PC-Compounds ::= { { id { id cid 647455 }, 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 { s, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 3, 12, 8, 4, 8, 5, 14, 15, 6, 7, 9, 16, 10, 17, 11, 13, 19, 13, 20, 12, 18, 21, 22 }, order { single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 { { 19723, 10, -4 }, { 17979, 10, -4 }, { 13401, 10, -4 }, { 1901, 10, -4 }, { -10871, 10, -4 }, { -17749, 10, -4 }, { -15944, 10, -4 }, { 20299, 10, -4 }, { -29695, 10, -4 }, { -27892, 10, -4 }, { 31571, 10, -4 }, { 32044, 10, -4 }, { -34767, 10, -4 }, { 2998, 10, -4 }, { 1768, 10, -4 }, { -13927, 10, -4 }, { -10712, 10, -4 }, { 38333, 10, -4 }, { -35052, 10, -4 }, { -31845, 10, -4 }, { 39467, 10, -4 }, { -44071, 10, -4 } }, y { { -17616, 10, -4 }, { 20242, 10, -4 }, { -2483, 10, -4 }, { -1037, 10, -4 }, { -596, 10, -4 }, { -1241, 10, -3 }, { 11629, 10, -4 }, { 8341, 10, -4 }, { -11999, 10, -4 }, { 12038, 10, -4 }, { 3507, 10, -4 }, { -984, 10, -3 }, { 224, 10, -4 }, { 8204, 10, -4 }, { -9194, 10, -4 }, { -22002, 10, -4 }, { 20916, 10, -4 }, { 10169, 10, -4 }, { -21196, 10, -4 }, { 21556, 10, -4 }, { -15495, 10, -4 }, { 544, 10, -4 } }, z { { 861, 10, -4 }, { 1724, 10, -4 }, { 5403, 10, -4 }, { 13965, 10, -4 }, { 6277, 10, -4 }, { 3496, 10, -4 }, { 1872, 10, -4 }, { 131, 10, -4 }, { -3692, 10, -4 }, { -5316, 10, -4 }, { -8214, 10, -4 }, { -8411, 10, -4 }, { -8096, 10, -4 }, { 19786, 10, -4 }, { 21306, 10, -4 }, { 6885, 10, -4 }, { 3978, 10, -4 }, { -13333, 10, -4 }, { -5853, 10, -4 }, { -8743, 10, -4 }, { -13879, 10, -4 }, { -13691, 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 "0009E11F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 236266, 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 { 15223, 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 { "10465860 71 18200604596502996334", "11031198 65 16660646211146786955", "11715629 250 18260537944340610813", "12897270 3 18409730707035681027", "12932764 1 18187082845316993531", "13296908 3 15841263766317725354", "13705890 14 18273498966266144734", "13764800 53 16009044864498291097", "14250199 8 18335425715578677221", "15775835 57 17676767578600688213", "16945 1 18409730655469647971", "18186145 218 18333723603228343381", "18522851 268 18272930544097075311", "20201158 50 18412545405321325702", "20361792 2 15841549678127567105", "20653085 51 18187367580363967753", "20671657 53 18131359566172825500", "20711985 344 16486141569630150137", "22802520 49 18408046220983444315", "23402655 69 18335702689324036780", "23552423 10 18336537236219803979", "23559900 14 18200868466878330538", "25 1 17968947374628423714", "2748010 2 17543637885896468899", "3082319 5 18409168787832310238", "5262128 65 18129959926283026244", "549884 4 18187082815110031312", "7364860 26 18201712998649959928", "74978 22 18412263908880172241", "7832392 63 18338518517260095465", "8030462 33 17822006506156834123", "81228 2 15194460610976728955", "93112 12 18411135827156356063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26053, 10, -2 }, { 6, 10, 0 }, { 173, 10, -2 }, { 102, 10, -2 }, { 39, 10, -2 }, { 8, 10, -2 }, { -1, 10, -1 }, { -39, 10, -2 }, { 233, 10, -2 }, { -33, 10, -2 }, { 2, 10, -2 }, { -7, 10, -2 }, { -5, 10, -2 }, { 14, 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 { 541793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1496, 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, 5, 4, 2, 6, 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 { "20", "1 -0.09", "10 -0.15", "11 -0.14", "12 -0.05", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "3 -0.37", "4 0.44", "5 -0.14", "6 -0.15", "7 -0.15", "8 0.62", "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 { 2, 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 { "3", "1 2 acceptor", "5 1 3 8 11 12 rings", "6 5 6 7 9 10 13 rings" } } }, count { heavy-atom 13, 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 } } }