PC-Compounds ::= { { id { id cid 65275 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 12, 12, 12 }, aid2 { 9, 12, 7, 10, 13, 8, 10, 8, 11, 9, 11, 11, 18, 19, 8, 9, 14, 15, 16, 17 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 1511, 10, -3 }, { -15654, 10, -4 }, { -25636, 10, -4 }, { -5315, 10, -4 }, { 15181, 10, -4 }, { 15751, 10, -4 }, { -556, 10, -3 }, { -1201, 10, -3 }, { 8229, 10, -4 }, { -27487, 10, -4 }, { 8082, 10, -4 }, { 29308, 10, -4 }, { -14616, 10, -4 }, { -37039, 10, -4 }, { 33302, 10, -4 }, { 32921, 10, -4 }, { 32924, 10, -4 }, { 11049, 10, -4 }, { 25839, 10, -4 } }, y { { -19106, 10, -4 }, { -15696, 10, -4 }, { 4234, 10, -4 }, { 17579, 10, -4 }, { 4347, 10, -4 }, { 2776, 10, -3 }, { -6495, 10, -4 }, { 58, 10, -2 }, { -7248, 10, -4 }, { -8794, 10, -4 }, { 15882, 10, -4 }, { -18262, 10, -4 }, { -25758, 10, -4 }, { -1385, 10, -3 }, { -28446, 10, -4 }, { -13201, 10, -4 }, { -13193, 10, -4 }, { 36706, 10, -4 }, { 27155, 10, -4 } }, z { { -3, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 9012, 10, -4 }, { -9009, 10, -4 }, { -6, 10, -4 }, { -9, 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 "0000FEFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 300804, 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 { 30578, 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 { "1 1 18122625221531630180", "13380535 76 17975406133700383603", "16945 1 18338516442811483749", "17990270 104 18409443721626622083", "193761 8 18410573972351425989", "20645476 183 17103411027138697036", "20645477 70 18266167513206724199", "20871998 184 17912639112211618438", "21040471 1 17618223252861480996", "23552423 10 18337675333611896199", "23559900 14 17836639731146232550", "241688 4 18194118512622213536", "2748010 2 18195238927903337108", "7364860 26 18341894146890230512", "81228 2 17907303143785201010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21618, 10, -2 }, { 358, 10, -2 }, { 255, 10, -2 }, { 57, 10, -2 }, { 1, 10, -1 }, { 129, 10, -2 }, { 0, 10, 0 }, { -185, 10, -2 }, { 0, 10, 0 }, { -153, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 470725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.04", "11 0.72", "12 0.28", "13 0.27", "14 0.15", "18 0.4", "19 0.4", "2 0.03", "3 -0.57", "4 -0.57", "5 -0.62", "6 -0.9", "7 -0.15", "8 0.48", "9 0.39" } }, { 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 { 1, 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 2 donor", "1 6 donor", "3 2 3 10 cation", "4 4 5 6 11 cation", "5 2 3 7 8 10 rings", "6 4 5 7 8 9 11 rings" } } }, count { heavy-atom 12, 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 9 } } }