62513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 6 7 9 10 4 5 8 10 6 16 17 7 18 19 20 21 22 23 11 12 24 25 26 13 27 14 28 15 29 15 30 31 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 21 22 23 24 25 26 27 28 29 30 31 -3.031 -0.5737 -0.2591 -0.9982 -0.9295 -2.5259 -2.4611 1.2534 -4.4921 -0.4358 2.0425 1.8222 3.4114 3.1912 3.9857 -0.6653 -0.773 -0.6476 -0.5641 -2.9481 -2.8338 -2.7722 -2.8323 -4.872 -4.8699 -4.9191 1.619 1.2601 4.0305 3.6399 5.0518 -0.8133 2.6718 0.2172 -0.7684 0.1042 -0.6339 0.1908 -0.0559 -0.7504 1.5961 0.7491 -1.1062 0.5018 -1.3534 -0.5494 -0.6377 -1.8056 -0.854 0.8869 -1.408 0.3349 1.2033 0.0225 -0.9303 0.2197 -1.532 1.5755 -1.7558 1.1283 -2.1698 -0.7412 -0.3456 1.051 0.1103 1.0585 -1.2877 1.0187 -1.2477 -0.003 -0.3643 0.6388 -0.8199 0.7119 -0.9224 0.6093 -0.2079 2.0971 0.7733 -1.7477 -1.9655 1.6717 1.4326 -0.959 -2.2664 -1.3762 -0.0213 0.2739 -1.3836 1.3724 -1.5579 1.1679 -0.287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F43100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 17313099769860111140 10989021 7 17917991719478224248 11471102 20 17967532393600401734 12491281 212 16298382405703694101 13024252 1 12107799501092027937 13538477 17 18195531398139068752 13581323 91 15698002941715813710 14943859 89 13118000002545948683 14993402 34 17989211490071644575 15219456 202 17458067100795832766 15375462 189 18410012177849585507 15906896 17 18053394201416856465 16945 1 17895198864808549844 18186145 218 17531238422766304935 200 152 18407757028029851174 20201158 50 17967533471473890122 20279233 1 17095245826109741738 20361792 2 17988634224855160045 20645477 70 17967529052031949610 20653085 51 16298391231761228077 20671657 53 17967811605192625062 21296965 67 18272929436111751905 228727 97 18339936973464941716 23402539 116 18343300340826524158 23402655 69 17749382650661459815 23419403 2 18125406857085742236 23557571 272 17489872605513372376 23559900 14 17385438835038854394 25610 137 18409171030063720936 2748010 2 17465122804698241610 4028521 119 15574984070731961775 465052 167 18058453278324460519 528886 8 16878218757594015523 57812782 119 17385441029397877454 69090 78 17095238137849438403 8030462 33 18337116679058274460 81228 2 18128832857981691921 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 6.71 1.6 1.24 0.52 0.7 0 -2.41 1.63 -0.16 -0.69 0.43 0.32 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.357 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.81 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.56 27 0.15 28 0.15 29 0.15 3 0.34 30 0.15 31 0.15 6 0.27 7 0.27 8 -0.14 9 0.27 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 4 1 1 cation 1 2 acceptor 6 1 3 4 5 6 7 rings 6 8 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1