547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 9 18 11 19 12 20 12 6 7 8 12 13 14 9 15 10 16 11 11 17 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 -2.4506 -3.5414 4.1253 2.4578 0.4599 1.8979 -0.3373 -0.0878 -1.6819 -1.4324 -2.2296 2.8202 2.0368 2.2158 0.0841 0.5232 -1.8461 -3.3516 -3.743 4.7218 1.9579 -0.5545 0.1728 0.1719 -0.1795 -0.0496 0.9597 -1.4402 0.8381 -1.5618 -0.4226 0.1077 0.8187 -0.9351 1.9454 -2.3352 -2.5499 1.688 -1.4977 0.2751 0.0192 0.4931 -0.1035 1.4372 -0.5491 -0.9224 -0.4365 -0.3116 -0.0865 0.0386 0.151 0.2705 -1.5777 -1.4861 -0.6184 -0.3938 0.2214 0.2684 0.618 0.6684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000022300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.1152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411982485485273525 12251169 10 18335982051540587500 12423570 1 10811925056571653061 124424 183 17846493691507659422 12932764 1 17703784825668671870 13024252 1 13406787818345165295 13581323 91 18408603682032088054 13839132 238 18200316498296403012 14325111 11 18411139091447487052 15219456 202 18130795495064369006 15775835 57 18334295318972658656 16945 1 18410300237163966479 19422 9 17894351060298383722 20510252 161 18342462521266293993 20645464 45 17989210338814726326 20653085 51 15267338556721438386 20871998 184 18271250537659330967 21028194 46 18131633374400804116 21040471 1 18265624194973091863 21293036 1 9655580694947669163 22445834 79 17749381555745440522 23402539 116 18341041995693910511 23552423 10 17536885737919820565 2748010 2 18121232991108970663 369184 2 17846493742387968534 5084963 1 18201171991367715271 53812653 166 18272091539568813745 6333449 129 18343018870076319397 75552 356 18335421287403643060 77492 1 17531251673051552030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 223.48 5.33 1.44 0.88 2.88 0.1 0.11 0.51 1.03 -1.18 -0.06 0.46 0 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 467.95 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 10 -0.15 11 0.08 12 0.66 15 0.15 16 0.15 17 0.15 18 0.45 19 0.45 2 -0.53 20 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 -0.15 8 -0.15 9 0.08 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 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 28