PC-Compounds ::= { { id { id cid 10461 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { cl, cl, s, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 6, 7, 4, 5, 6, 8, 9, 7, 10, 11, 12, 13, 14, 15 }, order { 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 }, conformers { { x { { 3244, 10, -3 }, { -32455, 10, -4 }, { -4, 10, -3 }, { 13427, 10, -4 }, { -13389, 10, -4 }, { 26523, 10, -4 }, { -26506, 10, -4 }, { 14762, 10, -4 }, { 10506, 10, -4 }, { -14729, 10, -4 }, { -10475, 10, -4 }, { 2549, 10, -3 }, { 34278, 10, -4 }, { -255, 10, -2 }, { -34238, 10, -4 } }, y { { 8825, 10, -4 }, { 8774, 10, -4 }, { 3241, 10, -4 }, { -8639, 10, -4 }, { -8596, 10, -4 }, { -1811, 10, -4 }, { -1794, 10, -4 }, { -14708, 10, -4 }, { -15318, 10, -4 }, { -14715, 10, -4 }, { -15249, 10, -4 }, { 4226, 10, -4 }, { -9315, 10, -4 }, { 4276, 10, -4 }, { -9316, 10, -4 } }, z { { -6489, 10, -4 }, { 6524, 10, -4 }, { -2, 10, -4 }, { 2838, 10, -4 }, { -2868, 10, -4 }, { 6518, 10, -4 }, { -6522, 10, -4 }, { -6182, 10, -4 }, { 11009, 10, -4 }, { 6118, 10, -4 }, { -11064, 10, -4 }, { 15593, 10, -4 }, { 8335, 10, -4 }, { -15579, 10, -4 }, { -8362, 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 "000028DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 66856, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10149128 111 18410863161004776865", "10857977 72 14345797149561252919", "12932741 1 15697991972369411079", "12932764 1 18410846664035224037", "14325111 11 18411134736139821059", "14390081 3 17846490443990098955", "20211469 26 12107788536219772001", "29004967 10 16660642921154423659", "3248919 1 18410846664035451399", "5460574 1 9943526344690002335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15165, 10, -2 }, { 615, 10, -2 }, { 109, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { 184, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6, 10, -2 }, { -71, 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 { 235266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1088, 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, 23, 3, 21, 14, 6, 19, 8, 5, 22, 18, 2, 10, 20, 4, 7, 15, 12, 11, 16, 13, 17, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.29", "2 -0.29", "3 -0.46", "4 0.23", "5 0.23", "6 0.29", "7 0.29" } }, { 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 { "0" } } }, count { heavy-atom 7, 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 } } }