PC-Compounds ::= { { id { id cid 3073 }, 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, 27, 28 }, element { p, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 7, 5, 6, 8, 9, 12, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { 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, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 52, 10, -4 }, { -12744, 10, -4 }, { 1273, 10, -3 }, { -71, 10, -4 }, { -25821, 10, -4 }, { 25715, 10, -4 }, { 2, 10, -2 }, { -35738, 10, -4 }, { -289, 10, -2 }, { 2879, 10, -3 }, { 35787, 10, -4 }, { -26344, 10, -4 }, { 26128, 10, -4 }, { 376, 10, -4 }, { -8659, 10, -4 }, { 8929, 10, -4 }, { -4596, 10, -3 }, { -33173, 10, -4 }, { -35425, 10, -4 }, { -39565, 10, -4 }, { -23537, 10, -4 }, { -26104, 10, -4 }, { 39465, 10, -4 }, { 23492, 10, -4 }, { 25927, 10, -4 }, { 45939, 10, -4 }, { 33222, 10, -4 }, { 35665, 10, -4 } }, y { { -2661, 10, -4 }, { 6444, 10, -4 }, { 655, 10, -3 }, { -16239, 10, -4 }, { 2703, 10, -4 }, { 2523, 10, -4 }, { -3139, 10, -4 }, { 13069, 10, -4 }, { -11186, 10, -4 }, { -11111, 10, -4 }, { 13047, 10, -4 }, { 2604, 10, -4 }, { 191, 10, -3 }, { 6976, 10, -4 }, { -8275, 10, -4 }, { -8565, 10, -4 }, { 10664, 10, -4 }, { 22997, 10, -4 }, { 1376, 10, -3 }, { -13477, 10, -4 }, { -18896, 10, -4 }, { -12116, 10, -4 }, { -13423, 10, -4 }, { -19075, 10, -4 }, { -11592, 10, -4 }, { 10419, 10, -4 }, { 22795, 10, -4 }, { 14271, 10, -4 } }, z { { 1593, 10, -4 }, { -2328, 10, -4 }, { -2461, 10, -4 }, { -4826, 10, -4 }, { 1623, 10, -4 }, { 1522, 10, -4 }, { 19413, 10, -4 }, { -3435, 10, -4 }, { -3761, 10, -4 }, { -4482, 10, -4 }, { -2858, 10, -4 }, { 12559, 10, -4 }, { 12442, 10, -4 }, { 23562, 10, -4 }, { 23244, 10, -4 }, { 23137, 10, -4 }, { -359, 10, -4 }, { 417, 10, -4 }, { -14364, 10, -4 }, { -2787, 10, -4 }, { 1846, 10, -4 }, { -14309, 10, -4 }, { -367, 10, -3 }, { 82, 10, -3 }, { -15042, 10, -4 }, { 267, 10, -4 }, { 143, 10, -3 }, { -13744, 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 "00000C0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 131918, 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 { "12897270 3 18342738485936873301", "12932764 1 17458618974070665847", "14325111 11 18411700993170451252", "15775835 57 18186800274897080693", "170605 34 18114462271282082529", "18186145 218 17703796928738844864", "20281407 28 13183025098563744028", "20645477 70 18272653389868403758", "20653085 51 18335149686535757432", "20711983 171 18342175570232459845", "21293036 1 17704076243515693576", "23402539 116 18260537944694038644", "23402655 69 18413109442028255596", "276578 36 16443064967691652632", "3248919 1 17275110491879323495", "528886 8 18341607096998438409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21262, 10, -2 }, { 62, 10, -1 }, { 144, 10, -2 }, { 105, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { 65, 10, -2 }, { -195, 10, -2 }, { -138, 10, -2 }, { 1, 10, -2 }, { -29, 10, -2 }, { -1, 10, -2 }, { 19, 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 { 375259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1414, 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 "2010.05.05" }, value ivec { 1, 7, 8, 6, 4, 2, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1.24", "2 -0.55", "3 -0.55", "4 -0.7", "5 0.28", "6 0.28" } }, { 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 { 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 { "3", "1 4 acceptor", "3 5 8 9 hydrophobe", "3 6 10 11 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }