119478 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 13 13 13 12 13 12 4 5 11 6 8 14 7 9 15 7 16 17 18 19 10 20 21 10 12 22 23 24 25 26 27 28 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 1 1 1 4 3 6 8 14 1 1 5 3 9 7 15 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 26 27 28 -2.3192 -2.698 1.6381 2.2855 0.3751 2.0554 0.8265 1.5369 -0.507 0.0338 2.4568 -1.9606 -3.7233 3.3508 -0.1313 2.9157 1.8972 0.058 1.1138 1.7941 1.8646 -0.5723 1.917 3.3675 2.7572 -4.1069 -3.8745 -4.2554 0.8825 -1.25 0.2994 -0.4748 0.736 0.3713 1.2308 -1.8344 -0.4818 -1.6898 1.4086 -0.357 1.1592 -0.6618 1.5073 1.0231 -0.2425 1.1308 2.2882 -2.3513 -2.4731 -2.5807 1.9676 1.0223 2.1137 1.0888 2.1795 0.4686 0.2417 -0.5759 -0.9291 0.1501 -0.2826 1.4147 1.0964 0.2245 -0.0998 0.1316 -1.4088 -0.1826 0.2199 -0.0259 -0.873 1.6073 2.3077 1.8709 1.0563 1.1562 -0.6054 0.2598 -2.181 -1.8797 -0.6274 -0.8023 0.5824 0.8811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D2B600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12119455 92 15840968062852763776 12326174 3 17022897943721809672 12423570 1 11386364893781722466 12491281 212 17824277105264134420 12932764 1 17988927811956188839 13380535 21 18340500997270898291 14344429 50 17917426497370766304 15775835 57 18342739606960286873 16945 1 17676480623325004434 19837323 101 17610362788800537630 20511035 2 18412821365486513031 20653085 51 17462596075580715908 21040471 1 18338795740303202322 21501502 16 18334860536774514955 21524375 3 17098631372651370820 230 275 18131343133322171473 23211744 41 17200211935915242584 23552423 10 18334575720091695423 23557571 272 16629952352273551603 23559900 14 18130795568954330828 241688 4 17468478118975597210 2748010 2 18343578568633976463 276578 36 18340780247253894921 3248919 1 18114174268050111883 5084963 1 18042105682906095303 528886 8 18259993673241891396 53812653 166 18201430372310517824 549884 4 18060427918980717625 8030462 33 18341325682378272871 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 4.5 1.75 1.12 4.19 0.44 0.06 -1.27 -0.21 -0.24 -0.09 -0.79 -0.41 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 524.811 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.43 10 -0.29 11 0.27 12 0.71 13 0.28 2 -0.57 22 0.15 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 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 cation 8 3 4 5 6 7 8 9 10 rings 13 2 2 0 0 0 0 0 1 1