71195 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 16 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 22 22 23 23 23 10 12 5 32 17 23 11 21 22 6 7 8 9 24 25 10 13 12 14 11 26 27 15 28 29 16 17 30 18 31 19 33 20 34 19 20 35 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 8 3 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 0.6093 -0.3246 4.3165 -2.4365 -0.2863 -0.9975 1.189 -1.0475 -2.4374 1.6676 -3.1262 -0.723 2.1078 -2.1613 3.0267 -1.4789 3.4569 -2.9042 3.9174 -2.56 -3.0759 -2.4119 5.68 -0.4503 -0.9795 -3.0238 -2.5289 -3.1177 -4.1787 1.7765 -2.4611 -0.3811 3.407 -1.2356 -3.7492 4.9489 -3.1351 -2.5231 -4.1132 -3.0707 -1.7317 -3.4081 -2.0216 5.7853 6.1407 6.2199 2.2439 -0.2486 -1.5819 -3.4821 0.1379 -0.9331 0.204 1.4599 -1.1219 1.0973 -2.2079 2.4396 -0.7024 1.6951 1.0916 3.6213 -0.6989 2.8732 0.202 3.8391 -4.5219 -3.8778 -1.5282 -1.8795 -0.6638 -0.2226 -1.309 -1.9116 -2.2808 -1.4366 0.9709 -1.2172 1.7806 4.3871 3.0327 0.2625 4.7571 -5.4648 -4.7031 -4.243 -3.2598 -3.8591 -4.8981 -1.7713 -0.5674 -2.2993 1.7291 -1.8775 -0.8883 0.5571 -0.4925 0.3548 -0.0958 -0.3848 -0.1041 0.8769 0.7206 0.5682 -0.6681 -1.2198 1.2341 0.6525 -0.3115 -1.133 0.6382 -0.198 1.3652 -0.8522 -0.471 0.2625 1.4192 0.1072 -1.1779 1.7774 0.4162 -1.3994 -1.9737 -1.9354 1.9859 1.3864 -1.7962 0.9672 -0.1241 1.2881 1.0607 2.4248 -1.4455 -1.3094 -0.9524 0.5917 -0.7245 -1.0304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001161B00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.0669 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18124597474761318341 11578080 2 15982530210187303929 12293681 160 17555440735521303888 12293681 25 17978763999536368975 12549972 3 17987499469237404714 12553582 1 17906452482367831134 12643181 29 17977954484776483606 12788726 201 18336815416967466123 13140716 1 18265335182444964115 13681431 1 17610632190539899921 13690498 29 18269294464156958110 13941206 138 17834118545891611808 13955234 65 17112431454950952931 14251757 5 18409172095052235959 14955137 171 17329433255503968528 15163728 17 17031058295337776789 15420108 30 16467536059119960449 15422964 175 18123744519962826058 15927050 60 17908143179570532015 16945 1 18267861692446071624 19427546 20 18336560356482088452 200 152 15696569076049413884 20645476 183 18191585238006254420 20739085 24 17332510780044185128 21033648 29 18121207680814850440 22182313 1 17988917899641337176 2255824 54 17112981223411728823 22849339 104 18195828292285729854 23466295 7 18339375084315669290 23493267 7 18267580204858395552 23557571 272 18338502132196952400 23559900 14 18128807553025829120 24941158 1 16745403465386823787 2748010 2 18058996372274689920 3091708 16 9346925790909017275 3380486 145 17487879297953053376 3759504 43 18193559956599943804 4058900 60 17547303202587624040 4409770 3 18336831892514215431 44802255 64 17606967192057049318 59755656 520 18119811309283146572 7097593 13 17695636538358936043 7364860 26 17183910705740067379 81228 2 18334289894597885577 9709674 26 18200577147483467648 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 460.46 7.37 5.62 1.39 10.55 2.61 -0.07 5.35 0.69 -8.84 -1.18 -0.19 -0.08 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 971.035 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 12 6 3 15 8 5 14 9 1 13 11 10 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.2 10 0.1 11 0.27 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.27 22 0.27 23 0.28 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 5 0.57 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 1 5 7 8 10 12 rings 6 7 10 13 15 17 19 rings 6 8 12 14 16 18 20 rings 23 1 0 1 0 0 0 0 1 1