PC-Compounds ::= { { id { id cid 668 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { p, o, o, o, o, o, o, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 5, 6, 8, 8, 8, 9, 10, 10 }, aid2 { 2, 3, 4, 7, 8, 15, 16, 10, 17, 9, 9, 11, 12, 10, 13, 14 }, order { single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -22396, 10, -4 }, { -686, 10, -3 }, { -23365, 10, -4 }, { -23258, 10, -4 }, { 40899, 10, -4 }, { 18569, 10, -4 }, { -32347, 10, -4 }, { 3175, 10, -4 }, { 16956, 10, -4 }, { 28627, 10, -4 }, { 2243, 10, -4 }, { 2239, 10, -4 }, { 28167, 10, -4 }, { 28123, 10, -4 }, { -32129, 10, -4 }, { -32013, 10, -4 }, { 4152, 10, -3 } }, y { { 551, 10, -4 }, { 5196, 10, -4 }, { -9491, 10, -4 }, { -9392, 10, -4 }, { -112, 10, -3 }, { 13752, 10, -4 }, { 11785, 10, -4 }, { -4735, 10, -4 }, { 1557, 10, -4 }, { -8102, 10, -4 }, { -10887, 10, -4 }, { -10966, 10, -4 }, { -14149, 10, -4 }, { -14599, 10, -4 }, { -13091, 10, -4 }, { -12891, 10, -4 }, { 3568, 10, -4 } }, z { { 22, 10, -4 }, { -1, 10, -4 }, { 12661, 10, -4 }, { -12702, 10, -4 }, { 28, 10, -4 }, { 51, 10, -4 }, { -27, 10, -4 }, { 42, 10, -4 }, { 12, 10, -4 }, { -85, 10, -4 }, { 9036, 10, -4 }, { -8898, 10, -4 }, { -918, 10, -3 }, { 8697, 10, -4 }, { 152, 10, -2 }, { -15407, 10, -4 }, { 8526, 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 "0000029C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -270093, 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 { 35566, 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 { "11062470 55 18131067104490462480", "12932741 1 17676480704660156268", "12932764 1 18059581346456031384", "14325111 11 18410575102085645160", "14577589 140 18341333318624396783", "23402539 116 17489297543826295453", "3248919 1 18041554836165070452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17443, 10, -2 }, { 612, 10, -2 }, { 112, 10, -2 }, { 84, 10, -2 }, { 243, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { -27, 10, -2 }, { 1, 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 { 31397, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 112, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 20, 21, 10, 23, 7, 8, 22, 19, 24, 4, 15, 5, 14, 2, 6, 3, 16, 11, 9, 17, 13, 12, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1.51", "10 0.34", "15 0.5", "16 0.5", "17 0.4", "2 -0.55", "3 -0.77", "4 -0.77", "5 -0.68", "6 -0.57", "7 -0.7", "8 0.34", "9 0.45" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 1 3 4 7 anion" } } }, count { heavy-atom 10, 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 } } }