849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 20 9 5 8 19 5 6 10 11 9 12 7 13 14 8 15 16 17 18 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 9 12 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.4356 2.2363 -0.3259 -0.3361 0.3139 -1.8361 -2.4794 -1.7545 1.7462 -0.1646 0.1177 0.2831 -2.3025 -2.0083 -3.5332 -2.4571 -1.8955 -2.1952 0.119 3.3785 -1.0481 1.0485 1.2187 -1.2309 -0.0494 -1.2819 0.0672 1.2022 0.0738 -1.1574 -2.1764 -0.1861 -2.0665 -1.5406 0.0507 0.2458 1.1131 2.1583 1.9809 -0.9869 -0.3273 0.5446 -0.068 0.3015 -0.4197 0.0288 0.3333 -0.3874 -0.0058 1.3841 -0.019 -1.508 0.6346 -1.0232 0.0336 1.4159 -1.4716 -0.085 -0.5797 -0.064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000035100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.4019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18264481956936834689 14325111 11 18411136913814801733 16714656 1 18335144176319472447 19973954 147 18412827992678858688 20645464 45 18343294877538433314 21040471 1 18262518074534986157 23552423 10 18186805794061911894 2748010 2 18409730668465358511 29004967 10 18265618851838635658 369184 2 18343299279763906035 5084963 1 18188217506751449989 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.46 1.48 0.68 0.77 0.04 0 0.01 -0.2 -0.27 0 0 -0.02 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 331.343 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 8 6 3 5 7 4 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.65 19 0.36 2 -0.57 20 0.5 3 -0.9 5 0.33 8 0.27 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 1 0 1 0 0 0 0 1 1