655269 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 12 12 12 13 13 15 15 16 16 17 18 18 18 19 20 20 21 21 22 19 22 7 11 9 14 8 9 10 14 18 32 9 12 23 11 13 14 24 25 15 26 27 28 16 29 17 30 17 31 33 19 34 35 20 21 36 22 37 38 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 7 2 9 12 23 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 26 27 28 29 30 31 32 33 34 35 36 37 38 -4.2353 3.7642 2.8076 -0.6069 1.518 -1.9308 3.5208 1.4724 2.6141 0.4428 2.6098 4.8763 0.3495 -0.7308 2.6396 0.3703 1.5147 -3.2065 -3.8636 -4.2173 -4.8185 -4.8905 3.0332 0.1727 0.7737 5.3988 5.5174 4.7749 -0.5642 3.5342 -0.5075 -1.9283 1.531 -3.0574 -3.8387 -4.0623 -5.1796 -5.2965 0.3319 -0.6754 2.6649 1.7636 0.7463 1.688 0.6448 -0.6693 1.4659 1.4357 -1.3366 1.3184 -1.4311 1.6306 -2.7299 -2.8241 -3.473 1.9164 0.6166 -0.407 -1.4737 -1.203 0.5927 0.8863 2.4319 1.4066 0.7218 2.3206 -0.9795 -3.2396 -3.4024 1.5631 -4.5557 2.571 2.4507 -0.4096 -2.3929 -1.8332 -1.6596 -0.409 0.2482 -0.9173 0.5315 0.9915 -0.8653 0.3808 0.0502 1.2339 -0.0882 -1.0476 0.7342 0.2976 -0.1844 0.618 0.162 0.3517 -0.025 0.8009 0.0723 -1.2764 -1.849 2.1418 1.5484 -0.0882 -1.7056 -1.4756 1.1064 -0.5316 0.8922 1.9998 0.0813 -0.5142 1.0697 1.8722 0.5148 -2.0551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009FFA500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.555 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17189211391184371912 10616163 171 18270963436702353311 108634 29 18267597964469302950 11387372 6 11737433244372679988 12553582 1 17833547903920814971 12596599 1 17772202907195529883 12788726 201 17416127171038490857 13224815 77 18409164394544788635 13402501 40 18117005588234180915 14617045 38 18410580617446320843 14787075 74 18059015110974396424 14931854 50 18411979178698417287 15537594 2 18201726163093837671 173720 79 18041549352214656760 20291156 8 18271801281816453883 21054139 6 18412824707413655076 21634736 98 18267869367552493171 221490 88 18265060145292109210 22393880 68 18340211773772369820 23379529 103 17626957373911969182 235170 7 17822001013336670591 23559900 14 18195516009191697329 23598288 3 17702104673407806745 238 59 18408888438231911954 2871803 45 18411976983964626165 3737641 26 18341062852044744931 4280585 95 17619913855448905302 46194498 28 17604146043168375845 484989 97 18264502848053966298 59682541 52 18123717960977026837 602551 16 15697990864447093517 6913067 236 18187631514567985268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.03 9.91 3.42 1.17 7.28 1.97 -0.25 -0.27 -3.66 -2.23 0.43 0.72 -0.21 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.182 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 51 54 55 48 13 18 57 40 36 52 16 38 59 24 41 47 58 45 37 7 21 53 25 35 11 56 20 31 42 32 49 2 15 43 12 8 46 61 22 17 19 50 29 34 4 60 3 44 30 26 9 10 33 6 23 5 27 28 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.36 11 0.08 13 -0.15 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.11 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.48 6 -0.73 7 0.34 8 0.12 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 19 20 21 22 rings 6 2 5 7 8 9 11 rings 6 8 11 13 15 16 17 rings 22 1 0 1 0 0 0 0 1 2