1292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 5 18 11 19 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 5 1 4 11 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 1.4406 1.9864 3.0094 -0.2939 1.1184 -1.3253 -0.583 -2.6461 -1.9038 -2.9353 2.1325 1.2695 -1.113 0.1946 -3.4494 -2.1298 -3.9637 1.1601 2.6523 -1.6817 1.146 0.4934 -0.3467 -0.8112 -1.0956 0.8363 -0.6615 1.2705 0.5216 0.329 -1.3798 -2.0199 1.4331 -1.2451 2.1895 0.8589 -1.2568 1.8663 -0.8826 1.2954 -0.6185 0.078 0.1991 0.6444 -0.6019 0.5308 -0.7154 -0.149 0.2196 1.1243 1.1751 -1.07 0.9711 -1.2484 -0.2385 -1.7113 1.3002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000050C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.512 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18343309166741821726 10857977 72 18114180877983558105 11031198 65 18273219677069052732 12524768 44 18336547118854902551 12897270 3 18343300366269325637 12932764 1 18201717366462751719 13839132 238 18189052010354705125 14390081 3 18412538808346498137 15219456 202 18410579439839272302 16945 1 18188483691797522193 19973954 147 18336266721661866525 20201158 50 18412261705482899431 20645464 45 18408318856975566395 20871998 184 18264218074420929531 21028194 46 18411131446384724536 21040471 1 17751075804395244095 21501502 16 18336544911014956443 23235685 24 18334290972291779124 23552423 10 17749672883176836827 2748010 2 18188491255467136607 369184 2 15502367933281819801 5084963 1 18334296422578657032 6333449 129 18408038524655348223 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 4.3 1.41 0.94 0.34 0.1 -0.1 -0.69 -0.12 -0.19 0.14 0.38 -0.03 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 434.09 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 10 3 5 7 9 2 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.68 10 -0.15 11 0.66 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.4 19 0.5 2 -0.65 3 -0.57 4 -0.14 5 0.48 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 6 4 6 7 8 9 10 rings 11 1 0 1 0 0 0 0 1 1