PC-Compounds ::= { { id { id cid 66563699 }, atoms { aid { 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 7, 9, 8, 14, 37, 5, 7, 8, 9, 15, 8, 12, 13, 17, 16, 13, 14, 20, 12, 14, 21, 22, 23, 18, 24, 19, 25, 26, 27, 28, 19, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 36357, 10, -4 }, { 1116, 10, -4 }, { -47431, 10, -4 }, { 14592, 10, -4 }, { 18078, 10, -4 }, { -11232, 10, -4 }, { 26012, 10, -4 }, { 1879, 10, -4 }, { 31554, 10, -4 }, { -26703, 10, -4 }, { -3223, 10, -3 }, { -20075, 10, -4 }, { -14546, 10, -4 }, { -35543, 10, -4 }, { 11342, 10, -4 }, { 38912, 10, -4 }, { 2906, 10, -3 }, { 1848, 10, -3 }, { 32018, 10, -4 }, { -30075, 10, -4 }, { -41564, 10, -4 }, { -1743, 10, -3 }, { -7647, 10, -4 }, { 864, 10, -4 }, { 49408, 10, -4 }, { 21567, 10, -4 }, { 38841, 10, -4 }, { 29172, 10, -4 }, { 13396, 10, -4 }, { 37298, 10, -4 }, { -22102, 10, -4 }, { -31409, 10, -4 }, { -39175, 10, -4 }, { -37546, 10, -4 }, { -5112, 10, -3 }, { -43341, 10, -4 }, { -48443, 10, -4 } }, y { { -729, 10, -3 }, { -27672, 10, -4 }, { 10978, 10, -4 }, { -9518, 10, -4 }, { 4169, 10, -4 }, { -8652, 10, -4 }, { -16019, 10, -4 }, { -15773, 10, -4 }, { 5013, 10, -4 }, { 3102, 10, -4 }, { -629, 10, -4 }, { -7221, 10, -4 }, { -349, 10, -3 }, { 4534, 10, -4 }, { 15922, 10, -4 }, { 16849, 10, -4 }, { -30052, 10, -4 }, { 27983, 10, -4 }, { 28411, 10, -4 }, { 8548, 10, -4 }, { 807, 10, -4 }, { -11244, 10, -4 }, { -466, 10, -3 }, { 15902, 10, -4 }, { 17103, 10, -4 }, { -34204, 10, -4 }, { -31027, 10, -4 }, { -36108, 10, -4 }, { 3714, 10, -3 }, { 37911, 10, -4 }, { 6592, 10, -4 }, { 19408, 10, -4 }, { 3865, 10, -4 }, { -3779, 10, -4 }, { -4068, 10, -4 }, { 11394, 10, -4 }, { 14049, 10, -4 } }, z { { -4328, 10, -4 }, { 6917, 10, -4 }, { -4274, 10, -4 }, { 925, 10, -4 }, { 2375, 10, -4 }, { 1188, 10, -4 }, { -3147, 10, -4 }, { 3157, 10, -4 }, { -971, 10, -4 }, { -13173, 10, -4 }, { 10048, 10, -4 }, { 11881, 10, -4 }, { -11339, 10, -4 }, { -2479, 10, -4 }, { 6137, 10, -4 }, { -841, 10, -4 }, { -6331, 10, -4 }, { 6365, 10, -4 }, { 2936, 10, -4 }, { -26662, 10, -4 }, { 21615, 10, -4 }, { 21633, 10, -4 }, { -19663, 10, -4 }, { 8943, 10, -4 }, { -3514, 10, -4 }, { -13144, 10, -4 }, { -1115, 10, -3 }, { 2783, 10, -4 }, { 9278, 10, -4 }, { 321, 10, -3 }, { -33919, 10, -4 }, { -2622, 10, -3 }, { -30557, 10, -4 }, { 30715, 10, -4 }, { 1942, 10, -3 }, { 23775, 10, -4 }, { -13413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F7AE7300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554641, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30549, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18118429425136028788", "10366900 7 17895474722558998031", "10906281 52 18341909480709428330", "11471102 20 18413109459413476024", "11640471 11 17417813988566358932", "12236239 1 17417809513437244279", "12553582 1 18127136277739723998", "12730499 353 18409732902038509715", "13009979 54 17203324455696941590", "13134695 92 18268703918753433190", "13140716 1 18267867366740889538", "13464514 151 18341335586778559580", "14866123 147 15451973625883672299", "15295992 7 18114175273103977777", "15342168 16 18265624349729415045", "16752209 62 15482669083280306349", "16945 1 18413670219049789802", "1813 80 17557156012499872030", "18186145 218 18341336655893074350", "18219364 16 18334290993898406361", "19049666 15 17896592895397526101", "19784866 34 18200315566821555176", "20645477 70 18411693257950318502", "21033648 29 18113609101635447549", "21041028 32 18125733279110619512", "21486144 27 18409449219152982495", "21524375 3 18120648300015363426", "21639500 275 18341604932224274926", "22122407 14 18128274298339714857", "221357 26 18266734684648358277", "22907989 373 17326604203679902332", "23175994 123 18193562164186928942", "23536364 44 17615410260221555854", "23557571 272 17385735698851575691", "23559900 14 16806167636204178291", "23598291 2 17632578214780732207", "238 59 18121465103530559701", "25 1 18411416250129823124", "2748010 2 18113614586186943022", "3082319 5 17132111376867341573", "350125 39 17907023129192361970", "3524813 1 18114176393737079492", "474 4 18271805773851131216", "5969126 39 17767403475445103142", "6049 1 17968102984189768951", "633830 44 18130802152026092735", "6438718 38 17339559293733854321", "7615 1 17489295387182519895", "77492 1 17417809522021904103", "7808743 9 17606132911934557372", "9981440 41 16982058980863100416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 806, 10, -2 }, { 288, 10, -2 }, { 157, 10, -2 }, { 354, 10, -2 }, { 3, 10, -1 }, { -5, 10, -1 }, { -283, 10, -2 }, { -3, 10, -2 }, { -4, 10, 0 }, { 2, 10, -1 }, { 257, 10, -2 }, { -27, 10, -2 }, { 108, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 918429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 11, 9, 13, 1, 4, 12, 10, 14, 6, 5, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.28", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.14", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.53", "30 0.15", "37 0.45", "4 -0.09", "6 0.09", "7 -0.04", "8 0.57", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "5 1 4 5 7 9 rings", "6 5 9 15 16 18 19 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }