PC-Compounds ::= { { id { id cid 54504412 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, f, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 7, 8, 4, 9, 5, 6, 10, 7, 11, 12, 8, 13, 14, 15, 16, 17, 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 } }, 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 { { -30107, 10, -4 }, { 33921, 10, -4 }, { -258, 10, -3 }, { -1992, 10, -4 }, { -8592, 10, -4 }, { 12608, 10, -4 }, { -23154, 10, -4 }, { 21085, 10, -4 }, { -1188, 10, -4 }, { -7566, 10, -4 }, { -3512, 10, -4 }, { -8005, 10, -4 }, { 13029, 10, -4 }, { 17255, 10, -4 }, { -27649, 10, -4 }, { -24285, 10, -4 }, { 17727, 10, -4 }, { 21209, 10, -4 }, { -2606, 10, -4 }, { -8831, 10, -4 }, { 8796, 10, -4 } }, y { { 4936, 10, -4 }, { 7405, 10, -4 }, { -12098, 10, -4 }, { -1642, 10, -4 }, { 1098, 10, -3 }, { 1048, 10, -4 }, { 8711, 10, -4 }, { 5512, 10, -4 }, { -24853, 10, -4 }, { -4583, 10, -4 }, { 14285, 10, -4 }, { 19049, 10, -4 }, { 8787, 10, -4 }, { -7822, 10, -4 }, { 17931, 10, -4 }, { 902, 10, -4 }, { 1503, 10, -3 }, { -1992, 10, -4 }, { -32435, 10, -4 }, { -26413, 10, -4 }, { -26244, 10, -4 } }, z { { 5434, 10, -4 }, { -38, 10, -4 }, { -5797, 10, -4 }, { 3872, 10, -4 }, { -1831, 10, -4 }, { 7764, 10, -4 }, { -562, 10, -3 }, { -4066, 10, -4 }, { 281, 10, -4 }, { 12866, 10, -4 }, { -10946, 10, -4 }, { 5562, 10, -4 }, { 15526, 10, -4 }, { 12189, 10, -4 }, { -9419, 10, -4 }, { -13193, 10, -4 }, { -8234, 10, -4 }, { -12022, 10, -4 }, { -7476, 10, -4 }, { 796, 10, -3 }, { 4497, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033FABDC00000001" }, { 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 { 138671, 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 { 5074, 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 { "14325111 11 18410292488752872396", "16714656 1 18410009970062146605", "21028194 46 18261112941629824444", "21040471 1 18340193155051899826", "21930827 45 18129086987006818426", "23235685 24 18413386527316209397", "23552423 10 17979632338712191453", "528862 383 18117267073852515514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 1648, 10, -1 }, { 377, 10, -2 }, { 183, 10, -2 }, { 79, 10, -2 }, { 61, 10, -2 }, { 173, 10, -2 }, { -4, 10, -2 }, { -212, 10, -2 }, { 1, 10, -2 }, { -12, 10, -2 }, { 19, 10, -2 }, { -4, 10, -2 }, { -2, 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 { 297825, 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 { 1064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 74, 32, 20, 70, 54, 59, 71, 64, 43, 73, 72, 52, 42, 66, 60, 65, 5, 68, 19, 63, 4, 29, 11, 39, 6, 33, 75, 15, 81, 57, 18, 40, 69, 41, 51, 61, 53, 80, 46, 79, 49, 8, 62, 47, 31, 27, 45, 78, 22, 44, 77, 10, 16, 35, 17, 50, 48, 76, 3, 55, 28, 56, 7, 23, 25, 34, 2, 24, 12, 36, 58, 14, 37, 13, 21, 9, 26, 30, 38 } } } } }, 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 { "7", "1 -0.34", "2 -0.34", "3 -0.56", "4 0.28", "7 0.34", "8 0.34", "9 0.28" } }, { 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 { 5, 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 { "1", "1 3 acceptor" } } }, 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 } } }