PC-Compound ::= { id { id cid 229857 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 8, 19, 3, 4, 5, 4, 11, 12, 13, 14, 6, 7, 8, 15, 9, 16, 10, 10, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 { { -29876, 10, -4 }, { 18072, 10, -4 }, { 29231, 10, -4 }, { 28827, 10, -4 }, { 5077, 10, -4 }, { -6141, 10, -4 }, { 3507, 10, -4 }, { -18926, 10, -4 }, { -9278, 10, -4 }, { -20495, 10, -4 }, { 35616, 10, -4 }, { 27158, 10, -4 }, { 2621, 10, -3 }, { 34914, 10, -4 }, { -4962, 10, -4 }, { 11888, 10, -4 }, { -10507, 10, -4 }, { -304, 10, -2 }, { -37875, 10, -4 } }, y { { -12629, 10, -4 }, { -7474, 10, -4 }, { -351, 10, -4 }, { -2037, 10, -4 }, { -1818, 10, -4 }, { -10109, 10, -4 }, { 1204, 10, -3 }, { -4543, 10, -4 }, { 17607, 10, -4 }, { 9315, 10, -4 }, { -694, 10, -3 }, { 924, 10, -3 }, { 6325, 10, -4 }, { -9765, 10, -4 }, { -20918, 10, -4 }, { 1894, 10, -3 }, { 28396, 10, -4 }, { 13778, 10, -4 }, { -71, 10, -2 } }, z { { -41, 10, -4 }, { 624, 10, -4 }, { 698, 10, -3 }, { -777, 10, -3 }, { 328, 10, -4 }, { 297, 10, -4 }, { 66, 10, -4 }, { 3, 10, -4 }, { -228, 10, -4 }, { -259, 10, -4 }, { 12707, 10, -4 }, { 11443, 10, -4 }, { -14073, 10, -4 }, { -12245, 10, -4 }, { 497, 10, -4 }, { -86, 10, -4 }, { -471, 10, -4 }, { -5, 10, -2 }, { -261, 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 "000381E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 419984, 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 { 15223, 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 { "10857977 72 18341321262582514744", "11206711 2 18335414660543509829", "12716758 59 18196091045162016186", "12897270 3 18411982425440101558", "12932764 1 17676771959652082756", "13024252 1 17168151104673064737", "14128692 85 18337960098465068317", "14325111 11 18410573942565742568", "16945 1 18337671910443982793", "20645464 45 17845923061894204770", "20871998 184 18201720656481579815", "21040471 1 17978228262078925192", "23552423 10 18115592517653961938", "2748010 2 18339352084655100605", "29004967 10 16917065538532573538", "369184 2 18335134246260158096", "5084963 1 18273218590452837266", "6333449 129 18342732979551507392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 431, 10, -2 }, { 147, 10, -2 }, { 71, 10, -2 }, { 155, 10, -2 }, { 37, 10, -2 }, { -1, 10, -2 }, { -98, 10, -2 }, { -4, 10, -2 }, { -9, 10, -1 }, { 0, 10, 0 }, { 34, 10, -2 }, { 1, 10, -2 }, { 4, 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 { 409633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1116, 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 { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.53", "10 -0.15", "11 0.1", "12 0.1", "13 0.1", "14 0.1", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.44", "3 -0.03", "4 -0.03", "5 0.1", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 16, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 donor", "1 2 cation", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }