70587122 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 19 21 11 14 12 27 13 28 15 30 11 16 18 18 19 16 21 17 20 21 20 32 33 12 17 13 22 14 23 15 24 25 26 19 29 20 31 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 3 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 17 1 1 12 2 11 13 22 1 1 13 3 12 14 23 1 1 14 1 13 15 24 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 -2.0566 -1.1467 -3.6187 -3.2678 0.3184 1.8589 1.7223 -1.0073 4.0586 4.7892 -1.0511 -1.5399 -3.0459 -3.1845 -3.1419 1.5076 -1.0266 0.5809 2.4499 3.7682 3.0328 -1.157 -3.5231 -4.0846 -2.1917 -3.9647 -0.1752 -4.5738 -0.1871 -3.2413 3.3013 5.7394 4.5752 -0.673 2.0656 1.6908 -3.0546 -0.3908 -1.9967 1.4812 2.2325 0.8067 -1.4358 0.2815 0.7502 0.5897 -0.6676 -1.9497 0.199 1.3745 -1.7089 -0.8135 -0.4719 1.6908 0.0764 0.5357 -0.6556 -2.0588 -1.9784 2.0877 1.5232 -2.4157 -3.859 2.7048 -1.163 -2.3908 0.8161 -1.341 -0.2223 -0.0261 0.3297 0.4615 -0.3217 2.1632 -0.5295 -0.1253 0.3875 -0.9987 -0.9239 -0.0829 -0.904 0.0083 1.3824 0.594 0.0957 -0.1885 -0.5742 -1.7763 -1.9067 0.542 -1.4358 -1.6251 -1.3582 -0.1489 0.8762 -0.5718 -0.8507 -0.3366 0.1286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043512F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261664900783067018 10616163 171 18411134736319695631 11578080 2 18200006530665711985 12403259 226 18334569166425165556 12403260 363 18187074105427895596 12403814 3 18114463371189466045 12596599 1 18271261425632995772 12788726 201 17559110969954060209 13027679 85 18272368720000104673 13583140 156 14905338471525256346 14115302 16 18342734075010936529 14787075 74 17624976419072712088 14863182 85 16323981630912429399 15196674 1 18334575759078346854 15420108 30 14818959484436085537 15852999 172 14345788344757016408 15906896 17 17487626221453162705 16945 1 18117821245029517917 17492 89 18411420631023761398 18186145 218 18260822683492304004 19862831 5 18342175527335553644 19930381 70 17973442401623092573 200 152 18343860004797635054 20361792 2 17060326457608292053 20449540 30 18411143540912572209 21267235 1 18335709338149844399 21501502 16 18259977158876379831 221490 88 18335143145685999170 2306618 200 18337953389647212600 23402539 116 18413384333220859094 23402655 69 18335420145243152900 23419403 2 15320024173428735493 23557571 272 18202284697245969774 23559900 14 18271517629391460250 2748010 2 16896798566999567003 2871803 45 18189605211059886295 3312278 4 18342738507438103139 4028521 119 17603854564753838301 46194498 28 16884952326376553831 5104073 3 18335419080101800504 633830 44 16877948226331177236 9709674 26 18261116322027718170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.81 7.22 2.56 1.19 4.09 0.62 -0.35 1.99 1.77 -1.26 -0.21 -0.62 -0.7 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 19 3 17 12 13 8 5 7 15 9 16 2 14 11 18 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.74 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.36 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.47 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.56 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 acceptor 3 5 6 18 cation 3 5 7 16 cation 3 7 9 21 cation 5 1 11 12 13 14 rings 5 5 6 16 18 19 rings 6 7 9 16 19 20 21 rings 21 4 4 0 0 0 0 0 1 3