PC-Compounds ::= { { id { id cid 71 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9 }, aid2 { 10, 18, 9, 10, 11, 19, 11, 7, 8, 12, 13, 9, 14, 15, 10, 16, 17, 11 }, order { single, single, double, double, single, single, double, 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 }, conformers { { x { { 44115, 10, -4 }, { -16614, 10, -4 }, { 347, 10, -2 }, { -40056, 10, -4 }, { -31845, 10, -4 }, { 8178, 10, -4 }, { -4979, 10, -4 }, { 20413, 10, -4 }, { -16941, 10, -4 }, { 33509, 10, -4 }, { -30479, 10, -4 }, { 853, 10, -3 }, { 8566, 10, -4 }, { -5265, 10, -4 }, { -5783, 10, -4 }, { 19941, 10, -4 }, { 2048, 10, -3 }, { 52641, 10, -4 }, { -4906, 10, -3 } }, y { { -816, 10, -3 }, { 15543, 10, -4 }, { 1248, 10, -3 }, { 6179, 10, -4 }, { -15235, 10, -4 }, { 189, 10, -3 }, { -5901, 10, -4 }, { -7255, 10, -4 }, { 3329, 10, -4 }, { 308, 10, -4 }, { -3177, 10, -4 }, { 7994, 10, -4 }, { 8959, 10, -4 }, { -12143, 10, -4 }, { -12341, 10, -4 }, { -13459, 10, -4 }, { -13799, 10, -4 }, { -3319, 10, -4 }, { 2287, 10, -4 } }, z { { 765, 10, -4 }, { 31, 10, -4 }, { -93, 10, -4 }, { 466, 10, -4 }, { -179, 10, -4 }, { -791, 10, -4 }, { -294, 10, -4 }, { -254, 10, -4 }, { 23, 10, -4 }, { 55, 10, -4 }, { 272, 10, -4 }, { -9906, 10, -4 }, { 76, 10, -2 }, { 8705, 10, -4 }, { -9117, 10, -4 }, { 8768, 10, -4 }, { -9041, 10, -4 }, { 1071, 10, -4 }, { 388, 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 "0000004700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101405, 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 { 35652, 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 17821729433579558935", "12932764 1 17531237336255551874", "14325111 11 18410856564114163406", "14445660 50 18272662237848751129", "190213 19 17131837564228363834", "20279233 1 18060144223616658991", "20645477 70 18130225934887656751", "22485316 2 18409726270329306370", "23402539 116 18411692188566706846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19703, 10, -2 }, { 806, 10, -2 }, { 123, 10, -2 }, { 57, 10, -2 }, { 276, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -41, 10, -2 }, { 19, 10, -2 }, { -31, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { -3, 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 { 379813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1184, 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, 38, 56, 2, 58, 46, 39, 5, 45, 21, 41, 12, 11, 34, 54, 6, 59, 28, 43, 9, 27, 57, 7, 15, 8, 55, 52, 37, 14, 48, 10, 47, 33, 18, 29, 40, 20, 4, 3, 30, 31, 17, 32, 24, 26, 51, 42, 53, 25, 16, 36, 35, 22, 49, 19, 44, 50, 13, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "10 0.66", "11 0.72", "18 0.5", "19 0.5", "2 -0.57", "3 -0.57", "4 -0.65", "5 -0.57", "7 0.06", "8 0.06", "9 0.51" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 1 3 10 anion", "3 4 5 11 anion" } } }, count { heavy-atom 11, 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 2 } } }