223906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 10 4 10 13 5 10 11 5 6 7 8 12 9 14 9 11 15 16 1 1 1 1 2 3 2 1 1 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.9483 2.6262 -4.0065 0.8012 1.2511 -0.5498 0.3112 -1.4714 -1.0506 3.011 -2.8708 -0.8606 1.9989 0.628 -1.779 4.0327 1.4215 -0.6952 0.5011 0.6699 -0.6477 1.0185 -1.6922 -0.0337 -1.3656 0.5616 0.2616 2.0583 2.4316 -2.7302 -2.1743 0.9134 -0.0002 0.0004 0.0005 -0.0002 0 -0.0004 -0.0001 -0.0003 -0.0003 0.0004 0.0001 -0.0004 -0.0002 0.0001 -0.0002 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00036AA200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.3145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18333453131778522965 11471102 20 18410288073842879965 13380535 76 18411417323529158487 14325111 11 18410855486246177153 14911166 2 18412272718164064686 15775835 57 18409732884536627348 16945 1 18410573959460885574 17844478 74 17967537848393535949 193761 8 17689999359211609861 20645477 70 18267297643655970143 21040471 1 18338799043148714754 23235685 24 18411132545658916901 23402655 69 18341320103738098965 23552423 10 18188771798393810822 23559900 14 18270971241270035644 2748010 2 18267026243954857526 5084963 1 18202282459509784904 528886 8 18411414029220268074 53812653 166 18342733061398550960 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 211.43 4.82 1.48 0.59 2.52 0.36 0 -1.28 0 -0.3 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 467.406 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 0.03 10 0.04 11 0.48 12 0.15 13 0.27 14 0.15 15 0.15 16 0.15 2 -0.57 3 -0.56 4 -0.15 5 0.23 6 -0.15 7 -0.15 8 0.07 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 donor 1 3 acceptor 3 1 2 10 cation 5 1 2 4 5 10 rings 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 2