PC-Compounds ::= { { id { id cid 931 }, 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, 7, 8, 9, 9, 10 }, aid2 { 2, 3, 5, 4, 6, 7, 11, 8, 12, 9, 13, 10, 14, 8, 15, 16, 10, 17, 18 }, order { single, double, single, double, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 0, 10, 0 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 24327, 10, -4 }, { 24327, 10, -4 }, { -24327, 10, -4 }, { -24327, 10, -4 }, { 12489, 10, -4 }, { 12489, 10, -4 }, { -12489, 10, -4 }, { -1249, 10, -3 }, { 33733, 10, -4 }, { 33732, 10, -4 }, { -33733, 10, -4 }, { -33732, 10, -4 } }, y { { -7076, 10, -4 }, { 7076, 10, -4 }, { -13944, 10, -4 }, { 13944, 10, -4 }, { -13943, 10, -4 }, { 13943, 10, -4 }, { -6958, 10, -4 }, { 6959, 10, -4 }, { -6958, 10, -4 }, { 6958, 10, -4 }, { -24822, 10, -4 }, { 24821, 10, -4 }, { -24822, 10, -4 }, { 24821, 10, -4 }, { -1239, 10, -3 }, { 12391, 10, -4 }, { -1239, 10, -3 }, { 1239, 10, -3 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000003A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 285311, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10175, 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 { "12524768 44 18340491058225958599", "12897270 3 18410574010921268037", "14325111 11 18410856563940291457", "16945 1 18410855464423129094", "17844478 74 18041292023232717737", "18185500 45 18410572898530038990", "193761 8 15744725198010753354", "19973954 147 18410858758663129568", "21040471 1 18410856551187082980", "23402655 69 18268695144457267421", "23552423 10 18261113001695881230", "241688 4 18335701589901995256", "2748010 2 18338517542164758716", "29004967 10 18335143115262090410", "369184 2 18410853261226238595", "5084963 1 18343865515182692585", "528886 8 18411132545664133339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2058, 10, -1 }, { 358, 10, -2 }, { 169, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 452568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 103, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, 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 "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "6 1 2 3 4 7 8 rings", "6 1 2 5 6 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 } } }