PC-Compounds ::= { { id { id cid 373835 }, 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, s, s, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 5, 8, 7, 9, 4, 6, 5, 10, 11, 12, 13, 7, 14, 15, 16, 17, 9, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, 20, 21 }, conformers { { x { { 16953, 10, -4 }, { -17542, 10, -4 }, { 59, 10, -3 }, { 12079, 10, -4 }, { 22754, 10, -4 }, { -15532, 10, -4 }, { -18721, 10, -4 }, { 6639, 10, -4 }, { -7221, 10, -4 }, { 17128, 10, -4 }, { 6719, 10, -4 }, { 29379, 10, -4 }, { 2905, 10, -3 }, { -23246, 10, -4 }, { -16101, 10, -4 }, { -29077, 10, -4 }, { -12597, 10, -4 }, { 11946, 10, -4 }, { 5872, 10, -4 }, { -613, 10, -3 }, { -12944, 10, -4 } }, y { { 10469, 10, -4 }, { 9446, 10, -4 }, { -19912, 10, -4 }, { -14641, 10, -4 }, { -4799, 10, -4 }, { -17307, 10, -4 }, { -314, 10, -3 }, { 17779, 10, -4 }, { 22105, 10, -4 }, { -23684, 10, -4 }, { -10662, 10, -4 }, { -9881, 10, -4 }, { -1827, 10, -4 }, { -20506, 10, -4 }, { -24245, 10, -4 }, { -2992, 10, -4 }, { -487, 10, -4 }, { 26672, 10, -4 }, { 11147, 10, -4 }, { 30383, 10, -4 }, { 26071, 10, -4 } }, z { { 7132, 10, -4 }, { 7134, 10, -4 }, { 7135, 10, -4 }, { -5997, 10, -4 }, { -1135, 10, -4 }, { -1137, 10, -4 }, { -5997, 10, -4 }, { -5999, 10, -4 }, { -1135, 10, -4 }, { -9584, 10, -4 }, { -1463, 10, -3 }, { 5968, 10, -4 }, { -9596, 10, -4 }, { 5965, 10, -4 }, { -9599, 10, -4 }, { -9582, 10, -4 }, { -14631, 10, -4 }, { -9588, 10, -4 }, { -14631, 10, -4 }, { 5969, 10, -4 }, { -9595, 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 "0005B44B00000001" }, { 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 { 234849, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "14251711 518 17977663108881160099", "14251717 144 16681743370010825509", "15775835 57 17979362953730854408", "18185500 45 18410292471630863127", "20201158 50 17833260196635353591", "20651381 6 18194402418566283113", "241688 4 18410573972266549506", "2748010 2 18339359798147007606", "2897 32 17905050244254153020", "66348 1 18410853239635435467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 19676, 10, -2 }, { 28, 10, -1 }, { 28, 10, -1 }, { 95, 10, -2 }, { 26, 10, -2 }, { 11, 10, -2 }, { 8, 10, -2 }, { -11, 10, -2 }, { 2, 10, -2 }, { -26, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 325309, 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 { 1326, 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, 6, 13, 11, 2, 7, 4, 12, 3, 10, 5, 8, 9 } } } } }, 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 { "9", "1 -0.46", "2 -0.46", "3 -0.46", "4 0.23", "5 0.23", "6 0.23", "7 0.23", "8 0.23", "9 0.23" } }, { 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 { 18, 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 { "0" } } }, count { heavy-atom 9, 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 1 } } }