4652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 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 9 9 11 11 12 12 13 10 23 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 21 13 22 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 4 5 10 16 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 21 22 23 4.5349 -1.7641 -3.464 -3.2806 -1.0996 -2.0778 0.32 0.7492 1.1617 -2.5295 2.0588 2.4712 2.9198 -1.417 -1.0993 -1.6441 0.0877 0.8207 -3.7312 -3.9553 2.3946 3.1307 -2.0463 -0.6804 -1.6143 -1.2077 1.466 1.0138 0.6367 0.5872 -0.6661 1.4584 -0.8046 -1.0597 1.0648 -0.1942 0.5848 2.1023 0.8016 -1.3463 2.4396 1.3243 1.1876 -2.0436 1.7492 -2.5519 -0.4304 -1.0149 0.4399 -0.2652 0.7565 -0.3644 0.4584 0.8615 -0.2124 -0.2383 0.5861 -0.4881 -0.0887 1.7171 0.9096 -1.3573 1.3901 -0.5295 0.6381 -0.9765 0.9034 -1.0155 -0.955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000122C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.3115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261384516954889962 11401426 45 18261108544168700448 11769659 78 18343297080898964526 12897270 3 18113892810100211585 12932764 1 18129942398421179801 13296908 3 18272646865855018816 13705890 14 18413110567662841916 14128692 85 18413105086931163880 14325111 11 18334858341877395608 14350558 41 17846508019360388094 14993402 34 18340764832357962548 15775835 57 18114184090265680637 16945 1 18192704776865727280 18186145 218 17822006519231717868 19422 9 18339651138974775003 20279233 1 16558747897242936212 20645476 183 18335698308810900519 21119208 17 18409448051016869012 221490 88 18189907585215122778 23402539 116 18187364295146418526 23402655 69 17968375637135166980 23552423 10 18334007328483041545 23559900 14 18059850637565188690 23598291 2 17897714375751496299 25 1 17604147012944682904 2871803 45 18115581685994406787 305870 269 9583527511909979340 3312278 4 18411419475254675705 465052 167 18127419071545766039 528716 315 18408044004632736718 58051976 100 18334858299096398037 7364860 26 18128814329788266712 93112 12 18335417954556845061 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 252.68 6.6 1.6 0.88 1.72 0.03 0.03 -1.39 -1.18 -0.62 -0.13 -0.02 -0.11 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 511.893 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 11 9 4 8 6 10 7 1 5 3 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.66 11 -0.15 12 -0.15 13 0.18 17 0.15 18 0.15 19 0.36 2 -0.65 20 0.36 21 0.15 22 0.15 23 0.5 3 -0.57 4 -0.99 5 0.14 6 0.33 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 6 7 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 1