PC-Compounds ::= { { id { id cid 68180692 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, 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, 8, 9, 9, 9 }, aid2 { 6, 7, 10, 21, 10, 5, 7, 13, 6, 8, 9, 11, 12, 10, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 10, bottom 4, below 14, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 2372, 10, -4 }, { 30234, 10, -4 }, { 21341, 10, -4 }, { -3073, 10, -4 }, { -16146, 10, -4 }, { -13695, 10, -4 }, { 692, 10, -3 }, { -22479, 10, -4 }, { -25442, 10, -4 }, { 19968, 10, -4 }, { -21475, 10, -4 }, { -12934, 10, -4 }, { -3445, 10, -4 }, { 7519, 10, -4 }, { -23891, 10, -4 }, { -16387, 10, -4 }, { -32319, 10, -4 }, { -27184, 10, -4 }, { -35183, 10, -4 }, { -21235, 10, -4 }, { 38942, 10, -4 } }, y { { 15852, 10, -4 }, { 4067, 10, -4 }, { -12432, 10, -4 }, { -7374, 10, -4 }, { -1502, 10, -4 }, { 8203, 10, -4 }, { 3235, 10, -4 }, { 5549, 10, -4 }, { -1286, 10, -3 }, { -2738, 10, -4 }, { 15851, 10, -4 }, { 2955, 10, -4 }, { -12284, 10, -4 }, { 7578, 10, -4 }, { -1437, 10, -4 }, { 13867, 10, -4 }, { 9626, 10, -4 }, { -20042, 10, -4 }, { -8936, 10, -4 }, { -18398, 10, -4 }, { 283, 10, -4 } }, z { { 7582, 10, -4 }, { -6226, 10, -4 }, { 6746, 10, -4 }, { -4155, 10, -4 }, { -731, 10, -4 }, { 10951, 10, -4 }, { -4474, 10, -4 }, { -12873, 10, -4 }, { 3749, 10, -4 }, { -568, 10, -4 }, { 11782, 10, -4 }, { 20536, 10, -4 }, { -13074, 10, -4 }, { -1451, 10, -3 }, { -21204, 10, -4 }, { -16562, 10, -4 }, { -10286, 10, -4 }, { -435, 10, -3 }, { 6888, 10, -4 }, { 12226, 10, -4 }, { -3759, 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 "04105AD400000001" }, { 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 { 140593, 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 { 35576, 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 { "10857977 72 17918273168573938922", "12897270 3 17604431915315832231", "12932764 1 17822300054370951174", "13024252 1 15140971646813141301", "14128692 85 18266185113269845007", "15310529 11 17894347795643210263", "16945 1 17489582363869911887", "18185500 45 18341896290015562290", "20653085 51 17168987768597475085", "20653091 64 18199472245175519017", "21040471 1 17484257257189654136", "23552423 10 18267021850266721153", "29004967 10 18342175587354176656", "3248919 1 18271524195932381366", "369184 2 18113621153318421897", "5084963 1 18188213211889623013", "528862 383 17841990284684494505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 19293, 10, -2 }, { 382, 10, -2 }, { 139, 10, -2 }, { 108, 10, -2 }, { 122, 10, -2 }, { 29, 10, -2 }, { -12, 10, -2 }, { -102, 10, -2 }, { -41, 10, -2 }, { -14, 10, -2 }, { 41, 10, -2 }, { -39, 10, -2 }, { 13, 10, -2 }, { -1, 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 { 370541, 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 { 1209, 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, 5, 4, 2, 6, 3 } } } } }, 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 { "10", "1 -0.46", "10 0.66", "13 0.36", "2 -0.65", "21 0.5", "3 -0.57", "4 -0.9", "5 0.27", "6 0.23", "7 0.56" } }, { 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 { 2, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "3 5 8 9 hydrophobe", "5 1 4 5 6 7 rings" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }