PC-Compounds ::= { { id { id cid 587 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { p, o, o, o, o, o, n, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 3, 4, 6, 8, 13, 23, 21, 22, 13, 10, 11, 12, 11, 11, 19, 20, 13, 14, 15, 16, 17, 18 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 1, right 11, rtop 7, rbottom 9, parity any, type planar } }, 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, 20, 21, 22, 23 }, conformers { { x { { 24197, 10, -4 }, { -32859, 10, -4 }, { 33269, 10, -4 }, { 27777, 10, -4 }, { -25087, 10, -4 }, { 28177, 10, -4 }, { -11216, 10, -4 }, { 8758, 10, -4 }, { 8215, 10, -4 }, { -18898, 10, -4 }, { 2275, 10, -4 }, { -18805, 10, -4 }, { -25803, 10, -4 }, { -12451, 10, -4 }, { -2656, 10, -3 }, { -14145, 10, -4 }, { -19304, 10, -4 }, { -29102, 10, -4 }, { 3239, 10, -4 }, { 17947, 10, -4 }, { 42994, 10, -4 }, { 36625, 10, -4 }, { -37245, 10, -4 } }, y { { 5169, 10, -4 }, { 19333, 10, -4 }, { -4408, 10, -4 }, { 19763, 10, -4 }, { 5838, 10, -4 }, { 4157, 10, -4 }, { -10411, 10, -4 }, { 2287, 10, -4 }, { -1983, 10, -3 }, { 904, 10, -4 }, { -888, 10, -3 }, { -22673, 10, -4 }, { 875, 10, -3 }, { 7757, 10, -4 }, { -2653, 10, -4 }, { -31103, 10, -4 }, { -24877, 10, -4 }, { -21904, 10, -4 }, { -28462, 10, -4 }, { -19591, 10, -4 }, { -445, 10, -3 }, { 23597, 10, -4 }, { 24272, 10, -4 } }, z { { -714, 10, -4 }, { 3084, 10, -4 }, { 878, 10, -3 }, { 548, 10, -3 }, { -13417, 10, -4 }, { -15207, 10, -4 }, { 4153, 10, -4 }, { 2887, 10, -4 }, { -5281, 10, -4 }, { 9316, 10, -4 }, { 635, 10, -4 }, { 1824, 10, -4 }, { -1541, 10, -4 }, { 14931, 10, -4 }, { 16309, 10, -4 }, { 7031, 10, -4 }, { -889, 10, -3 }, { 5481, 10, -4 }, { -7105, 10, -4 }, { -8125, 10, -4 }, { 7499, 10, -4 }, { 3678, 10, -4 }, { -4168, 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 "0000024B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -95081, 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 { 45774, 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 { "10149128 76 18411416189710241129", "12932764 1 18263656202387800474", "13380535 76 18411695457237590715", "15775835 57 18260271866884946640", "18186145 218 17988657306278362584", "18511873 20 18041273258473239442", "20653085 51 18060142024593305653", "20671657 1 18337392617263283250", "20711983 171 18113626706874724694", "21028194 46 18407758140194064387", "21524375 3 18261670360002757859", "23557571 272 18124882518913841348", "2748010 2 18199191856994254688", "3248919 1 17489315208593708674", "74978 22 18411702097351521218", "81228 2 18044944716666382515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22709, 10, -2 }, { 547, 10, -2 }, { 208, 10, -2 }, { 103, 10, -2 }, { 159, 10, -2 }, { 44, 10, -2 }, { 26, 10, -2 }, { -258, 10, -2 }, { 3, 10, -2 }, { -99, 10, -2 }, { -9, 10, -2 }, { 2, 10, -1 }, { -12, 10, -2 }, { 19, 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 { 423777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1429, 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, 50, 17, 49, 14, 18, 29, 32, 36, 41, 34, 20, 52, 21, 28, 26, 15, 24, 45, 8, 38, 43, 51, 44, 22, 11, 5, 4, 37, 31, 7, 46, 42, 39, 6, 12, 3, 40, 35, 2, 27, 23, 53, 13, 47, 9, 19, 30, 25, 33, 16, 48, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1.56", "10 0.43", "11 0.55", "12 0.37", "13 0.66", "19 0.4", "2 -0.65", "20 0.4", "21 0.5", "22 0.5", "23 0.5", "3 -0.77", "4 -0.77", "5 -0.57", "6 -0.7", "7 -0.79", "8 -0.77", "9 -0.85" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 2 5 13 anion", "4 1 3 4 6 anion", "4 7 8 9 11 cation" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }