69708271 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 32 10 22 35 22 6 7 11 8 10 9 12 9 13 14 15 23 16 24 25 26 27 17 18 16 28 29 19 30 20 31 21 33 21 34 22 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 31 32 33 34 35 -3.3356 -0.3508 5.2074 6.19 -2.4247 -1.3315 -3.3078 -1.5147 -2.7607 -0.2081 -2.6729 -4.5157 -0.5832 1.1986 -3.8126 -4.7575 1.4237 2.2772 2.7273 3.5808 3.8059 5.1649 -1.9343 -5.2331 -1.1015 -0.1198 0.2098 -4.0479 -5.6702 0.6007 2.122 -4.1943 2.8574 4.4075 6.1282 2.8956 -1.5173 0.487 -0.0413 -0.5175 0.0612 0.4913 1.4272 1.6998 -0.6655 -1.8707 0.1015 2.4331 -0.4636 -2.2329 -1.2043 -0.0744 -0.6653 0.1134 -0.4774 -0.0881 0.1084 -2.5968 0.8542 3.3694 2.0808 2.6583 -3.2705 -1.5227 0.0786 -0.9626 2.7989 0.4145 -0.638 0.617 0.1823 -2.0393 2.0643 0.0839 -0.0153 -0.6192 0.3572 -0.6331 -0.0175 -1.1352 0.2169 1.0053 -1.1858 -0.6393 0.8279 1.231 0.6812 -1.5005 1.1404 -1.0415 0.279 0.7573 -0.0994 1.3136 -1.4177 -2.1131 -0.4657 1.0312 1.7229 1.3739 -2.5342 0.6289 2.176 -1.7286 2.3768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427A9EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201709700673986368 10319926 262 18338229346339988794 10366900 7 18341600538620651739 11370993 144 17631466587250745507 12107183 9 17610892392648907426 12236239 1 17095528400186617046 12403259 118 18410288116771902092 12403259 415 17916877824109962270 12507560 40 18270965643978141502 12596602 18 17748824125268275056 12633257 1 18339655507083317545 12892183 10 18409162186889744762 13140716 1 18192728941243206867 13583140 156 18190718917612058472 13675066 3 18273494564051364350 14081887 123 18411142420247763931 14178342 30 18188214195379267583 14341114 176 18409452483797567512 14341114 328 18040724657926549348 14420673 8 17757267085953520138 14787075 74 17604153726543198652 15099037 37 18410014338434120981 15163728 17 11670412633513353075 167882 2 11310963624533328372 16988056 13 11012103053984779531 17349148 13 16443065002188378650 1813 80 16298675988425710694 18186145 218 16630528406013814430 18219364 16 17489583459060257083 18785283 64 17915174848356158304 19377110 9 17749110032640613964 19784866 240 16153709838299955091 200 152 15574710300646686502 20600515 1 18337971068344136437 20645477 56 17775564256365822294 20645477 70 13767927936058864546 21033648 29 17703779297977275024 21065199 12 18341052921711078374 21650355 55 18261114088834342517 22122407 14 15913063031512070475 22182313 1 17988090993238980892 22854114 59 17775573035078677439 23198884 109 12103847864891625288 23366157 5 17390244946224336597 23402539 116 18259981599946735215 23557571 272 18340219509177054084 23559900 14 18121517768425240287 27216 239 18130779058082063017 2748010 2 17904225645779257015 3009799 131 18261662741290022255 339767 52 17894909646480740235 474 4 15410898461302668798 5104073 3 18269280058187534322 602551 16 18335708268734681890 633830 44 15266794238204246132 7097593 13 17679014907316631522 90316 7 17896043161201497517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 11.12 2.08 1.51 10.37 1.05 -0.15 -1.97 5.73 -3.39 -0.15 1.13 -0.25 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 9 10 13 7 8 3 15 14 2 16 4 11 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.51 10 0.57 11 -0.18 12 -0.11 13 0.18 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.63 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.45 33 0.15 34 0.15 35 0.5 4 -0.57 5 0.33 6 -0.24 7 -0.2 8 -0.18 9 0.06 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 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 22 anion 5 5 6 7 8 9 rings 6 14 17 18 19 20 21 rings 6 5 7 11 12 15 16 rings 22 0 0 0 0 0 0 0 1 1