20461102 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 8 8 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 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 14 43 16 44 4 8 9 10 6 19 20 7 11 12 13 7 21 22 23 24 14 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 40 18 18 41 42 1 1 1 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 1 1 1 1 1 1 1 1 1 2 1 1 2 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 -1.2037 -3.4357 -0.7763 0.6718 3.8468 1.504 2.8864 -1.5833 -0.6913 -1.4863 4.1022 3.287 5.1912 -1.7496 -2.1496 -2.8823 -2.4824 -3.0487 0.6703 1.2073 0.9838 1.6182 2.7491 3.3683 -1.6816 -0.2242 -0.0911 -1.4744 -2.535 -1.0013 3.2027 4.4411 4.8752 2.3696 4.0087 3.0588 5.6404 5.9099 5.0607 -2.0473 -2.6199 -3.6185 -1.4219 -3.2226 0.9622 -2.284 1.7051 1.6728 -0.6827 0.4378 0.482 0.4689 1.8862 2.9686 -0.7448 -2.0338 -0.4338 0.1679 -0.355 -1.4797 -0.9569 -1.7807 1.7692 2.5658 -0.4745 0.4065 0.5074 1.4321 2.0411 1.0311 2.7682 3.041 3.0018 3.879 -1.0328 0.2239 -1.4847 -2.3026 -2.8411 -2.0118 0.5127 -1.2324 -0.3899 -0.1587 -1.2032 -2.6555 0.5969 -1.9299 -2.2577 1.5992 0.4941 -0.0902 -0.01 0.2954 -0.3715 0.0572 2.0288 -0.054 1.5049 -0.4851 -0.722 -1.2947 1.0298 0.6507 -1.6738 -0.7012 -1.1804 0.2633 -0.0104 1.3823 -1.4609 -0.1029 2.4741 2.5284 2.2841 -1.1449 0.2658 0.319 2.0588 1.8886 1.7431 0.0488 -0.3153 -1.5564 -0.4004 -0.5059 -1.8092 2.0912 -2.7233 -1.0025 -3.1321 2.4796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0138362E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.5347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18272370892894782166 11357001 24 18059021587721561009 11370993 144 15195296304771084318 11552529 35 14547868746920707772 11578080 2 17058904806475273177 11640471 11 8502385373275028092 11725454 13 13038088511441868163 12202030 40 18045207491413157603 12363563 72 18340480166246905174 12553582 1 18271529800838354942 12633257 1 15482680078080430170 12714826 92 18260824912548649559 12788726 201 18268136566268830737 12824470 246 18187650231744901875 13224815 77 18343575231929697178 13275264 69 17632863013962072320 14863182 85 15881820747800597659 15375462 189 17915750983457984864 15534591 1 13985214432977769237 16945 1 17690278635566277425 18186145 218 11963674366272743680 18927931 339 18200871782545792118 20291156 8 18343304798891891870 20671657 53 17749103430716535628 20775530 9 17756431817250130466 21475661 188 12749868073449288803 21731516 1 18272092746301610652 23419403 2 13826132795920392205 23526113 38 18045757221536616669 23559900 14 18341600530363396792 23598288 3 17988936551888147236 23728640 28 17630317532964122703 27216 239 10519979387479663487 2838139 119 10913154335110323355 4921388 177 18115029597801942662 5262128 65 16733267949170803972 84936 31 17395580949083981357 90316 7 17203335524038367849 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 358.69 7.9 2.62 1.72 10.68 0.83 0.02 -5.27 0.38 -1.96 0.42 -1 -0.09 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 723.59 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 43 22 33 27 18 13 10 21 36 44 6 23 35 31 38 41 9 14 3 28 34 40 5 19 20 29 37 45 42 16 39 24 26 7 32 2 12 30 11 25 8 15 17 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 2 -0.53 3 0.14 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 3 3 9 10 hydrophobe 4 5 11 12 13 hydrophobe 5 3 4 5 6 7 hydrophobe 6 8 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 7