PC-Compounds ::= { { id { id cid 69820966 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13 }, aid2 { 4, 21, 4, 22, 10, 23, 5, 6, 7, 10, 8, 14, 15, 9, 11, 9, 16, 17, 12, 13, 18, 13, 19, 20 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, 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, 20, 21, 22, 23 }, conformers { { x { { 16217, 10, -4 }, { 13473, 10, -4 }, { -11329, 10, -4 }, { 12952, 10, -4 }, { -1098, 10, -4 }, { 23654, 10, -4 }, { -2932, 10, -4 }, { 20944, 10, -4 }, { 8641, 10, -4 }, { -12398, 10, -4 }, { -15883, 10, -4 }, { -2525, 10, -3 }, { -26989, 10, -4 }, { 33563, 10, -4 }, { 24358, 10, -4 }, { 29348, 10, -4 }, { 7029, 10, -4 }, { -17456, 10, -4 }, { -34023, 10, -4 }, { -36999, 10, -4 }, { 25869, 10, -4 }, { 22732, 10, -4 }, { -20212, 10, -4 } }, y { { 10721, 10, -4 }, { 19569, 10, -4 }, { 23768, 10, -4 }, { 7633, 10, -4 }, { 1828, 10, -4 }, { -2114, 10, -4 }, { -12143, 10, -4 }, { -16485, 10, -4 }, { -21116, 10, -4 }, { 10166, 10, -4 }, { -17493, 10, -4 }, { 4735, 10, -4 }, { -9069, 10, -4 }, { 601, 10, -4 }, { -1343, 10, -4 }, { -23362, 10, -4 }, { -31621, 10, -4 }, { -28248, 10, -4 }, { 1115, 10, -3 }, { -13285, 10, -4 }, { 11438, 10, -4 }, { 21184, 10, -4 }, { 27723, 10, -4 } }, z { { 13946, 10, -4 }, { -7502, 10, -4 }, { -372, 10, -4 }, { 353, 10, -4 }, { -231, 10, -4 }, { -5001, 10, -4 }, { 272, 10, -4 }, { -1684, 10, -4 }, { 838, 10, -4 }, { -49, 10, -3 }, { 381, 10, -4 }, { -47, 10, -3 }, { -41, 10, -4 }, { -1153, 10, -4 }, { -15936, 10, -4 }, { -1622, 10, -4 }, { 2997, 10, -4 }, { 778, 10, -4 }, { -66, 10, -3 }, { 31, 10, -4 }, { 14762, 10, -4 }, { -9976, 10, -4 }, { -503, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429622600000001" }, { 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 { 281295, 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 { 3564, 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 { "10967382 1 18265900331205382487", "11206711 2 18337677403733450711", "12423570 1 10535571381758763594", "12524768 44 18337669836127616747", "13380535 220 18193001417403563310", "161256 15 18413951693551740307", "16945 1 18409735023451602111", "193761 8 18338237063636297845", "19973954 147 18409733949857406215", "20511035 2 18343015575704586575", "21040471 1 18051693544633174354", "21501502 16 18339082592431183543", "22802520 49 17764903520387496774", "2334 1 18122627416302265679", "23552423 10 18335142024451361831", "23559900 14 17766840529791897518", "241688 4 18191867829473612328", "2748010 2 18267024044968694191", "2897 32 18337114453669259214", "5084963 1 18343308080009490267", "5255222 1 18339923710268126649", "528886 8 18337675329158751210", "53812653 166 18342453716741326346", "66348 1 18266177227725798135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24993, 10, -2 }, { 342, 10, -2 }, { 239, 10, -2 }, { 77, 10, -2 }, { 66, 10, -2 }, { 22, 10, -2 }, { -13, 10, -2 }, { -43, 10, -2 }, { 16, 10, -2 }, { -13, 10, -2 }, { 6, 10, -2 }, { -26, 10, -2 }, { 17, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 543309, 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 { 1342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 { "21", "1 -0.68", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "21 0.4", "22 0.4", "23 0.45", "3 -0.53", "4 0.7", "5 -0.14", "6 0.14", "7 0.03", "8 -0.29", "9 -0.18" } }, { 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 { 4, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "6 4 5 6 7 8 9 rings", "6 5 7 10 11 12 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 12 } } }