PC-Compounds ::= { { id { id cid 176865 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 20, 8, 9, 6, 7, 11, 12, 8, 13, 14, 15, 16, 10, 17, 18, 19 }, order { single, single, single, single, double, double, 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 }, conformers { { x { { 17952, 10, -4 }, { -41779, 10, -4 }, { -32458, 10, -4 }, { 33177, 10, -4 }, { -6098, 10, -4 }, { -18073, 10, -4 }, { 7191, 10, -4 }, { -31211, 10, -4 }, { 30507, 10, -4 }, { 40793, 10, -4 }, { -6469, 10, -4 }, { -6593, 10, -4 }, { -177, 10, -2 }, { -17816, 10, -4 }, { 7898, 10, -4 }, { 7848, 10, -4 }, { 39673, 10, -4 }, { 39731, 10, -4 }, { 50787, 10, -4 }, { -50343, 10, -4 } }, y { { 4774, 10, -4 }, { -763, 10, -3 }, { 1307, 10, -3 }, { -12595, 10, -4 }, { 2952, 10, -4 }, { -6566, 10, -4 }, { -4496, 10, -4 }, { 908, 10, -4 }, { -658, 10, -4 }, { 10239, 10, -4 }, { 9495, 10, -4 }, { 9696, 10, -4 }, { -12989, 10, -4 }, { -12833, 10, -4 }, { -11043, 10, -4 }, { -1063, 10, -3 }, { 16584, 10, -4 }, { 16133, 10, -4 }, { 58, 10, -2 }, { -2848, 10, -4 } }, z { { -13, 10, -3 }, { -208, 10, -4 }, { 384, 10, -4 }, { 325, 10, -4 }, { -15, 10, -3 }, { -144, 10, -4 }, { 64, 10, -4 }, { 36, 10, -4 }, { 32, 10, -4 }, { -208, 10, -4 }, { -8955, 10, -4 }, { 8496, 10, -4 }, { 8722, 10, -4 }, { -9125, 10, -4 }, { -8705, 10, -4 }, { 9129, 10, -4 }, { 8619, 10, -4 }, { -935, 10, -3 }, { -63, 10, -4 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002B2E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66679, 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 { 20356, 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 { "11062470 55 18341895203404686536", "12932764 1 17418082235080539214", "14123238 8 18410574019516464285", "14325111 11 18410855451554083938", "190213 19 17603305959679844671", "20645477 70 18341614772437936150", "20719005 15 18410856577062349318", "22485316 2 18409444795431723495", "23402539 116 18412818110655209327", "449060 50 18336548312887517804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18232, 10, -2 }, { 848, 10, -2 }, { 111, 10, -2 }, { 58, 10, -2 }, { 9, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 67, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { -1, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 340137, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1136, 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, 30, 2, 47, 5, 33, 21, 67, 45, 74, 17, 52, 66, 12, 37, 15, 18, 63, 4, 14, 24, 38, 79, 28, 75, 71, 27, 62, 43, 46, 78, 40, 42, 77, 34, 68, 54, 72, 25, 20, 31, 41, 76, 16, 48, 23, 35, 60, 22, 64, 6, 9, 53, 70, 8, 39, 32, 59, 11, 19, 73, 49, 58, 50, 61, 51, 26, 7, 36, 56, 13, 29, 10, 65, 55, 44, 57, 69, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 0.06", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "6 0.06", "7 0.28", "8 0.66", "9 0.66" } }, { 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 { 5, 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 8 anion" } } }, 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 } } }