17967774 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 25 25 25 13 25 7 8 11 9 10 12 12 15 12 18 18 42 43 9 26 27 10 28 29 30 31 32 33 13 14 17 19 34 16 21 18 22 20 35 20 36 37 23 38 24 39 24 40 41 44 45 46 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3.9673 2.4365 -0.4366 -2.4562 -2.393 -4.3815 1.6772 1.6911 0.3484 0.2829 3.8265 -1.8265 4.5759 4.469 -3.7986 -4.5058 5.9677 -3.7373 5.8608 6.6101 -4.5336 -5.9094 -5.9296 -6.6185 4.8133 1.4889 2.238 1.6037 2.1816 0.5298 -0.183 0.3364 -0.2306 3.9164 6.6157 6.3613 7.6939 -4.0181 -6.4795 -6.4754 -7.7025 -5.2653 -3.7679 4.1625 5.4629 5.3747 -1.6311 0.3314 0.3307 -0.7519 1.4055 2.4798 1.58 -0.9175 1.4534 -0.7917 0.3318 0.3299 -0.6509 1.3262 -0.7592 0.3093 -0.639 1.3658 1.338 0.3553 -1.8351 0.2907 -1.861 -0.7971 -2.5931 1.834 2.4064 -1.1679 -1.745 1.3031 2.4054 -0.6408 -1.744 2.0969 -1.368 2.1097 0.3649 -2.6803 1.0997 -2.7144 -0.8164 2.7879 3.2042 -3.2949 -2.1318 -3.1781 1.0787 -0.2122 -0.0422 -0.4606 0.611 1.2651 -0.2796 -0.0561 0.4705 -0.6441 -0.2935 0.041 0.3533 -1.0312 -0.3839 0.1911 0.2625 0.6718 -1.1221 -0.4752 -0.8762 0.266 -0.8054 -0.2337 1.705 -1.3302 0.1744 1.0083 -0.5835 1.5418 0.3532 -1.7294 -0.4655 -1.5613 0.7366 -1.6995 -0.5476 -1.3283 0.7132 -1.1975 -0.1761 0.8797 1.6201 2.237 2.4567 0.9686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01122A9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.9941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17203600519726489634 10299344 5 18410014342328272031 10411042 1 17914330437202283055 10595046 47 18408605868255000140 10912923 1 18409450262961917384 11059845 2 17337586753241940480 11315181 36 18342461465321504433 11524674 6 15554450725748614303 11719270 70 18202280277667087599 11963148 33 18131063865870033430 12107183 9 17686899423832515760 12166972 35 18409732901717295596 12236239 1 18411420605289984316 12516196 113 17775005704179596976 12596602 18 18131068234425649016 13288520 33 18202566207320767141 13533116 47 18259980462234017858 14251764 18 18411139147023592436 14347332 77 18409160005062286613 14856354 85 18201162147957125855 15183329 4 18413108368454905199 15250474 111 18409439289310680066 15348495 7 14045733872015633686 15419008 47 15913330182556051344 1577012 14 18410577258075059137 15927050 60 17339271642836979332 17492 89 18118678813055967594 17844677 252 17917434258445573504 17857418 61 18409727361340631443 18681886 176 18131067190184268576 18927931 339 17846498162821699247 19377110 9 18412269415186644515 20511986 3 18336535084256286468 21033648 29 16226318317569940909 21065198 48 18409449159039219146 21150785 3 18339083786912328476 21236236 1 18343867710501941317 21267235 1 18200317744812845367 21344244 78 18262781992724952896 220451 1 18410014338112367475 22061861 79 16660641834533200098 2297311 6 17489597774587389153 2303208 19 16056885731987513588 23035841 295 18273498991909380455 23081809 10 18335143081108294568 23402539 116 18342173384637353661 23522609 53 18194711265417998857 23559900 14 18128528452871010961 23569914 152 15798711446832592255 3004659 81 18343304794613002292 32027 91 17483974674238268303 335352 9 18273494581880197037 34797466 226 16845298280321710428 350125 39 18343584057977038937 3633792 109 17749098981626380087 397830 11 15194704861424703982 4015057 19 17749679578936263121 4073 2 17895480352802278498 4098825 35 17749661905794121717 4214541 1 18344148081725012321 4325135 7 18411420617721186415 4340502 62 16877661279940723658 439807 62 18262518221434968355 5104073 3 18059576949116220955 531348 171 18041831802117113069 559249 180 18413386523838575399 59755656 215 17203618085420258647 59755656 520 17676767660865021715 67856867 119 18340769355169943989 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.71 18.64 2.14 1.07 0.15 0.31 0.16 3.57 -1.34 -0.01 0.6 -0.52 0.17 -3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1061.232 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 30 21 22 23 6 17 31 18 16 15 8 20 29 32 11 5 28 4 12 13 24 33 19 10 27 34 9 26 2 3 25 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.31 17 -0.15 18 0.41 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.62 6 -0.9 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 cation 1 6 donor 4 3 4 5 12 cation 6 11 13 14 17 19 20 rings 6 15 16 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 18 rings 25 0 0 0 0 0 0 0 1 3