PC-Compounds ::= { { id { id cid 1982 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, p, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 9, 3, 4, 6, 10, 7, 7, 11, 8, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 6, parity any, type tetrahedral } }, 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 { { -22041, 10, -4 }, { -607, 10, -3 }, { -6617, 10, -4 }, { -6876, 10, -4 }, { 22773, 10, -4 }, { 8725, 10, -4 }, { 21032, 10, -4 }, { 3246, 10, -3 }, { -36985, 10, -4 }, { -6399, 10, -4 }, { 8407, 10, -4 }, { 31511, 10, -4 }, { 41924, 10, -4 }, { 32454, 10, -4 }, { -45798, 10, -4 }, { -37474, 10, -4 }, { -36944, 10, -4 }, { -16063, 10, -4 }, { 1554, 10, -4 }, { -4561, 10, -4 } }, y { { 735, 10, -3 }, { 2663, 10, -4 }, { -1311, 10, -3 }, { 11333, 10, -4 }, { -1844, 10, -4 }, { 477, 10, -3 }, { 221, 10, -3 }, { 4783, 10, -4 }, { 4846, 10, -4 }, { -23001, 10, -4 }, { 8003, 10, -4 }, { 14722, 10, -4 }, { 4275, 10, -4 }, { -2779, 10, -4 }, { 698, 10, -3 }, { -5506, 10, -4 }, { 11517, 10, -4 }, { -23318, 10, -4 }, { -21, 10, -1 }, { -32715, 10, -4 } }, z { { 10825, 10, -4 }, { -2061, 10, -4 }, { -6, 10, -1 }, { -14375, 10, -4 }, { -10788, 10, -4 }, { 6445, 10, -4 }, { 671, 10, -4 }, { 10101, 10, -4 }, { 104, 10, -3 }, { 4144, 10, -4 }, { 16076, 10, -4 }, { 14565, 10, -4 }, { 4646, 10, -4 }, { 17997, 10, -4 }, { 7137, 10, -4 }, { -2426, 10, -4 }, { -7615, 10, -4 }, { 9232, 10, -4 }, { 11363, 10, -4 }, { -515, 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 "000007BE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 56512, 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 { 10148, 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 { "10219947 1 18114191808838973481", "12932764 1 18040701594326638440", "14325111 11 17418097581241606057", "14993402 34 18187093879209361293", "15775835 57 18334850615157098130", "20653085 51 15769231469721599457", "23235685 24 18130780157662262776", "5084963 1 17560809783858888681", "528862 383 18116143372773821307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19091, 10, -2 }, { 492, 10, -2 }, { 156, 10, -2 }, { 118, 10, -2 }, { 7, 10, -2 }, { 131, 10, -2 }, { -16, 10, -2 }, { -169, 10, -2 }, { 105, 10, -2 }, { 53, 10, -2 }, { 19, 10, -2 }, { -13, 10, -2 }, { -24, 10, -2 }, { 17, 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 { 321378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1308, 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 { 3, 113, 71, 92, 30, 124, 69, 37, 28, 123, 100, 45, 82, 25, 103, 66, 6, 91, 84, 48, 40, 57, 108, 111, 99, 105, 58, 75, 110, 97, 35, 128, 24, 38, 46, 109, 80, 118, 21, 60, 115, 62, 53, 112, 76, 120, 54, 34, 26, 93, 49, 43, 42, 67, 90, 15, 55, 126, 106, 122, 12, 104, 61, 18, 81, 77, 117, 47, 98, 101, 107, 59, 88, 116, 39, 27, 13, 51, 44, 85, 29, 52, 64, 8, 121, 94, 119, 16, 68, 102, 87, 63, 19, 5, 50, 83, 32, 9, 7, 127, 89, 17, 72, 14, 96, 86, 125, 74, 78, 79, 20, 36, 31, 1, 4, 33, 10, 95, 2, 73, 65, 22, 41, 56, 23, 11, 114, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.48", "10 0.28", "11 0.37", "2 1.48", "3 -0.55", "4 -0.7", "5 -0.57", "6 -0.69", "7 0.57", "8 0.06", "9 0.23" } }, { 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 { 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 { "2", "1 5 acceptor", "1 6 donor" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }