PC-Compounds ::= { { id { id cid 8805 }, 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 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 14 }, aid2 { 13, 11, 12, 5, 12, 19, 7, 8, 9, 10, 11, 9, 15, 10, 16, 17, 18, 13, 14, 20, 21, 22, 23, 24 }, order { single, double, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -52669, 10, -4 }, { -35522, 10, -4 }, { 35116, 10, -4 }, { 27817, 10, -4 }, { 13905, 10, -4 }, { -13916, 10, -4 }, { 7851, 10, -4 }, { 6049, 10, -4 }, { -6058, 10, -4 }, { -7861, 10, -4 }, { -28418, 10, -4 }, { 37273, 10, -4 }, { -34949, 10, -4 }, { 51383, 10, -4 }, { 13268, 10, -4 }, { 10633, 10, -4 }, { -10341, 10, -4 }, { -13754, 10, -4 }, { 31456, 10, -4 }, { -31942, 10, -4 }, { -32194, 10, -4 }, { 53116, 10, -4 }, { 58483, 10, -4 }, { 52974, 10, -4 } }, y { { 1101, 10, -3 }, { -12016, 10, -4 }, { 16453, 10, -4 }, { -5966, 10, -4 }, { -4918, 10, -4 }, { -2838, 10, -4 }, { 7649, 10, -4 }, { -16444, 10, -4 }, { 8689, 10, -4 }, { -15404, 10, -4 }, { -1756, 10, -4 }, { 4377, 10, -4 }, { 12111, 10, -4 }, { -948, 10, -4 }, { 17005, 10, -4 }, { -263, 10, -2 }, { 18663, 10, -4 }, { -24536, 10, -4 }, { -15473, 10, -4 }, { 1768, 10, -3 }, { 17488, 10, -4 }, { -6765, 10, -4 }, { 7363, 10, -4 }, { -7297, 10, -4 } }, z { { 194, 10, -4 }, { -47, 10, -4 }, { 1, 10, -4 }, { 26, 10, -4 }, { 12, 10, -4 }, { -29, 10, -4 }, { -3, 10, -3 }, { 34, 10, -4 }, { -48, 10, -4 }, { 13, 10, -4 }, { -56, 10, -4 }, { 4, 10, -4 }, { -105, 10, -4 }, { 32, 10, -4 }, { -54, 10, -4 }, { 65, 10, -4 }, { -92, 10, -4 }, { 28, 10, -4 }, { 52, 10, -4 }, { 8804, 10, -4 }, { -9213, 10, -4 }, { 9128, 10, -4 }, { -283, 10, -4 }, { -873, 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 "0000226500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 390404, 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 { 20297, 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 { "11132069 177 18342453755469871888", "11401426 45 18343016692227109397", "11471102 20 18340485573494497911", "11543360 7 15697708302706636181", "12119455 92 17489586757948549134", "122479 349 18335142037373154498", "12346645 44 18410855421826910099", "13214271 11 18409449198179403439", "13380535 76 18411702092972638526", "14325111 11 18410573998041640774", "15196674 1 18410856602832334980", "15501527 16 18410857672036657145", "17834072 33 18130782378518940597", "17834072 8 18271813393502766732", "17834076 25 18335702728057694525", "18186145 218 18334853909549988332", "187816 3 17346599664117440394", "200 152 17561360673316996877", "20645477 56 18261394417086414293", "20645477 70 17917151572208977295", "212847 35 18335422370316033668", "23402539 116 18273489083250913268", "23402655 69 18201999923628698909", "23559900 14 18272090479281668766", "293599 30 18412263917464974861", "3545911 37 18410295792099525317", "366044 4 18410573980883175987", "449060 50 18409452449627765549", "449060 62 18341049622959709387", "4990 188 17989494017352246646", "5104073 3 18336545009978533720", "53812653 166 18413103952922621825", "58051976 378 18342738468598904709", "6430166 295 18410290311510278536", "69090 78 18271803553564211150", "7364860 26 18267866073650343022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27326, 10, -2 }, { 967, 10, -2 }, { 157, 10, -2 }, { 6, 10, -1 }, { 26, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -355, 10, -2 }, { -3, 10, -2 }, { -31, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 554234, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1594, 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, 17, 11, 14, 7, 12, 6, 13, 8, 15, 3, 16, 2, 4, 9, 10, 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 { "19", "1 -0.29", "10 -0.15", "11 0.42", "12 0.57", "13 0.35", "14 0.06", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.37", "2 -0.57", "3 -0.57", "4 -0.55", "5 0.12", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 9 } } }