PC-Compounds ::= { { id { id cid 23327 }, 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, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 9, 18, 10, 19, 9, 10, 7, 16, 17, 7, 8, 11, 12, 9, 13, 10, 14, 15 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 6, below 13, 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 }, conformers { { x { { 20909, 10, -4 }, { -3208, 10, -3 }, { 26515, 10, -4 }, { -29058, 10, -4 }, { 14996, 10, -4 }, { -1289, 10, -4 }, { 13481, 10, -4 }, { -9934, 10, -4 }, { 20968, 10, -4 }, { -24509, 10, -4 }, { -1894, 10, -4 }, { -5753, 10, -4 }, { 18428, 10, -4 }, { -6219, 10, -4 }, { -9414, 10, -4 }, { 1014, 10, -3 }, { 24832, 10, -4 }, { 25749, 10, -4 }, { -41522, 10, -4 } }, y { { -16869, 10, -4 }, { 102, 10, -4 }, { -152, 10, -3 }, { -4276, 10, -4 }, { 18871, 10, -4 }, { 1615, 10, -4 }, { 551, 10, -3 }, { 1912, 10, -4 }, { -4291, 10, -4 }, { -1053, 10, -4 }, { -8419, 10, -4 }, { 8362, 10, -4 }, { 5448, 10, -4 }, { -5474, 10, -4 }, { 11839, 10, -4 }, { 2566, 10, -3 }, { 21552, 10, -4 }, { -2319, 10, -3 }, { -1908, 10, -4 } }, z { { -3513, 10, -4 }, { 12337, 10, -4 }, { 12201, 10, -4 }, { -9753, 10, -4 }, { -149, 10, -3 }, { -8999, 10, -4 }, { -7212, 10, -4 }, { 3637, 10, -4 }, { 1646, 10, -4 }, { 1146, 10, -4 }, { -13414, 10, -4 }, { -16433, 10, -4 }, { -16999, 10, -4 }, { 10824, 10, -4 }, { 8241, 10, -4 }, { -7338, 10, -4 }, { -1586, 10, -4 }, { 2218, 10, -4 }, { 10594, 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 "00005B1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 62637, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40714, 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 { "10219947 1 18410283718909468050", "12932741 1 17313100878061886917", "12932764 1 18260555566760023597", "14390081 3 14404911262857900619", "15775835 57 17132398314989802771", "20201158 50 17821721706764874378", "20653091 64 17894640244483226532", "20711985 344 17390221529819551636", "21028194 46 12103553195627759654", "23552449 11 18186515527255393804", "29004967 10 18335414634799994884", "3248919 1 18343584074940325023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17734, 10, -2 }, { 48, 10, -1 }, { 12, 10, -1 }, { 108, 10, -2 }, { 272, 10, -2 }, { 23, 10, -2 }, { -9, 10, -2 }, { -1, 10, 0 }, { -94, 10, -2 }, { -104, 10, -2 }, { 1, 10, -1 }, { 23, 10, -2 }, { -8, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 336574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 16, 23, 11, 28, 2, 4, 21, 5, 13, 8, 27, 14, 17, 25, 12, 9, 26, 19, 22, 6, 20, 7, 15, 18, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.65", "10 0.66", "16 0.36", "17 0.36", "18 0.5", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.99", "7 0.33", "8 0.06", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 3 9 anion", "3 2 4 10 anion" } } }, 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 } } }