PC-Compounds ::= { { id { id cid 3082052 }, 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, 24, 25, 26 }, element { p, o, o, o, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 5, 6, 7, 8, 11, 13, 10, 23, 12, 24, 14, 25, 26, 13, 21, 22, 11, 12, 15, 14, 16, 13, 17, 18, 19, 20 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 11, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 12, below 18, 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, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -32387, 10, -4 }, { 9707, 10, -4 }, { 19074, 10, -4 }, { 34988, 10, -4 }, { -16805, 10, -4 }, { -32284, 10, -4 }, { -35134, 10, -4 }, { -4181, 10, -3 }, { 24477, 10, -4 }, { 1763, 10, -3 }, { 6509, 10, -4 }, { 29674, 10, -4 }, { 23619, 10, -4 }, { -7258, 10, -4 }, { 15685, 10, -4 }, { 641, 10, -3 }, { 37856, 10, -4 }, { 28278, 10, -4 }, { -7608, 10, -4 }, { -9659, 10, -4 }, { 19762, 10, -4 }, { 19506, 10, -4 }, { 26868, 10, -4 }, { 37659, 10, -4 }, { -4083, 10, -3 }, { -44281, 10, -4 } }, y { { -936, 10, -4 }, { -10399, 10, -4 }, { 22715, 10, -4 }, { 6835, 10, -4 }, { -858, 10, -4 }, { -8378, 10, -4 }, { 14529, 10, -4 }, { -671, 10, -3 }, { -21781, 10, -4 }, { 8717, 10, -4 }, { 3411, 10, -4 }, { 1006, 10, -4 }, { -12582, 10, -4 }, { 4433, 10, -4 }, { 6169, 10, -4 }, { 8464, 10, -4 }, { 576, 10, -4 }, { -17033, 10, -4 }, { -1411, 10, -4 }, { 14872, 10, -4 }, { -17917, 10, -4 }, { -30365, 10, -4 }, { 25256, 10, -4 }, { 15925, 10, -4 }, { -10254, 10, -4 }, { 17326, 10, -4 } }, z { { 1219, 10, -4 }, { 5324, 10, -4 }, { -4886, 10, -4 }, { 10927, 10, -4 }, { 5618, 10, -4 }, { -13139, 10, -4 }, { -2629, 10, -4 }, { 11372, 10, -4 }, { -8701, 10, -4 }, { -5975, 10, -4 }, { 2914, 10, -4 }, { -953, 10, -4 }, { 2322, 10, -4 }, { -3414, 10, -4 }, { -16467, 10, -4 }, { 12656, 10, -4 }, { -8214, 10, -4 }, { 11176, 10, -4 }, { -12667, 10, -4 }, { -565, 10, -3 }, { -16865, 10, -4 }, { -637, 10, -3 }, { -10117, 10, -4 }, { 874, 10, -3 }, { -17573, 10, -4 }, { -48, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002F074400000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -37569, 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 { 60944, 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 { "10922523 26 18339360751935767557", "10980938 120 18341612641848800732", "12932764 1 17988924491962254305", "13296908 3 18334580105501023075", "14144814 61 18409167692868753425", "14251717 144 18408879663587436703", "14252887 29 18410579461540910338", "14325111 11 18335140886458965217", "15477762 27 18410296904116396326", "16945 1 18408889568066701884", "18186145 218 17676207940214725531", "190213 19 18408886226656005105", "20201158 50 18186800279176061498", "20279233 1 17385715898883691807", "20339313 130 18339932510703465454", "20645477 70 18199461087177798135", "20871998 22 18196655086533366718", "23402655 69 18410572855823297205", "23557571 272 16153698839252427863", "2748010 2 18192420871370082980", "3248919 1 18259701216076087225", "581208 293 18411415133280070606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2459, 10, -1 }, { 711, 10, -2 }, { 169, 10, -2 }, { 97, 10, -2 }, { 586, 10, -2 }, { 8, 10, -2 }, { 3, 10, -2 }, { -48, 10, -2 }, { -7, 10, -1 }, { -115, 10, -2 }, { 39, 10, -2 }, { 23, 10, -2 }, { -16, 10, -2 }, { 27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 477297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1501, 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 { 7, 24, 23, 16, 11, 3, 15, 6, 18, 20, 4, 14, 8, 17, 12, 21, 22, 9, 13, 19, 10, 5, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.51", "10 0.28", "11 0.28", "12 0.28", "13 0.55", "14 0.28", "2 -0.56", "21 0.36", "22 0.36", "23 0.4", "24 0.4", "25 0.5", "26 0.5", "3 -0.68", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.99" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "4 1 6 7 8 anion", "5 2 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }