PC-Compounds ::= { { id { id cid 151398 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10 }, aid2 { 5, 15, 7, 16, 4, 6, 9, 5, 11, 7, 8, 12, 8, 13, 10, 14, 17, 18 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, 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 { { -16559, 10, -4 }, { -29838, 10, -4 }, { 11607, 10, -4 }, { 4347, 10, -4 }, { -9578, 10, -4 }, { 4941, 10, -4 }, { -16243, 10, -4 }, { -8983, 10, -4 }, { 26127, 10, -4 }, { 3418, 10, -3 }, { 9285, 10, -4 }, { 10442, 10, -4 }, { -1405, 10, -3 }, { 30838, 10, -4 }, { -26044, 10, -4 }, { -32684, 10, -4 }, { 44943, 10, -4 }, { 30386, 10, -4 } }, y { { 20229, 10, -4 }, { -414, 10, -3 }, { -3062, 10, -4 }, { 8849, 10, -4 }, { 853, 10, -3 }, { -15291, 10, -4 }, { -3699, 10, -4 }, { -1561, 10, -3 }, { -2736, 10, -4 }, { 6932, 10, -4 }, { 18511, 10, -4 }, { -24672, 10, -4 }, { -25206, 10, -4 }, { -11307, 10, -4 }, { 18132, 10, -4 }, { -13429, 10, -4 }, { 6034, 10, -4 }, { 15685, 10, -4 } }, z { { 38, 10, -3 }, { -1165, 10, -4 }, { 1067, 10, -4 }, { 1096, 10, -4 }, { 352, 10, -4 }, { 296, 10, -4 }, { -42, 10, -3 }, { -447, 10, -4 }, { 1852, 10, -4 }, { -3012, 10, -4 }, { 1827, 10, -4 }, { 25, 10, -3 }, { -1048, 10, -4 }, { 6615, 10, -4 }, { -193, 10, -4 }, { -1635, 10, -4 }, { -1946, 10, -4 }, { -8161, 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 "00024F6600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 25519, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20301, 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 { "11206711 2 18411693279551846573", "12897270 3 18411699906786357406", "13024252 1 11241960499466419054", "14325111 11 18410575046441006856", "16945 1 18411975892605109090", "193761 8 17978791203526768979", "20871998 184 18129105691426239022", "21040471 1 18267581317048936826", "23235685 24 18410006654363127399", "23402655 69 18196352759949402997", "23552423 10 18191305974921909362", "2748010 2 18195248814860062783", "369184 2 18334572460416979770", "5084963 1 18202565072779423066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 408, 10, -2 }, { 167, 10, -2 }, { 62, 10, -2 }, { 206, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { -31, 10, -2 }, { -65, 10, -2 }, { 1, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 405506, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1108, 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 { 2, 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 { "18", "1 -0.53", "10 -0.3", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.45", "16 0.45", "17 0.15", "18 0.15", "2 -0.53", "3 0.03", "4 -0.15", "5 0.08", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.18" } }, { 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 { 1, 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 { "4", "1 1 donor", "1 10 hydrophobe", "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 10 } } }