51361444 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 8 8 8 8 8 8 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 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 24 24 26 26 27 28 28 28 11 52 15 27 19 25 55 25 27 8 10 15 20 9 16 29 11 13 19 12 14 30 12 31 32 33 17 34 35 21 24 25 22 36 18 37 38 18 23 39 40 41 23 42 43 44 22 45 46 47 48 26 49 50 51 53 54 28 56 57 58 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 10 15 20 1 1 8 7 9 16 29 1 1 9 8 11 13 19 1 1 10 7 14 12 30 2 1 11 1 12 9 31 2 1 14 10 24 21 25 2 1 15 2 22 7 36 2 1 17 13 18 23 39 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 50 51 52 53 54 55 56 57 58 -1.0923 1.2158 -3.4724 2.3769 3.9086 1.7133 0.6092 -0.9337 -1.8362 1.1236 -1.1924 0.2237 -2.3491 2.6555 1.4888 -1.6518 -3.334 -2.5443 -3.1916 0.7855 3.4501 2.9981 -4.1246 3.0956 3.0675 -5.4088 1.369 1.0502 -0.8998 0.9913 -1.7971 0.1598 0.6139 -2.8753 -1.5678 1.246 -2.2948 -0.9677 -3.9516 -3.2344 -1.9249 1.8255 0.4307 0.2643 3.3413 4.5247 3.3142 3.5388 4.1885 2.7047 2.7777 -1.9941 -6.0378 -5.8617 2.6292 0.0052 1.2043 1.7153 -2.0361 2.5815 -0.6466 -2.8698 -1.196 3.739 0.1708 0.3881 -0.8966 -1.1476 -2.1457 -2.3637 -1.1688 -1.4297 1.347 1.5981 -0.0284 1.2751 -0.568 0.126 -0.202 1.1088 -0.0644 -2.6312 -1.7895 0.2254 3.7046 4.9198 0.6569 -0.9561 -3.0378 -2.5682 -3.263 -2.1332 -1.2018 1.4316 2.0621 2.3926 -0.2173 2.1128 1.2145 0.2323 -0.8056 0.9497 -0.1131 -0.3301 1.1741 1.9279 -2.731 -3.5917 -2.5023 -2.0495 0.5656 0.1327 -3.1186 4.8888 5.8161 4.9691 -2.1609 0.2755 -1.9647 1.4531 1.672 -1.6608 0.1888 -0.2031 -0.1305 -0.5203 -0.7379 -0.207 1.3028 -0.3911 -0.3811 0.4788 1.5483 1.6913 -0.78 1.725 -0.8788 -0.2577 0.2729 -1.2554 1.0135 0.0644 -0.4872 0.3299 -1.2715 -1.5975 -0.5354 0.864 -0.6924 1.3553 2.0611 -1.4499 -0.283 0.77 2.432 1.8532 2.5936 2.0357 2.1653 2.2182 -1.9687 -0.6941 0.7892 -0.7493 -1.2562 -0.9056 -2.2963 -2.5229 0.88 -0.9165 2.3677 0.648 -0.2778 1.1957 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB6A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.5582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18188496886243420123 1100329 8 18266463303055717864 11578080 2 17700673087650980568 11582403 64 16236118381078587653 12160290 23 17615123283359940508 12553582 1 18337679620073705538 12633257 1 18188788140807871251 12788726 201 18118126866513008722 13134695 92 18333446525960546756 13140716 1 18049442848694851080 13224815 77 18200876179832693435 133893 2 17974260399602887110 13583140 156 18114472253034316899 13681431 1 18409736161960891904 13911987 19 17825420507663894494 13965767 371 17481719554314038674 14022347 108 18266192646896248446 14223421 5 17900555763064262115 14713325 29 16676140881694365004 14955137 171 18267043776575745226 15463212 79 17111552948980696616 16728300 4 13279301227258296506 16945 1 18342465875720173990 17349148 13 18059853939947003583 17980427 23 17986650757819153620 1813 80 18339927000223702874 192875 21 18342172237643721715 20600515 1 18201998816070832062 20739085 24 18126310578344074569 20905425 154 17621604908294647287 22149856 69 17274559698013555451 2255824 54 18339086020073769532 2334 1 18339647745882195300 23558518 356 17617096245348649396 23559900 14 18341054102937458497 2748010 2 16467565084439815908 34934 24 18412546548125420414 474 4 18192433188983230080 81228 2 17903919950865142776 90316 7 18121219774998605208 9981440 41 17620749926493066928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.01 7.07 4.27 1.63 5.13 5.79 -0.07 -2.08 -0.37 -4.1 0.81 0.11 -0.5 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.28 14 0.06 15 0.28 17 0.14 19 0.49 2 -0.43 23 -0.12 25 0.66 26 -0.3 27 0.66 28 0.06 3 -0.57 4 -0.65 5 -0.57 52 0.4 53 0.15 54 0.15 55 0.5 6 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 25 anion 6 7 10 14 15 21 22 rings 6 7 8 9 10 11 12 rings 8 8 9 13 16 17 18 19 23 rings 28 8 8 0 0 0 0 0 1 1