PC-Compounds ::= { { id { id cid 9231 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 3, 5, 4, 6, 7, 11, 7, 12, 8, 13, 9, 14, 15, 10, 16, 10, 17, 18 }, order { single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -481, 10, -3 }, { -5624, 10, -4 }, { -17579, 10, -4 }, { -19651, 10, -4 }, { 6687, 10, -4 }, { 451, 10, -3 }, { -26693, 10, -4 }, { 19514, 10, -4 }, { 18673, 10, -4 }, { 24972, 10, -4 }, { -20908, 10, -4 }, { -23575, 10, -4 }, { 4662, 10, -4 }, { 2209, 10, -4 }, { -37437, 10, -4 }, { 27072, 10, -4 }, { 24932, 10, -4 }, { 35867, 10, -4 } }, y { { 7448, 10, -4 }, { -7132, 10, -4 }, { 11786, 10, -4 }, { -10888, 10, -4 }, { 16089, 10, -4 }, { -15885, 10, -4 }, { 518, 10, -4 }, { 12221, 10, -4 }, { -12996, 10, -4 }, { -1161, 10, -4 }, { 22056, 10, -4 }, { -20924, 10, -4 }, { 26786, 10, -4 }, { -26534, 10, -4 }, { 1405, 10, -4 }, { 20065, 10, -4 }, { -21915, 10, -4 }, { -1393, 10, -4 } }, z { { 0, 10, 0 }, { 2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 5, 10, -4 }, { -6, 10, -4 }, { -8, 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 "0000240F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 433237, 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 { 1018, 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 { "12423570 1 11712555358963329365", "12524768 44 18125724491423207895", "12897270 3 18410292527359936519", "14325111 11 18410856594126401313", "16945 1 18410856559724211591", "18185500 45 18338516309646418082", "19973954 147 18410858741493725449", "20201158 50 18409726240238174510", "21040471 1 18194683897996236032", "23402655 69 18268412561410675421", "23552423 10 18334015029179951255", "241688 4 18121783820406076816", "2748010 2 18410573993778328644", "369184 2 18410572881508405883", "5084963 1 18272934946354157330", "528886 8 18411132532779218473", "63268167 104 18411703153607624968", "66348 1 18410575076199744874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 35, 10, -1 }, { 181, 10, -2 }, { 62, 10, -2 }, { 24, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { -36, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 449035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1089, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "10 -0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "3 -0.15", "4 -0.15", "5 -0.15", "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 { 0, 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", "5 1 2 3 4 7 rings", "7 1 2 5 6 8 9 10 rings" } } }, count { heavy-atom 10, 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 } } }