101709 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 25 12 4 5 11 6 8 13 7 9 14 7 15 16 17 18 10 19 20 10 12 21 22 23 24 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 3 6 8 13 3 1 5 3 7 9 14 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 24 25 -2.4139 -3.1907 1.3562 1.8778 0.2129 1.8411 0.7839 0.8935 -0.8736 -0.5591 2.3526 -2.2809 2.8854 -0.1588 2.8116 1.5959 0.0306 1.2603 1.0753 1.0758 -1.316 1.905 3.1636 2.7984 -3.3483 1.4094 -0.5243 0.2178 -0.744 0.8245 0.0273 1.1184 -1.9463 -0.2231 -1.5237 1.1939 0.1702 -1.1072 1.7192 0.4944 -0.616 1.099 2.1057 -2.5733 -2.5664 -2.2964 1.901 0.6869 1.7686 1.7081 0.4296 -0.5127 -0.9323 0.0607 -0.2053 1.3919 1.1867 0.0661 -0.0761 0.0447 -1.3626 -0.0909 -0.1712 -0.7164 1.5965 2.2434 1.9821 1.2122 0.9465 -0.8206 0.1317 -2.0696 -1.8968 -0.5446 0.4358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018D4D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12326174 3 17167861933199284330 12423570 1 15452457668760376774 12716758 59 18195825182808249004 12932764 1 17917992776461652175 13024252 1 10659644646366870492 14128692 85 18196379108703253942 15219459 52 18259704488762298862 15775835 57 18272935986089755305 16945 1 18343022245598854098 19837323 101 17755888624430067814 20653085 51 17535217706140729804 20653091 64 18114458981062905363 21040471 1 18411697724726868554 21922407 69 16154817136534289443 230 275 18130775793933201113 23419403 2 14882471180260644698 23552423 10 18263648368299049471 23559900 14 18131358488858772942 241688 4 17325209528935670986 2748010 2 17542496137576407502 29004967 10 15357971244385629024 430814 3 17460318978040105988 4369600 1 18201450189500838628 5084963 1 18260818276913893399 528886 8 18260838123989306516 68250623 7 17314240045223128778 8030462 33 18343017779318039637 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 3.53 1.64 1.15 2.38 0.47 0.12 -0.66 -0.54 -0.23 -0.02 -0.76 -0.36 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 486.811 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 -0.29 11 0.27 12 0.71 2 -0.57 21 0.15 25 0.5 3 -0.81 4 0.27 5 0.41 8 0.14 9 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 12 anion 8 3 4 5 6 7 8 9 10 rings 12 2 0 2 0 0 0 0 1 1