129648 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 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 7 11 9 12 6 25 18 31 20 32 7 8 9 10 21 11 13 22 23 12 14 15 16 17 24 19 26 18 27 20 28 18 29 20 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 6 3 7 8 9 1 1 7 1 10 6 21 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 0.6232 -1.565 0.4712 5.34 -5.6027 0.4972 -0.1563 1.8785 -0.1527 -1.5873 1.865 -2.2092 3.0512 -2.3359 3.0021 -3.5591 4.2172 4.1921 -3.6786 -4.2908 -0.1347 0.0245 0.2568 3.0698 -0.4595 -1.878 2.9723 -4.0325 5.1458 -4.2437 6.0655 -5.8613 -1.3133 1.8635 2.038 -1.4689 -0.6151 1.1054 -0.223 0.6202 1.6989 -0.3361 -0.7656 0.7033 1.328 -1.478 -1.494 0.616 0.6108 -0.791 -1.5738 -0.5253 -0.3302 1.0908 2.6956 2.4113 2.2496 -2.2968 -2.576 1.4382 1.1542 -2.4655 -0.8298 0.1991 -0.3045 0.6371 -1.5095 0.6644 0.6704 -0.4409 -0.866 -0.1836 0.8045 -0.4104 -0.1019 0.2928 0.0147 -0.7313 0.1878 0.6425 0.2949 0.3827 -0.3633 0.3196 -1.9609 1.7021 1.0072 -0.0369 -1.6957 -1.281 0.2579 1.1741 0.452 -0.6209 0.7695 1.1355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FA7000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.024 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271803579413123215 11132069 177 18131069316161249574 11578080 2 18265309833327353085 11806522 49 18410009974351670210 12107183 9 17765157167923184154 12236239 1 18411420626664587491 12251169 10 18343018869991916790 12633257 1 17060618923300792571 13140716 1 18200310064741543419 13288520 33 18337953394527579790 13544653 18 18408042935291258219 13675066 3 18335702771307976377 13760787 5 18410005576357959023 13862211 1 18343579664193801327 14341114 176 18343586222587613882 14787075 74 18341893060295263864 14943859 89 10447927282357062293 15142383 8 17749389227068844229 15196674 1 18413107272837324497 15209289 33 18335983095065101674 15375462 189 18411415124495061323 15375462 478 18343864420082096277 15536298 74 18343865532816170838 16945 1 18128262185666282196 17804303 29 18272654540966786508 17862501 102 18412261722942259266 1813 80 18040726826942881334 19050596 39 18343300379244067186 200 152 18408881841146333683 20028762 73 18272083932940062223 20261772 1 18131069350489592894 20510252 161 17775011124523237905 21267235 1 18411991251408386902 23402539 116 17917422130069255005 23463225 33 18412265051230781164 23559900 14 17773607026847320654 26918003 58 18260267464712267083 2748010 2 17766296275276383293 2838139 119 12750139601819779947 350125 39 18412542111830664840 42 15 18411139134144075715 465052 167 18334019393273354146 5104073 3 18272091660017958675 5374978 207 18272932734593667080 7471813 234 17270576295322038767 83771 10 18333729113317858804 9981440 41 17183903008911650033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 9.39 1.91 0.91 0.61 0.25 0.14 -3.76 -2.73 -0.33 0.07 0.11 0.19 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 870.894 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.45 32 0.45 4 -0.53 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 5 1 6 7 8 11 rings 6 10 12 14 16 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 18 rings 20 2 2 0 0 0 0 0 1 8