PC-Compounds ::= { { id { id cid 754 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { p, o, o, o, o, o, o, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 2, 5, 6, 7, 9, 8, 16, 10, 17, 18, 19, 9, 10, 11, 12, 13, 14, 15 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 11, 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, 18, 19 }, conformers { { x { { 22324, 10, -4 }, { 6989, 10, -4 }, { -18549, 10, -4 }, { -40685, 10, -4 }, { 22536, 10, -4 }, { 23325, 10, -4 }, { 32614, 10, -4 }, { -16943, 10, -4 }, { -3332, 10, -4 }, { -28278, 10, -4 }, { -17439, 10, -4 }, { -2596, 10, -4 }, { -1965, 10, -4 }, { -27458, 10, -4 }, { -28512, 10, -4 }, { -27308, 10, -4 }, { -40628, 10, -4 }, { 31078, 10, -4 }, { 32058, 10, -4 } }, y { { -337, 10, -4 }, { -4164, 10, -4 }, { -14402, 10, -4 }, { 2131, 10, -4 }, { 949, 10, -4 }, { 15019, 10, -4 }, { -9571, 10, -4 }, { -1191, 10, -4 }, { 415, 10, -3 }, { 7416, 10, -4 }, { -2055, 10, -4 }, { 4124, 10, -4 }, { 14374, 10, -4 }, { 17801, 10, -4 }, { 7224, 10, -4 }, { -17585, 10, -4 }, { 2509, 10, -4 }, { 2646, 10, -4 }, { 19483, 10, -4 } }, z { { -543, 10, -4 }, { -3902, 10, -4 }, { 2207, 10, -4 }, { -2151, 10, -4 }, { 15576, 10, -4 }, { -5512, 10, -4 }, { -638, 10, -3 }, { -3011, 10, -4 }, { 1302, 10, -4 }, { 2413, 10, -4 }, { -13924, 10, -4 }, { 12229, 10, -4 }, { -2357, 10, -4 }, { -939, 10, -4 }, { 13356, 10, -4 }, { -575, 10, -4 }, { -11867, 10, -4 }, { 20089, 10, -4 }, { -5399, 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 "000002F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -186379, 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 { 40641, 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 7781509313571241309", "12932741 1 16845293903142991119", "12932764 1 17240757397778251199", "14325111 11 18410295826227103221", "14390081 3 17561078103408585953", "20201158 50 18130231462526130782", "3248919 1 18339633533624286383" } }, { 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 }, { 607, 10, -2 }, { 111, 10, -2 }, { 87, 10, -2 }, { 23, 10, -1 }, { 1, 10, -2 }, { 28, 10, -2 }, { -15, 10, -2 }, { -34, 10, -2 }, { -2, 10, -1 }, { -1, 10, -1 }, { -58, 10, -2 }, { -5, 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 { 309841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1137, 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 "2012.02.08" }, value ivec { 1, 15, 28, 32, 13, 24, 29, 12, 11, 27, 2, 31, 21, 20, 26, 22, 30, 8, 7, 3, 18, 10, 5, 17, 4, 23, 16, 25, 9, 14, 19, 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 1.51", "10 0.28", "16 0.4", "17 0.4", "18 0.5", "19 0.5", "2 -0.55", "3 -0.68", "4 -0.68", "5 -0.77", "6 -0.77", "7 -0.7", "8 0.28", "9 0.28" } }, { 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 { "8", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 1 5 6 7 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 } } }