21769099 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 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 7 22 8 23 9 24 11 25 6 10 15 16 7 11 12 8 13 9 14 10 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 11 12 1 1 7 1 8 6 13 2 1 8 2 7 9 14 1 1 9 3 10 8 17 2 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 -0.4633 2.2178 2.8754 -3.4477 -0.7683 -1.1772 -0.1389 1.2836 1.6237 0.5688 -2.5739 -1.217 -0.1892 1.4297 -0.7767 -1.4708 1.75 0.754 0.52 -2.5926 -2.9308 -0.4291 2.1007 3.0806 -4.333 -2.2774 -1.523 1.1602 0.7012 1.3425 0.0008 -1.0393 -0.6317 0.7877 1.7918 -0.3127 0.1009 -1.2159 -0.7359 1.3293 2.0434 0.812 2.7811 1.9012 -0.3459 -1.2727 -2.1398 -1.4652 2.0607 0.4883 -0.4299 0.4158 -0.315 -0.1408 0.3024 -0.2252 0.2046 -0.1989 0.2602 -0.1738 0.3007 -1.3176 1.2859 -1.2805 1.3323 0.0282 1.3497 0.2573 -1.2631 1.3954 -0.0855 -1.3919 1.3794 -0.0106 0.2002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C2B8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.9149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410857625203129177 12423570 1 17844799291895800886 14325111 11 18410293627240835785 15775835 57 18410578417816299997 16945 1 18338792450141923745 18185500 45 18266737063943870374 193761 8 17547010092427937713 21040471 1 18339922748100441841 23235685 24 18338794619195509684 23402655 69 18340756067231928277 23552423 10 18261394412190079658 241688 4 17258503240572869898 2748010 2 18337669694246230420 29004967 10 18259990396034378969 5084963 1 17987797389053177234 528862 383 18334008393539940002 528886 8 18411696612477999593 53812653 166 18270678791596907224 63268167 104 18412829083737565721 66348 1 18410579448360420696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 197.92 3.81 1.97 0.65 1.55 0.44 0.01 -0.79 0.01 -0.51 -0.11 -0.01 0.03 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 387.961 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 117.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 12 4 3 10 8 2 6 5 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.5 11 0.28 15 0.45 16 0.45 2 -0.68 22 0.4 23 0.4 24 0.4 25 0.4 3 -0.68 4 -0.68 5 -0.91 6 0.5 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 6 5 6 7 8 9 10 rings 11 4 4 0 0 0 0 0 1 1