PC-Compounds ::= { { id { id cid 2723 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { cl, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 8, 19, 5, 6, 9, 5, 7, 10, 8, 11, 8, 12, 13, 14, 15, 16, 17, 18 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 19 }, conformers { { x { { 28088, 10, -4 }, { -30735, 10, -4 }, { 3799, 10, -4 }, { 3797, 10, -4 }, { 10772, 10, -4 }, { -1015, 10, -3 }, { -10152, 10, -4 }, { -17125, 10, -4 }, { 10859, 10, -4 }, { 10848, 10, -4 }, { -15704, 10, -4 }, { -15644, 10, -4 }, { 17114, 10, -4 }, { 17066, 10, -4 }, { 3824, 10, -4 }, { 17088, 10, -4 }, { 1707, 10, -3 }, { 3811, 10, -4 }, { -33893, 10, -4 } }, y { { -4, 10, -4 }, { 2, 10, -4 }, { 1208, 10, -3 }, { -12079, 10, -4 }, { 0, 10, 0 }, { 12082, 10, -4 }, { -12078, 10, -4 }, { 3, 10, -4 }, { 25259, 10, -4 }, { -25263, 10, -4 }, { 2143, 10, -3 }, { -21464, 10, -4 }, { 2629, 10, -3 }, { 26295, 10, -4 }, { 33659, 10, -4 }, { -26303, 10, -4 }, { -26297, 10, -4 }, { -33662, 10, -4 }, { -9196, 10, -4 } }, z { { -11, 10, -4 }, { -9, 10, -4 }, { 9, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 9, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 8, 10, -4 }, { 9, 10, -4 }, { -1, 10, -3 }, { 8924, 10, -4 }, { -8966, 10, -4 }, { 19, 10, -4 }, { -8931, 10, -4 }, { 8959, 10, -4 }, { 3, 10, -4 }, { -16, 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 "00000AA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 247702, 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 { 10148, 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 { "12423570 1 9891011517595172845", "161256 15 18125726682004195902", "16945 1 18410855460270580101", "18185500 45 18339923714515601679", "193761 8 17689997838856464608", "21040471 1 17906171007338177857", "2334 1 17978228592870268431", "23402655 69 18195226847120891149", "23552423 10 17973451996558360678", "241688 4 17906173953643246465", "2748010 2 18120937475483067055", "29004967 10 18335708199919791883", "5084963 1 18058731436810308601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2018, 10, -1 }, { 306, 10, -2 }, { 251, 10, -2 }, { 61, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -104, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 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 { 410239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1203, 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 { "13", "1 -0.18", "10 0.14", "11 0.15", "12 0.15", "19 0.45", "2 -0.53", "3 -0.14", "4 -0.14", "5 0.18", "6 -0.15", "7 -0.15", "8 0.08", "9 0.14" } }, { 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", "1 2 donor", "6 3 4 5 6 7 8 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 5 } } }