71477770 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 5 8 10 16 16 5 6 7 17 18 19 20 21 22 23 24 25 11 12 10 13 14 11 26 13 27 28 15 29 16 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 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 2.2949 -2.0681 -4.1637 4.36 2.8834 4.5265 5.0197 0.972 -1.7485 -1.2308 0.1196 0.4704 -0.887 -3.1668 -3.9532 -3.4286 4.8663 2.7927 2.3872 4.0134 4.121 5.5855 4.5542 6.0848 4.9358 0.4618 1.134 -1.2571 -3.5737 -5.0129 0.5537 -1.3233 -2.205 -0.4884 -0.6925 0.4862 -1.8263 0.7191 1.0747 -0.1891 -0.3828 1.9945 2.1739 1.2041 0.125 -1.2236 -0.0485 -1.3849 -1.1316 0.1224 1.4729 0.6177 -2.2979 -1.692 -2.518 -1.3865 2.8552 3.1747 2.1866 0.2136 -0.7431 -0.1706 0.1074 -0.0234 -0.3734 1.1443 0.3038 -0.4686 0.0973 -0.1744 -0.4576 -0.1982 0.0844 0.3845 0.386 0.1015 -0.8921 -1.2189 0.5027 2.0411 0.8983 1.3909 1.1759 0.5202 -0.5411 -0.6899 -0.2058 0.2922 0.5965 0.5995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442AA0A00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.1443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18408044013586713643 10465860 250 18202281381531217352 11046707 91 18408323276264759860 11132069 177 18340774758106433341 11769659 78 18336269036902381765 12032990 46 18410296925401198820 13140716 1 18342182189062328257 13214271 11 18201998807164159341 13288520 33 18410014304084977598 13675066 3 18201436965391265572 14178342 30 18129681702796693729 1420 369 18334576841373630370 14420673 8 17908989799435109206 15196674 1 18410576188759830846 15375462 189 18113620066617888834 16945 1 18270419204190339669 17804303 29 18343024388914245716 17834072 33 18187654600591740252 1813 80 17603305951438154676 18186145 218 12685097007260779181 193927 3 18040726891030046674 200 152 17603305942499956130 20281475 54 18407763638111068508 20645477 70 13695868074594741992 21065199 12 18273208678164177432 21267235 1 18337121111116689107 21339142 126 18115027398821223165 21501925 9 18411980307979234460 21637258 2 16443357519858459929 22079108 93 14117793652344824695 22485316 2 18335138674519172200 22646028 28 18187367606202336634 2297311 6 18201169763086764972 23366157 5 17970914594273251772 23402539 116 18272081661455328013 23463225 33 18410300223973122549 23559900 14 18269837528316268132 24859131 72 18342739576800654854 2748010 2 17689738363008595773 3009799 131 18339623621509700181 335352 9 18410014308759922197 42 15 18411138005079308290 4990 188 11674873390567183968 5104073 3 18342462555546677760 559249 180 18042118752433463923 573450 72 18334573508214881352 76465 3 18340767164989583879 90316 7 18335707078865444276 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.66 9.59 2.09 0.78 7.61 0.02 -0.07 5.07 -2.27 -1.07 -0.06 0.44 -0.08 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 657.975 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 175.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 12 14 15 6 7 8 13 1 3 4 11 9 10 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.14 16 0.71 2 -0.23 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 5 0.28 8 0.08 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 3 acceptor 3 4 6 7 hydrophobe 6 2 9 10 14 15 16 rings 6 8 9 10 11 12 13 rings 16 0 0 0 0 0 0 0 1 1