PC-Compounds ::= { { id { id cid 127 }, 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, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 18, 11, 19, 11, 5, 6, 7, 11, 12, 13, 8, 14, 9, 15, 10, 16, 10, 17 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -3782, 10, -3 }, { 39181, 10, -4 }, { 22615, 10, -4 }, { 2351, 10, -4 }, { 16781, 10, -4 }, { -4377, 10, -4 }, { -442, 10, -3 }, { -17878, 10, -4 }, { -17921, 10, -4 }, { -24649, 10, -4 }, { 26136, 10, -4 }, { 19032, 10, -4 }, { 19041, 10, -4 }, { 791, 10, -4 }, { 712, 10, -4 }, { -23003, 10, -4 }, { -23141, 10, -4 }, { -40848, 10, -4 }, { 4523, 10, -3 } }, y { { 97, 10, -4 }, { -455, 10, -4 }, { 954, 10, -4 }, { -173, 10, -4 }, { -27, 10, -3 }, { -122, 10, -2 }, { 11947, 10, -4 }, { -12105, 10, -4 }, { 1204, 10, -3 }, { 14, 10, -4 }, { 152, 10, -4 }, { 8343, 10, -4 }, { -9301, 10, -4 }, { -21709, 10, -4 }, { 21387, 10, -4 }, { -21543, 10, -4 }, { 21512, 10, -4 }, { -9081, 10, -4 }, { -175, 10, -4 } }, z { { 4977, 10, -4 }, { -1074, 10, -4 }, { 14387, 10, -4 }, { -5468, 10, -4 }, { -9224, 10, -4 }, { -3309, 10, -4 }, { -4119, 10, -4 }, { 196, 10, -4 }, { -612, 10, -4 }, { 1546, 10, -4 }, { 2699, 10, -4 }, { -1563, 10, -3 }, { -15025, 10, -4 }, { -4309, 10, -4 }, { -5754, 10, -4 }, { 1856, 10, -4 }, { 431, 10, -4 }, { 6076, 10, -4 }, { 6644, 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 "0000007F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 20942, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18412544327395245677", "11031198 65 16558757818991975388", "11062470 55 15357697487301534541", "11769659 78 15936694869155176659", "12932764 1 17846489318819541174", "13024252 1 14707207704032640565", "15310529 11 16226044504919971623", "15775835 57 18342458127572726906", "16945 1 18410298012423459815", "20645464 45 17918277545135064007", "20653085 51 14907892812338428832", "20871998 184 18200036273340175303", "22445834 79 17749101158684104418", "23402539 116 18273206500594633517", "23552423 10 17608943314862353293", "2748010 2 18048890597842191151", "369184 2 17489863843146897159", "5084963 1 18271537402640175612", "6333449 129 17917987304473110671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 526, 10, -2 }, { 117, 10, -2 }, { 9, 10, -1 }, { 17, 10, -1 }, { 1, 10, -2 }, { -12, 10, -2 }, { 1, 10, -2 }, { -112, 10, -2 }, { -62, 10, -2 }, { 1, 10, -1 }, { 43, 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 "2012.01.18" }, value fval { 433821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 119, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 7, 5, 2, 9, 4, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 0.08", "11 0.66", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.14", "5 0.2", "6 -0.15", "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 { 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 { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 11 anion", "6 4 6 7 8 9 10 rings" } } }, 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 } } }