PC-Compounds ::= { { id { id cid 3102 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 4, 4, 5, 7, 4, 6, 8, 9, 15, 10, 16, 11, 17, 12, 18, 13, 19, 14, 20, 13, 21, 14, 22, 23, 24 }, order { double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 295, 10, -4 }, { -12788, 10, -4 }, { 1305, 10, -3 }, { -38, 10, -4 }, { -13098, 10, -4 }, { 12983, 10, -4 }, { -2471, 10, -3 }, { 24635, 10, -4 }, { -2533, 10, -3 }, { 25202, 10, -4 }, { -36942, 10, -4 }, { 36854, 10, -4 }, { -37251, 10, -4 }, { 37138, 10, -4 }, { -6303, 10, -4 }, { 6188, 10, -4 }, { -24747, 10, -4 }, { 24669, 10, -4 }, { -25653, 10, -4 }, { 25503, 10, -4 }, { -46228, 10, -4 }, { 46151, 10, -4 }, { -46774, 10, -4 }, { 4665, 10, -3 } }, y { { -23285, 10, -4 }, { -3897, 10, -4 }, { -368, 10, -3 }, { -10889, 10, -4 }, { 10048, 10, -4 }, { 10073, 10, -4 }, { -11137, 10, -4 }, { -11091, 10, -4 }, { 16754, 10, -4 }, { 16802, 10, -4 }, { -4432, 10, -4 }, { -4363, 10, -4 }, { 9513, 10, -4 }, { 9583, 10, -4 }, { 16363, 10, -4 }, { 16258, 10, -4 }, { -22005, 10, -4 }, { -21945, 10, -4 }, { 27563, 10, -4 }, { 27608, 10, -4 }, { -10067, 10, -4 }, { -998, 10, -3 }, { 14729, 10, -4 }, { 14817, 10, -4 } }, z { { -2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { -5632, 10, -4 }, { 5762, 10, -4 }, { -17, 10, -4 }, { 21, 10, -4 }, { -1109, 10, -4 }, { 1133, 10, -4 }, { -62, 10, -4 }, { 73, 10, -4 }, { -259, 10, -4 }, { 272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000C1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 937725, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10608611 8 18410571786144396621", "10967382 1 18410575063209347942", "10980938 120 18408885114212074146", "11132069 177 18410288116534206905", "11471102 20 18411133610858259756", "13380535 76 18410573989457344715", "14144814 61 18409448081102693616", "14325111 11 18410856563950743520", "14897335 6 18411978074443084278", "15196674 1 18410856563934945253", "15309172 13 18411708689947180499", "15442244 35 18194682562398505234", "15536298 74 18342739611392365164", "15775835 57 18410859858180136037", "16945 1 18194683666025654633", "17802600 8 18410567392382218849", "18186145 218 18272660021350317944", "18522853 276 18341891892101199432", "200 152 18130496492684708989", "20510252 161 18343586260946940201", "20645477 70 18342455889847481495", "21267235 1 18410583880756393447", "21501502 16 18410854364916815055", "21524375 3 18410572889940357738", "22854114 111 18335702728099808104", "2334 1 18410575119023044645", "23402539 116 18343010121011607844", "23402655 69 18343017778848911564", "23463225 33 18335419041272994700", "23559900 14 18201999924562290960", "25 1 18337953385362495814", "2748010 2 18410014338038508077", "335352 9 18050568443431857236", "4028521 119 18261101951230507533", "474 4 17096936982526115460", "5104073 3 18410573980867040841", "53812653 166 18413103957418081664", "69090 78 18343578572807774055", "7364860 26 18196935470018827903", "9709674 26 18412269462305093190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28224, 10, -2 }, { 692, 10, -2 }, { 19, 10, -1 }, { 61, 10, -2 }, { 7, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 617843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.09", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.09", "4 0.4", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 1 acceptor", "6 2 5 7 9 11 13 rings", "6 3 6 8 10 12 14 rings" } } }, count { heavy-atom 14, 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 1 } } }