PC-Compounds ::= { { id { id cid 25701 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { s, o, o, o, o, o, n, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 2, 3, 4, 8, 16, 10, 17, 10, 9, 14, 15, 9, 11, 12, 10, 13 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 10, below 13, parity any, type tetrahedral } }, 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 { { -15914, 10, -4 }, { -28628, 10, -4 }, { -18218, 10, -4 }, { -12559, 10, -4 }, { 17666, 10, -4 }, { 17684, 10, -4 }, { 19033, 10, -4 }, { -388, 10, -3 }, { 9447, 10, -4 }, { 15369, 10, -4 }, { -2812, 10, -4 }, { -803, 10, -3 }, { 8204, 10, -4 }, { 20454, 10, -4 }, { 28099, 10, -4 }, { -32199, 10, -4 }, { 2137, 10, -3 } }, y { { -1557, 10, -4 }, { 5765, 10, -4 }, { -2036, 10, -4 }, { -13481, 10, -4 }, { -13458, 10, -4 }, { -8024, 10, -4 }, { 18642, 10, -4 }, { 10911, 10, -4 }, { 8229, 10, -4 }, { -4991, 10, -4 }, { 11325, 10, -4 }, { 2045, 10, -3 }, { 8169, 10, -4 }, { 18662, 10, -4 }, { 16702, 10, -4 }, { 13636, 10, -4 }, { -22022, 10, -4 } }, z { { 521, 10, -4 }, { -6603, 10, -4 }, { 14841, 10, -4 }, { -704, 10, -3 }, { 9794, 10, -4 }, { -12217, 10, -4 }, { 225, 10, -4 }, { -2915, 10, -4 }, { 3972, 10, -4 }, { -578, 10, -4 }, { -13819, 10, -4 }, { 538, 10, -4 }, { 14853, 10, -4 }, { -9869, 10, -4 }, { 4456, 10, -4 }, { -1857, 10, -4 }, { 6766, 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 "0000646500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77685, 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 { 45785, 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 { "15310529 11 17604162449099316655", "18185500 45 18199180866056886535", "20711985 344 17691699887267384308", "21040471 1 17979068611375269576", "21922407 69 16486679385329452968", "23552333 60 18200868582082649297", "23552423 10 18335134345065446525", "23552449 11 18340194228698862712", "24536 1 17632861940288618111", "29004967 10 18041005075982531232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17532, 10, -2 }, { 326, 10, -2 }, { 151, 10, -2 }, { 106, 10, -2 }, { 111, 10, -2 }, { 23, 10, -2 }, { -15, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { -73, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 }, { -26, 10, -2 }, { 5, 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 { 325398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1102, 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, 2, 8, 5, 4, 3, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1.38", "10 0.66", "14 0.36", "15 0.36", "16 0.5", "17 0.5", "2 -0.68", "3 -0.65", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.99", "8 0.11", "9 0.33" } }, { 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 { 3, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 5 6 10 anion", "4 1 2 3 4 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }