PC-Compounds ::= { { id { id cid 5561 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, cl, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 8, 9, 10, 5, 6, 7, 8, 11, 12, 9, 13, 14, 10, 15, 16, 17, 18, 19, 20, 21, 22 }, order { 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 }, conformers { { x { { -1543, 10, -3 }, { 39692, 10, -4 }, { -24402, 10, -4 }, { 64, 10, -4 }, { -9015, 10, -4 }, { 13663, 10, -4 }, { -4544, 10, -4 }, { -4323, 10, -4 }, { 23078, 10, -4 }, { -18784, 10, -4 }, { -19061, 10, -4 }, { -983, 10, -3 }, { 17601, 10, -4 }, { 1406, 10, -3 }, { 1446, 10, -4 }, { -398, 10, -3 }, { -3923, 10, -4 }, { 5338, 10, -4 }, { 23236, 10, -4 }, { 20857, 10, -4 }, { -19575, 10, -4 }, { -26089, 10, -4 } }, y { { 36799, 10, -4 }, { -5109, 10, -4 }, { -3163, 10, -3 }, { -33, 10, -4 }, { 10447, 10, -4 }, { 2515, 10, -4 }, { -13159, 10, -4 }, { 24007, 10, -4 }, { -8246, 10, -4 }, { -1559, 10, -3 }, { 9211, 10, -4 }, { 10483, 10, -4 }, { 11929, 10, -4 }, { 3007, 10, -4 }, { -21203, 10, -4 }, { -14058, 10, -4 }, { 24375, 10, -4 }, { 27076, 10, -4 }, { -8593, 10, -4 }, { -1821, 10, -3 }, { -15202, 10, -4 }, { -8771, 10, -4 } }, z { { -2262, 10, -4 }, { -231, 10, -3 }, { -2239, 10, -4 }, { 2804, 10, -4 }, { -1846, 10, -4 }, { -1931, 10, -4 }, { -1707, 10, -4 }, { 3194, 10, -4 }, { 325, 10, -3 }, { 3047, 10, -4 }, { 2293, 10, -4 }, { -12795, 10, -4 }, { 1997, 10, -4 }, { -12893, 10, -4 }, { 2662, 10, -4 }, { -12636, 10, -4 }, { 14127, 10, -4 }, { -827, 10, -4 }, { 1419, 10, -3 }, { -593, 10, -4 }, { 13956, 10, -4 }, { -1322, 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 "000015B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 141624, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5074, 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 { "1 1 17329429441524997676", "19021347 4 18050286964149583929", "20645477 70 17545870994504222591", "20671657 53 18124880315590947863", "20711985 344 18337098008345133922", "20871998 184 18273498970366219262", "20871998 22 18196652023857635874", "21040471 1 18050568435163714608", "21426921 1 18410578366804187158", "21499 59 17759799247703470188", "21524375 3 17623275079563426996", "23530152 11 17834394523236122709", "2748010 2 18197201753653475348", "58734987 43 17978231882968470798", "7364860 26 17547574137608614483", "81228 2 18410856546760162721", "81539 233 17398110452513295885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 20642, 10, -2 }, { 443, 10, -2 }, { 438, 10, -2 }, { 68, 10, -2 }, { 554, 10, -2 }, { 283, 10, -2 }, { -1, 10, -2 }, { -284, 10, -2 }, { -32, 10, -2 }, { -551, 10, -2 }, { -31, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 348458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1405, 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, 4, 11, 7, 9, 14, 12, 8, 6, 10, 15, 13, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 -0.29", "10 0.29", "2 -0.29", "3 -0.29", "4 -0.81", "5 0.27", "6 0.27", "7 0.27", "8 0.29", "9 0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "1", "1 4 cation" } } }, 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 1 } } }