91754 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 47 48 49 17 16 8 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 1 1 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1 1 1 2 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 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 45 46 47 48 49 1.8999 0.0905 4.6041 4.4085 3.6533 -6.4572 5.7821 -4.9691 -7.1033 -6.9535 -7.1148 6.0472 6.0031 6.7291 -4.2936 -4.2529 -2.1982 -2.9018 -2.8612 3.9225 -0.6976 1.7468 2.4927 2.4234 -8.196 -6.8742 -6.7593 -6.6699 -8.0455 -6.5266 -8.2088 -6.835 -6.806 6.0241 5.3086 7.038 5.3596 5.8449 7.0368 7.7669 6.4853 6.7078 -4.826 -4.7268 -2.3855 -2.3126 -0.3501 -0.3808 1.8123 2.78 0.1405 1.9397 -0.3371 -1.4156 -0.1304 -0.65 -0.1179 -1.5373 0.7513 0.4221 -0.2183 -2.1598 0.1025 1.0856 -1.3099 -0.095 1.0971 -1.2984 0.9665 -0.0823 0.1074 1.1559 -1.1967 -1.4646 -2.2229 -1.9903 1.8022 0.72 0.4032 0.387 1.4643 -0.1667 0.8656 -0.655 -0.5545 -2.7404 -2.5122 -2.4193 -0.2112 -0.102 1.1874 2.0282 -2.2725 2.0402 -2.2322 -1.0203 0.7185 -2.0675 0.3243 1.1988 -0.3352 0.0271 0.3883 -0.0307 -0.323 -0.1289 0.1972 1.157 -1.3333 -1.77 -0.1833 0.6189 -0.3307 -0.0194 -0.3125 -0.4231 -0.1115 -0.0101 -0.4118 0.7282 0.3734 0.7102 0.2588 -0.627 1.1343 1.0331 1.2479 2.105 -1.2736 -1.5226 -2.2051 -1.9131 -2.4527 -2.0981 -0.8557 0.8433 -0.4437 0.455 1.6682 0.4837 -0.4195 0.1378 -0.5793 -0.0238 -0.8618 -1.0909 1.0018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001666A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.6692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18413392034018093003 10968037 39 17967814947173053235 11315181 36 18342739629168268569 11524674 6 16773797017861497751 11796584 16 17704072927996516590 12166972 35 18335424577460173757 12236239 1 17989207044574823425 12516196 113 17846494833642055800 12730499 353 17748829605224467514 13533116 47 10809611619809377372 13668630 136 17775290464653334423 13685833 64 18343582932389314506 13782708 43 17202761643963104823 13914758 101 13254806707310837483 14170010 4 18412539934118754680 14251752 14 17489309655391081153 14251764 18 17917711309610892769 14251764 46 18060699490211048159 14341114 176 18409731781110100133 14617045 38 18335141977154266339 14933364 13 18334013895878362197 15183329 4 18412548695213397040 15475509 35 14692301574120074790 17093844 174 11240002257564717655 17844677 252 18410860957834571897 18608769 82 17531256092847622579 20567600 234 10735869578257685434 21150785 3 16370725946428231407 21267235 1 18411985745307487416 21315759 40 16732699437535323288 221357 26 18407757028024790836 22224240 67 9079110043129711236 2297311 6 18411139126187267325 23035841 295 18186519908427965027 23198884 109 18131634483003494369 23522609 53 18128000631339474937 23536379 177 18413671305138361289 23559900 14 18339354271020099969 249057 3 18411418440162341063 29717793 49 17846503634145985620 3004659 81 18409446981886445544 34797466 226 17132115758620440680 3545911 37 18333729126392677697 4073 2 18041282187504779530 4325135 7 17603304847214964366 46194498 28 18040716970172480012 465052 167 18202284718667896542 59755656 215 18260264131612001247 59755656 520 16660359303421972107 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 483.8 21.87 1.91 1.06 10.98 0.5 0.15 -4.48 2.83 -1.52 -0.1 -0.11 0.05 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 988.232 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 286 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 9 2 11 7 3 4 10 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.14 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.33 20 0.62 21 0.37 22 0.12 23 0.15 24 0.38 3 -0.57 4 -0.3 43 0.15 44 0.15 45 0.15 46 0.15 49 0.06 5 -0.51 6 0.14 7 0.3 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 3 acceptor 1 5 acceptor 4 6 9 10 11 hydrophobe 4 7 12 13 14 hydrophobe 6 4 5 20 22 23 24 rings 6 8 15 16 17 18 19 rings 24 0 0 0 0 0 0 0 1 1