8795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 4 5 8 6 7 20 9 23 24 6 10 11 7 12 13 14 15 16 17 9 18 19 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.1041 -2.6787 3.8014 -0.2913 -0.8553 -1.7125 -2.2733 1.4571 2.4484 -0.2257 0.3366 -0.5893 -0.8346 -1.7489 -2.0021 -2.9737 -2.3428 1.7365 1.5088 -3.6011 2.2629 2.4202 3.8353 4.046 0.2957 -0.3524 -0.0607 -1.0197 1.326 -1.3734 0.9583 0.6399 -0.4137 -1.0486 -1.8221 2.288 1.4612 -1.5047 -2.3311 1.7141 0.9691 1.6137 0.7333 -0.5901 -1.4017 -0.5061 0.0321 0.8561 -0.246 0.2402 0.1169 0.2741 0.1716 -0.171 -0.2726 0.186 -0.2992 1.37 -0.1229 -0.2828 1.2615 -1.2602 0.2758 0.0994 -1.3678 -0.2368 1.2793 -0.123 0.1278 -1.3905 1.1317 -0.2558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000225B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.9642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341885329211654224 11062470 55 15913330182255343930 12932764 1 17676762111286882652 14325111 11 18409449146402295444 15310529 11 16370997482053774345 16714656 1 18409450284499979165 20201158 50 18202002114341711606 20645464 45 18060139829764693246 20871998 184 18201442535790210647 21040471 1 18337668594955986153 23235685 24 18339356366774262013 23552423 10 18188208830991313092 29004967 10 16773803597049235004 369184 2 14620795981056264134 5084963 1 18409450297269005441 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 170.27 4.63 1.35 0.64 3.72 0.05 0.01 0.21 0.06 -0.75 -0.01 -0.02 0 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 321.078 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.81 2 -0.9 20 0.36 23 0.36 24 0.36 3 -0.99 4 0.27 5 0.27 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 1 2 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 1