283 1.0488 -0.3594 -1.9432 -0.537 -1.7704 2.4307 1.2686 -1.7709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C95E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.9181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.062 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18121239802515827065 10863032 1 18339365274399290375 10948715 1 18190743222478526144 11578080 2 18044404757841273105 12035759 4 17275114941639671305 12173636 292 17760926638047977188 12730499 353 18339652234602911907 13004483 165 17762322626936909722 13009979 54 16700352810284286899 13134695 92 18127678349381637959 13294875 104 17845075424270675872 13464514 151 18412550928643896257 13590594 115 17905055754734753921 13681431 1 18198063582049768054 13878862 14 18120068638851148397 14178342 30 17531815778578529651 14863182 85 15769489825184885439 14955137 171 18130781218767474814 15163728 17 17970087705567696732 16945 1 17845113894139719538 17980427 26 18114727270780602783 1813 80 17842557349116793990 18785283 64 18186795885762056200 19765921 60 18199465639510549306 19784866 9 18412821400125456144 20369508 70 18263360287836944703 20473742 2 18410572851354256535 20691752 17 17022894666683452955 21041028 32 18125711288630403876 21304303 282 16907449407309841656 21452121 103 18260258617063812877 21524375 3 18198621227491608532 22112679 90 17485672375978123378 22149856 69 17823441365955198929 22892500 29 18335984173228168575 22907989 373 17182496729359976886 23419403 2 17753933542374316754 23557571 272 17531826756630430817 23559900 14 17968380048746724183 238 59 18201448020452553617 25 1 18200323237116057568 3380486 77 18054510205909225907 3759504 43 18049447238404576540 394222 165 18272366507511796162 427121 178 17603585240266065921 474 4 18262519303312747685 495365 180 18261386724747356451 5895379 119 16842772517344778449 6442390 28 18192150623390593059 6786 2 18189338051156120190 7364860 26 18411415077203019619 7471813 234 18057597668723826723 7495541 125 18262524685096602043 81228 2 17405998353399748266 81539 233 18410854395050248845 84936 182 18412829083669104393 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.9 7.2 3.37 1.57 12.89 0.07 -0.05 3.37 1.69 -5.12 -0.44 -0.35 -0.03 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 961.51 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 10 -0.14 11 0.14 12 0.37 13 -0.19 16 -0.14 17 -0.2 18 -0.2 19 -0.15 2 -0.81 20 -0.15 21 0.08 22 -0.15 3 0.14 37 0.1 42 0.1 43 0.1 44 0.1 45 0.1 46 0.15 47 0.15 48 0.15 49 0.45 5 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 6 10 16 19 20 21 22 rings 6 2 3 4 5 6 9 rings 6 3 4 5 10 11 16 rings 6 3 4 7 8 14 15 rings 22 3 3 0 0 0 0 0 1 3