133021 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 17 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 19 49 19 6 8 9 6 7 11 12 28 29 8 30 31 10 13 14 13 15 32 33 34 35 36 37 16 19 38 39 17 18 20 21 22 40 23 41 24 42 25 43 26 44 26 45 27 46 27 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 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 6.1732 -0.1296 -0.4201 -1.8393 -4.0835 -3.1684 -3.2086 -1.835 -0.5912 -0.5323 -5.3538 -4.4681 0.2602 -0.3265 -0.1454 1.6891 0.1044 -0.0175 -0.3161 2.3213 2.4415 0.4807 0.3586 3.7083 3.8285 0.6077 4.4619 -3.2428 -3.3041 -3.3699 -3.4061 -5.9477 -5.9812 -5.1146 -5.0459 -3.5822 -5.0798 0.645 -1.0951 0.0107 -0.2073 1.7488 1.963 0.6749 0.4579 4.1884 4.4029 0.9008 -0.1032 -0.908 -4.8832 -2.9825 -0.8737 -0.2824 -1.436 1.0157 0.4701 -1.3837 0.8709 -0.1729 -0.5253 -0.3107 -2.8216 2.2317 -0.4564 3.0823 2.7099 -3.5455 -0.7128 -0.3398 4.4064 4.0339 -0.8527 -0.4798 4.8821 -0.7361 -2.3504 -1.6519 1.7031 1.5481 -1.0915 0.659 -0.0012 -1.4502 -0.6109 0.2973 -2.975 -3.2755 2.7274 2.0618 -0.8046 -0.1391 5.0669 4.4045 -1.0518 -0.3862 5.913 -5.3325 -0.0975 0.4831 1.6917 -0.5091 -0.1517 -0.661 -0.2715 -0.2909 -0.5172 -0.1578 -0.9977 1.3185 -0.302 -0.7224 0.0746 -0.2528 -1.0039 1.3801 0.6089 0.9631 -1.4209 -0.7779 1.6061 1.011 -1.3729 0.5271 -0.1569 -0.0661 -1.7257 0.5646 -1.2087 -0.9367 -0.6593 -2.053 1.4254 1.9577 1.7054 -1.2036 -1.3573 -2.0278 2.2326 1.8831 -2.3766 -1.6179 2.6222 1.9657 -2.2909 0.7032 1.3547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002079D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.983 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17765999398784657161 10165383 225 16976496130916819836 102385 1 17834677479961219903 10906281 52 18199770153155884164 10930396 42 18123153958498265456 1100329 8 18339082708611656295 11421498 54 18189614943128140763 12156800 1 11427609726523797712 12236239 1 17822011982667683766 12788726 201 18337110056250528194 13140716 1 18339644434257299065 13149001 5 18265616670032296159 133893 2 17906705331366330749 13911987 19 18334019380003097198 13965767 371 17051370712378243249 14022347 108 18339375114459587470 14178342 30 17832700180645696930 14347332 77 18197215837595570550 14466204 15 18410008793890064553 14790565 3 18410020913760707893 14955137 171 18340786895984802731 15131766 46 15409174501055127210 15439362 3 18194672898854880509 15775530 1 17832991924404065091 15927050 60 17835525195041541901 17980427 23 17489594476184653993 1813 80 18272376368741097797 19319366 153 17749103422575475130 20028762 73 18200035191631597535 20510252 161 18268426841802069324 20600515 1 18270976699134245116 20642791 105 18118110386729217036 20642791 239 17972342838761482452 20775438 99 17478020106010178895 20905425 154 17982166712766795879 21285901 2 17845946126016336438 22956985 138 17253984764212780418 23366157 5 17974560604779235237 23402539 116 18342733001379889238 23558518 356 17980748660984999735 23559900 14 18197487631414776095 23845131 108 17190677671202141065 266924 87 18122337978445567646 283562 15 18267304227376351080 3178227 256 18337403716360856507 3380486 77 18334305249016064540 34934 24 18196932172190287221 350125 39 17259912818832843429 469060 322 18266476320574344888 5171179 24 17835248114006629970 7226269 152 18410855439159987470 81228 2 18199208208103730932 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.8 8.12 5.76 1.34 3.11 4.57 0.24 -4.45 -1.07 0.12 1.65 0.1 0.2 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.034 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 4 7 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.05 13 -0.05 14 0.24 15 0.05 16 0.05 17 -0.15 18 -0.15 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 6 0.26 7 0.18 8 -0.33 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 19 anion 3 5 11 12 hydrophobe 5 4 5 6 7 8 rings 5 4 8 9 10 13 rings 6 15 17 18 22 23 26 rings 6 16 20 21 24 25 27 rings 27 0 0 0 0 0 0 0 1 1