42614123 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 16 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 22 22 23 23 23 25 25 25 47 17 18 18 20 15 35 16 36 19 41 21 24 46 24 26 48 26 14 21 32 22 44 45 15 18 27 16 28 17 29 19 30 31 33 34 23 24 37 22 25 38 26 39 40 42 43 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 14 12 18 15 27 2 1 15 4 16 14 28 2 1 16 5 15 17 29 1 1 17 2 16 19 30 1 1 18 2 14 3 31 2 1 20 3 23 24 37 1 1 22 13 25 21 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 -4.7736 1.9724 0.9201 -0.2893 2.563 4.7007 -2.5149 2.3643 2.4963 -1.6979 -0.7393 -1.453 -3.9647 -0.1819 0.5051 1.8927 2.705 0.7313 4.0189 1.114 -2.5277 -3.746 -0.2452 2.0501 -5.0031 -0.8974 -0.3801 0.5731 1.7868 2.9499 0.2473 -1.5266 3.8339 4.6568 -0.3668 2.6936 1.6065 -3.5482 -0.1162 -0.9344 5.531 -5.2546 -5.8617 -3.1821 -4.7884 2.9764 -5.9946 -2.1324 2.5862 0.9273 -0.713 3.2744 3.1173 0.947 1.1312 -3.9735 -2.4604 -4.0034 -2.2684 0.8699 -1.1277 1.4256 2.1466 2.6403 1.5206 0.3464 2.0339 -1.9556 0.7692 0.1197 -2.6361 -2.7952 0.9874 -2.9098 2.1694 1.5019 3.4896 0.7363 -0.0337 0.4818 2.7813 2.4691 3.8593 2.3642 -1.8129 -0.1261 -3.5869 -2.0121 1.2957 1.2006 0.4819 -1.7605 -1.602 -4.5094 3.0734 -4.209 -0.6803 1.243 -0.1009 -1.2902 -1.6598 1.3469 1.8871 0.3085 -1.3784 -0.5344 -1.6514 -0.1586 0.7965 0.2455 -0.9171 -0.4957 0.1655 0.8353 0.7485 0.5569 0.7121 0.0605 0.7115 -0.2889 0.1616 -0.6237 1.0298 -1.8016 0.1902 -0.5631 1.7442 -1.0943 1.5273 -0.0267 -0.5173 -2.261 1.5276 -0.9893 1.2416 1.2885 1.7135 1.2067 -0.2933 0.638 0.4279 -0.2395 -0.4153 -1.3895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A3D6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17690849277410350579 12422481 6 18267562690213904074 12553582 1 17834130645072980187 12788726 201 17548708829360777164 13140716 1 18267575983063656248 133893 2 18123499144518703865 13836976 161 18335979874066222853 16752209 62 17836368524918523978 17138139 8 17556263445665785215 17492 54 18192456094291694534 20645477 70 18339637816418960385 22182313 1 18045769109790067564 23419403 2 17680412369304720903 23558518 356 17829603216919507432 23559900 14 18194957453528403057 25147074 1 17682388506040444808 2748010 2 18047179753365129436 352729 6 18122075461375308705 59755656 215 18339077078068007660 6438718 38 17482851347180086103 6443956 14 18124878949986390041 7164475 11 17762052542281325028 81228 2 17044025351770884769 9709674 26 18334297544430226385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.26 7.56 5.21 1.32 6.49 3.4 -0.07 -4.32 1.31 -2.8 -1.86 -0.26 -0.31 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 18 22 8 17 13 21 15 3 10 20 16 14 5 12 9 11 2 4 6 19 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.41 10 -0.65 11 -0.57 12 -0.73 13 -0.99 14 0.3 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.34 21 0.57 22 0.33 23 0.06 24 0.66 25 0.23 26 0.66 3 -0.56 32 0.37 35 0.4 36 0.4 4 -0.68 41 0.4 44 0.36 45 0.36 46 0.5 47 0.18 48 0.5 5 -0.68 6 -0.68 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 26 anion 3 8 9 24 anion 6 2 14 15 16 17 18 rings 26 7 7 0 0 0 0 0 1 2