PC-Compounds ::= { { id { id cid 20112 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7 }, aid2 { 3, 17, 6, 4, 5, 8, 6, 9, 10, 11, 12, 13, 7, 14, 15, 16 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 8, 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 { { -1321, 10, -3 }, { 13167, 10, -4 }, { -12559, 10, -4 }, { -192, 10, -4 }, { -25352, 10, -4 }, { 12769, 10, -4 }, { 25377, 10, -4 }, { -11828, 10, -4 }, { 463, 10, -4 }, { -825, 10, -4 }, { -34105, 10, -4 }, { -25347, 10, -4 }, { -26602, 10, -4 }, { 2651, 10, -3 }, { 34028, 10, -4 }, { 249, 10, -2 }, { -21022, 10, -4 } }, y { { -11629, 10, -4 }, { -11603, 10, -4 }, { -309, 10, -4 }, { 8027, 10, -4 }, { 7787, 10, -4 }, { 146, 10, -4 }, { 758, 10, -3 }, { -4043, 10, -4 }, { 16702, 10, -4 }, { 11528, 10, -4 }, { 1673, 10, -4 }, { 16596, 10, -4 }, { 11057, 10, -4 }, { 16247, 10, -4 }, { 1017, 10, -4 }, { 10776, 10, -4 }, { -16828, 10, -4 } }, z { { -5755, 10, -4 }, { 4304, 10, -4 }, { 2904, 10, -4 }, { -48, 10, -3 }, { 1241, 10, -4 }, { 687, 10, -4 }, { -2901, 10, -4 }, { 13183, 10, -4 }, { 6174, 10, -4 }, { -10853, 10, -4 }, { 3687, 10, -4 }, { 7731, 10, -4 }, { -914, 10, -3 }, { 3657, 10, -4 }, { -1605, 10, -4 }, { -1334, 10, -3 }, { -3205, 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 "00004E9000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 53448, 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 { 15226, 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 { "12932741 1 16558743559315307232", "14390081 3 18342457066626296320", "16714656 1 18343871017093944405", "18185500 45 18410852187373631746", "20096714 4 18410295813031049368", "21040471 1 18343299236750936065", "23552423 10 18335421235948795326", "24536 1 17458343060913138121", "29004967 10 17385731282950202464", "5460574 1 9799691489224514953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13232, 10, -2 }, { 348, 10, -2 }, { 116, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -84, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 23823, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 858, 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 "2012.02.08" }, value ivec { 2, 16, 12, 7, 1, 6, 14, 10, 15, 13, 5, 11, 8, 9, 4, 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 { "7", "1 -0.68", "17 0.4", "2 -0.57", "3 0.28", "4 0.06", "6 0.45", "7 0.06" } }, { 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", "1 1 donor", "1 2 acceptor" } } }, count { heavy-atom 7, 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 3 } } }