51361508 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 8 8 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 10 14 11 7 11 31 9 14 23 24 7 8 25 26 27 28 13 29 30 10 11 12 16 17 32 33 34 15 20 21 18 35 19 36 22 37 22 38 23 39 24 40 41 42 43 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 1.3653 -2.7738 -2.2114 0.4907 5.5873 -4.2484 -3.5433 -3.5256 -0.506 0.0207 -1.9313 -0.4928 -4.2826 1.5684 2.9329 -1.1589 -0.3266 -1.6587 -0.8262 3.2567 3.9347 -1.4923 4.5866 5.2344 -4.3307 -5.2699 -3.4642 -4.1256 -3.4172 -2.5172 -1.449 -5.2855 -3.7501 -4.3822 -1.2931 0.1885 -2.1761 -0.697 2.5079 3.7445 -1.8812 4.8916 6.0524 -0.9384 -0.4189 1.8034 1.0863 1.6754 2.7348 2.2798 3.8939 0.145 -1.0858 0.4721 -2.4127 4.3653 0.3895 0.8259 -3.0479 -3.0683 -4.3389 -4.3592 2.1626 -0.0866 -4.9945 2.533 0.3845 1.8921 3.0416 3.1098 1.4846 4.7325 3.5891 2.4746 4.7147 5.1934 3.5574 -2.5556 -2.5874 -4.8342 -4.8697 2.909 -1.1411 -5.9997 3.5635 -0.2865 0.0523 -0.605 -0.9605 -0.448 0.157 0.0616 -1.2119 0.7518 -0.4117 -0.1082 -0.6732 0.0684 1.9837 -0.1672 -0.0579 -0.9797 1.2882 -0.808 1.4601 -0.2621 0.2537 0.412 -0.1442 0.3487 0.7592 -0.1933 -1.922 -1.6901 0.0543 1.0536 -0.986 1.7183 2.4619 2.7157 -1.94 2.1166 -1.6244 2.41 -0.5069 0.4243 0.5457 -0.2939 0.5895 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB6E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.0253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17615968150487360374 1100329 8 17974849777038629039 12107183 9 18263348223800948266 12160290 23 18042985331068698615 12293681 160 18123158416605805023 12390115 104 18411710863079767724 12788726 201 18192695955140564739 13140716 1 17905050605078865579 138480 1 17328575125253618967 13955234 65 17833277419928919097 14363568 33 17617665349663158575 14565420 104 18196944271018916545 14790565 3 18338233735269167780 14866123 147 18334847359773088330 15042514 8 18118685658743265871 15664445 248 17408246858726046286 15842332 3 17554300559686267413 15927050 60 18409444752894293174 1813 80 17475536330696302206 20101258 96 17836648891509030628 20238998 120 17691405634942328939 20739085 24 17972609779452733964 21120745 212 17759544530399316141 21307412 95 18057062233307389862 23558518 356 17969500588560962810 23559900 14 17612857615207164972 23845131 108 18262803956744358657 23929065 36 17981297274252775384 24941158 1 17545917861207397745 283562 15 17973435804969498394 3091708 16 9628691025577741967 3178227 256 17903929859359859258 376196 1 17845643755834241652 3886686 26 17904436915004523640 394222 165 17983573005719042835 474 4 18266737974482887505 5104073 3 18261383460836359040 57634706 229 18270701808643735912 59755656 520 18410289194613235620 633830 44 18128252294335786804 77188 2 17400079063853225431 79837 15 18410012143479096401 9709674 26 18337951316006365678 9841814 1 17256251441339433139 9981440 41 18337107857095755057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 9.09 7.38 1.2 8.38 7.08 -0.36 -15.12 -1.35 -8.77 -2.56 -1.32 -0.08 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1006.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 14 8 24 12 19 7 30 20 26 9 23 32 4 33 10 6 13 21 16 27 3 25 5 11 31 17 2 15 29 22 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 0.09 11 0.72 12 0.05 14 0.43 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.16 3 -0.73 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 7 0.3 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 2 acceptor 1 3 donor 1 5 acceptor 5 1 4 9 10 14 rings 6 12 16 17 18 19 22 rings 6 5 15 20 21 23 24 rings 24 0 0 0 0 0 0 0 1 2