PC-Compounds ::= { { id { id cid 70629734 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, element { p, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 3, 4, 7, 26, 27, 6, 7, 9, 8, 15, 10, 13, 14, 11, 16, 12, 17, 12, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 14223, 10, -4 }, { 5175, 10, -4 }, { 24991, 10, -4 }, { 23192, 10, -4 }, { -8511, 10, -4 }, { 2521, 10, -4 }, { -6835, 10, -4 }, { 1144, 10, -3 }, { -20903, 10, -4 }, { -1755, 10, -3 }, { -31618, 10, -4 }, { -29943, 10, -4 }, { 11318, 10, -4 }, { 22499, 10, -4 }, { 3413, 10, -4 }, { -22385, 10, -4 }, { -16478, 10, -4 }, { -41269, 10, -4 }, { -38294, 10, -4 }, { 9803, 10, -4 }, { 3432, 10, -4 }, { 20875, 10, -4 }, { 32249, 10, -4 }, { 21723, 10, -4 }, { 22202, 10, -4 }, { 32403, 10, -4 }, { 30575, 10, -4 } }, y { { -22024, 10, -4 }, { -1334, 10, -3 }, { -1058, 10, -3 }, { -29915, 10, -4 }, { 6366, 10, -4 }, { 14937, 10, -4 }, { -7425, 10, -4 }, { 21012, 10, -4 }, { 12158, 10, -4 }, { -15425, 10, -4 }, { 4158, 10, -4 }, { -9634, 10, -4 }, { 20228, 10, -4 }, { 29484, 10, -4 }, { 16158, 10, -4 }, { 22892, 10, -4 }, { -26201, 10, -4 }, { 8666, 10, -4 }, { -15864, 10, -4 }, { 30198, 10, -4 }, { 13737, 10, -4 }, { 16338, 10, -4 }, { 25442, 10, -4 }, { 39749, 10, -4 }, { 29886, 10, -4 }, { -14454, 10, -4 }, { -34632, 10, -4 } }, z { { -4668, 10, -4 }, { 5604, 10, -4 }, { -8545, 10, -4 }, { 6241, 10, -4 }, { 4244, 10, -4 }, { 8372, 10, -4 }, { 3006, 10, -4 }, { 22, 10, -3 }, { 1514, 10, -4 }, { -962, 10, -4 }, { -2455, 10, -4 }, { -3693, 10, -4 }, { -148, 10, -2 }, { 5923, 10, -4 }, { 19147, 10, -4 }, { 2432, 10, -4 }, { -187, 10, -3 }, { -4576, 10, -4 }, { -6757, 10, -4 }, { -19067, 10, -4 }, { -18706, 10, -4 }, { -18462, 10, -4 }, { 301, 10, -3 }, { 2194, 10, -4 }, { 16862, 10, -4 }, { -1367, 10, -3 }, { 1829, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B96600000001" }, { 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 { 348864, 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 { 20323, 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 { "1 1 18267016339665275444", "13380535 21 18266751353801276227", "13380535 220 18265615386174730005", "14181834 199 18337654386993031789", "14614273 12 18119234306724409149", "14817 1 12435311875713514452", "15207287 21 17197705109623561292", "15852999 172 17767973391106951572", "16945 1 18411697664834553937", "17775402 16 18046346323208039815", "193761 8 18412261748896659777", "19868273 325 18050566240272129923", "20645476 183 17320420515904634132", "20871998 184 17257094195052299529", "23402539 116 17765979615669400183", "23552423 10 18410855499183904527", "23557571 272 17839174113626402898", "257057 1 18193550069590470518", "2748010 2 18048889777012982667", "3071541 158 18263640676123275357", "3071541 250 18341625776027642447", "43471831 8 18122054566406912363", "7364860 26 18342455967193451929", "81228 2 17691974760531305554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27435, 10, -2 }, { 412, 10, -2 }, { 35, 10, -1 }, { 98, 10, -2 }, { 109, 10, -2 }, { 309, 10, -2 }, { -22, 10, -2 }, { -197, 10, -2 }, { -41, 10, -2 }, { -254, 10, -2 }, { 22, 10, -2 }, { -46, 10, -2 }, { -16, 10, -2 }, { 11, 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 { 547737, 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 { 1644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 20, 14, 21, 25, 9, 15, 24, 7, 11, 17, 18, 22, 23, 5, 12, 19, 2, 13, 10, 3, 4, 16, 8, 6 } } } } }, 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 { "21", "1 0.3", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.14", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "26 0.5", "27 0.5", "3 -0.6", "4 -0.6", "5 0.03", "6 -0.18", "7 0.08", "8 -0.28", "9 -0.15" } }, { 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 { 3, 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 { "4", "1 3 acceptor", "1 4 acceptor", "3 8 13 14 hydrophobe", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 2 } } }