21183 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 8 8 8 8 8 8 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 2 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 7 25 8 26 9 10 11 12 8 9 10 11 12 13 14 15 16 14 17 18 16 19 20 21 27 22 28 23 29 24 30 22 31 32 24 33 34 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 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 -0.6728 0.6729 -2.1248 -0.0228 2.1249 0.0229 -0.646 0.646 -1.8551 -0.7947 1.8552 0.7947 -2.6543 -2.0379 2.6542 2.0379 -3.8443 -2.5854 3.8443 2.5853 -4.414 -3.7905 4.414 3.7905 -1.5059 1.5058 -4.3255 -2.1068 4.3256 2.1067 -5.3504 -4.2541 5.3503 4.254 -2.3845 -2.3845 -2.0949 0.4769 -2.0949 0.477 -1.2745 -1.2745 -1.2745 0.0226 -1.2745 0.0226 -0.0832 0.6708 -0.0832 0.6707 0.3131 1.8533 0.3131 1.8532 1.506 2.2689 1.5061 2.2689 -2.3633 -2.3633 -0.2707 2.4437 -0.2707 2.4436 1.8523 3.1937 1.8524 3.1938 -1.2582 1.2582 1.3842 -2.0075 -1.3841 2.0076 -0.4001 0.4001 0.5273 -1.1842 -0.5273 1.1843 0.2337 -0.7613 -0.2337 0.7613 0.8124 -1.2197 -0.8124 1.2197 0.3594 -0.647 -0.3593 0.647 -1.7595 1.7596 1.5886 -1.9926 -1.5885 1.9926 0.7891 -0.9805 -0.7891 0.9804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000052BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341341057971010024 10498660 4 18335127679577455261 10863032 1 18413109463297142587 10948715 1 18410573985151451139 1100329 8 16608290486826024004 11578080 2 18122659164542060741 12173636 292 18261949755809121894 12363563 72 9655294881816859504 12633257 1 18187911842571754256 12730499 353 18343027679249474275 12788726 201 16302926897699190914 128993 33 18338503196979680397 13464514 151 18342177717858623400 13965767 371 17169818994929797109 14178342 30 17676775348355224283 14341114 328 16298394568977548020 14713325 29 18051971712801467978 14787075 74 18411695522141927225 16945 1 17846785109064778066 18186145 218 18131633417567021344 18981168 100 18058427950210738520 19862831 5 15913326909548474920 23114952 82 18271532979034876966 231179 274 18341612598851823968 23175994 123 17911526393549026694 23227448 37 18268991062559681036 23419403 2 17910998761095849311 23493267 7 18334855047837608898 23557571 272 18116448100877376667 23559900 14 17315076550259895071 238 59 18052788422133903765 25 1 18272651255580601176 2637199 183 17917996048815716805 427121 178 17822861870484837049 463206 1 11455894662964056573 474 4 18201155434780803881 6287921 2 17836084850766447484 633830 44 18125434220928585637 6442390 28 18333737935286569891 7399639 24 16908888732840063128 7808743 9 18114187475048621908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.69 7.28 2.56 1.54 0 0.37 0 -5.54 0 0 0 0 0.1 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 10 0.42 11 0.42 12 0.42 13 0.09 14 0.09 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.57 7 0.4 8 0.4 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 9 10 13 14 rings 5 8 11 12 15 16 rings 6 13 14 17 18 21 22 rings 6 15 16 19 20 23 24 rings 24 0 0 0 0 0 0 0 1 1