5810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 7 17 9 18 9 6 8 16 6 7 10 11 9 12 8 13 14 15 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 9 12 1 1 7 1 8 5 13 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.825 2.3771 2.0942 -0.3048 -0.5428 0.3631 -1.6862 -1.1616 1.6861 -0.0216 -0.9133 0.5408 -1.9817 -0.562 -1.9545 0.3525 -3.5184 3.2475 -0.4391 -1.1743 1.0641 1.0741 -1.1562 -0.2314 -0.2697 1.1441 -0.0115 -1.5812 -1.98 -0.6045 -0.5009 1.4323 1.8834 1.8507 0.1602 -1.0514 0.23 -0.0743 -0.3992 0.742 -0.1307 0.6779 -0.6076 -0.4514 0.0132 -0.9961 0.4893 1.6917 -1.6355 -1.3224 -0.3048 0.7764 -0.0951 -0.5096 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016B200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.7265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18260827115740194038 15310529 11 18407758140310154574 16714656 1 18411698811569722919 20653085 51 17676774162727738756 21040471 1 18340195371160085491 23552423 10 18335700498990935766 24536 1 18337092502223180612 29004967 10 16558739114045462730 369184 2 10303810969115747903 5084963 1 18261111829196118184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 162.63 3.16 1.28 0.78 0.11 0.08 0.04 -0.41 -0.29 0.14 -0.06 -0.08 0.07 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 96.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 7 4 1 5 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 16 0.36 17 0.4 18 0.5 2 -0.65 3 -0.57 4 -0.9 6 0.33 7 0.28 8 0.27 9 0.66 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 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings 9 2 2 0 0 0 0 0 1 1