4921319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 2 -1 4 -1 6 1 8 1 1 1 2 3 4 5 6 7 7 7 8 9 9 10 10 12 12 13 14 11 19 6 6 8 8 9 10 17 18 12 11 13 11 14 13 14 15 16 1 1 1 2 1 2 1 1 1 1 1 1 2 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 -2.4629 -1.8537 -3.2481 3.693 2.8923 -2.0831 -0.2978 2.7266 -0.9845 -0.103 -1.1931 1.4044 0.3142 1.1957 0.4802 2.0309 -1.2062 0.5124 -2.4468 -1.4273 2.59 0.8943 -0.1893 1.8546 1.3574 -3.1939 0.6109 0.4541 -1.7953 -0.9251 0.0929 0.9631 -1.2863 2.0379 -1.9836 -3.6068 -3.8008 -2.372 0.0002 0 -0.0004 0 -0.0002 0.0001 -0.0001 0 0.0003 0 0 0 0.0002 0 0.0003 -0.0002 0.1491 0.0041 -0.2168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004B17E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.9812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18266459793576703358 10967382 1 18194683657272235205 13380535 76 18337669715789580067 14325111 11 18410855481903905984 14648413 74 17760652460484401049 16945 1 18122626046260263847 193761 8 18194402191133762243 20510252 161 18270965751178133792 20871998 184 18055642968820087366 21040471 1 18410575076284205858 21501502 16 18337948987295184523 21524375 3 18411416168119223586 2334 1 18410856564024609542 23402539 116 18198894993150060503 23463225 33 18262233318477639442 23552423 10 18051692136094722485 23559900 14 18272093786896811420 241688 4 16466145614865346211 2748010 2 18410300176696911591 3071541 12 17835806296245340774 528886 8 18410849932526364000 54173680 148 18121218941896820994 6333449 129 18411417344961472165 7364860 26 17980481161377961983 81228 2 18051121785554116699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.82 4.35 2.72 0.56 1.83 0.92 0 -2.04 0 -0.93 0 0.01 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 520.554 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.1 11 0.08 12 0.13 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.4 18 0.4 19 0.45 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 -0.9 8 0.91 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 1 7 donor 6 9 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 11