PC-Compounds ::= { { id { id cid 57369298 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { cl, p, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 9, value -1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 25, 3, 6, 7, 8, 17, 19, 23, 39, 40, 14, 14, 18, 20, 13, 18, 21, 34, 26, 16, 17, 18, 19, 23, 29, 30, 20, 22, 24, 25, 31, 32, 33, 35, 26, 36, 27, 28, 28, 37, 38 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 12, ltop -1, lbottom 13, right 18, rtop 11, rbottom 15, parity any, type planar } }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 25848, 10, -4 }, { -10102, 10, -4 }, { -15363, 10, -4 }, { -49188, 10, -4 }, { -58151, 10, -4 }, { -2122, 10, -3 }, { 2816, 10, -4 }, { -772, 10, -3 }, { 59488, 10, -4 }, { 39079, 10, -4 }, { -1461, 10, -3 }, { 862, 10, -4 }, { 9117, 10, -4 }, { 47065, 10, -4 }, { -22629, 10, -4 }, { -35388, 10, -4 }, { -1786, 10, -3 }, { -11643, 10, -4 }, { -38156, 10, -4 }, { -26725, 10, -4 }, { 23023, 10, -4 }, { -29778, 10, -4 }, { -46536, 10, -4 }, { 28107, 10, -4 }, { 31715, 10, -4 }, { 41882, 10, -4 }, { 45491, 10, -4 }, { 50574, 10, -4 }, { -8768, 10, -4 }, { -25206, 10, -4 }, { -34075, 10, -4 }, { -36898, 10, -4 }, { -20647, 10, -4 }, { 5499, 10, -4 }, { -44011, 10, -4 }, { 21374, 10, -4 }, { 52396, 10, -4 }, { 61359, 10, -4 }, { -20774, 10, -4 }, { 8236, 10, -4 } }, y { { -40954, 10, -4 }, { 37871, 10, -4 }, { 22579, 10, -4 }, { -20715, 10, -4 }, { 3954, 10, -4 }, { 44877, 10, -4 }, { 36783, 10, -4 }, { 44705, 10, -4 }, { 16032, 10, -4 }, { 23923, 10, -4 }, { -21899, 10, -4 }, { -5249, 10, -4 }, { -15781, 10, -4 }, { 14335, 10, -4 }, { 1523, 10, -4 }, { -2253, 10, -4 }, { 15403, 10, -4 }, { -8572, 10, -4 }, { -16436, 10, -4 }, { -25992, 10, -4 }, { -13943, 10, -4 }, { -40647, 10, -4 }, { 7327, 10, -4 }, { -99, 10, -3 }, { -24754, 10, -4 }, { 1151, 10, -4 }, { -22614, 10, -4 }, { -9662, 10, -4 }, { 15038, 10, -4 }, { 20738, 10, -4 }, { -42835, 10, -4 }, { -43457, 10, -4 }, { -46535, 10, -4 }, { -25226, 10, -4 }, { 17858, 10, -4 }, { 747, 10, -3 }, { -30934, 10, -4 }, { -8373, 10, -4 }, { 54565, 10, -4 }, { 448, 10, -2 } }, z { { -2713, 10, -4 }, { -3756, 10, -4 }, { -4864, 10, -4 }, { -4226, 10, -4 }, { 707, 10, -4 }, { 5667, 10, -4 }, { 5912, 10, -4 }, { -16904, 10, -4 }, { 1004, 10, -4 }, { 276, 10, -3 }, { 1322, 10, -4 }, { 1873, 10, -4 }, { 494, 10, -4 }, { 1456, 10, -4 }, { 3652, 10, -4 }, { 1778, 10, -4 }, { 7051, 10, -4 }, { 2181, 10, -4 }, { -1217, 10, -4 }, { -266, 10, -4 }, { -2, 10, -3 }, { -1266, 10, -4 }, { 2409, 10, -4 }, { 95, 10, -3 }, { -1478, 10, -4 }, { 459, 10, -4 }, { -1967, 10, -4 }, { -998, 10, -4 }, { 13154, 10, -4 }, { 13154, 10, -4 }, { -11078, 10, -4 }, { 6541, 10, -4 }, { -12, 10, -4 }, { -212, 10, -4 }, { 4294, 10, -4 }, { 2088, 10, -4 }, { -3099, 10, -4 }, { -1415, 10, -4 }, { 7135, 10, -4 }, { 7512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B62D200000001" }, { 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 { 498732, 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 { 71177, 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 { "10670039 82 18336280007040458884", "11045515 52 18334573577224540909", "12107183 9 17399230855231466618", "12788726 201 18261391083595798115", "1361 2 17979068611274815688", "138480 1 15384437206399479489", "14955137 171 18263662731439775555", "15196674 1 18412545431022889034", "15320467 1 18411419510010442552", "15961568 22 18336549421432439028", "19611394 137 17609786653461750194", "19930381 70 18122341543447810088", "20642791 178 18045229494330687813", "20775438 99 17763977555345514885", "21033648 144 18412538804209838726", "22113638 7 17906167713636228364", "23559900 14 18342735196251037226", "24771750 20 17611473321583609461", "3380486 145 18336561511469555955", "350125 39 18123193406986771353", "4073 2 18115029727115958682", "5104073 3 18408888442485337858", "9709674 26 18342183215385997294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51507, 10, -2 }, { 1147, 10, -2 }, { 604, 10, -2 }, { 74, 10, -2 }, { 583, 10, -2 }, { 386, 10, -2 }, { -13, 10, -2 }, { -223, 10, -2 }, { 1, 10, -1 }, { -194, 10, -2 }, { -101, 10, -2 }, { -18, 10, -2 }, { 46, 10, -2 }, { 27, 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 { 1073192, 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 { 2949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 73, 66, 75, 27, 36, 61, 58, 38, 51, 72, 42, 29, 39, 26, 76, 79, 70, 47, 14, 41, 57, 56, 71, 59, 18, 52, 46, 77, 19, 34, 40, 63, 80, 48, 22, 54, 15, 68, 45, 44, 9, 16, 4, 31, 64, 62, 69, 33, 49, 78, 23, 30, 35, 60, 28, 74, 37, 21, 53, 11, 13, 43, 25, 6, 55, 32, 24, 20, 7, 12, 8, 65, 17, 5, 50, 2, 3, 10 } } } } }, 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 { "35", "1 -0.18", "10 -0.52", "11 -0.66", "12 -0.49", "13 -0.46", "14 0.91", "15 -0.12", "16 0.03", "17 0.42", "18 0.65", "19 0.56", "2 1.51", "20 0.39", "21 0.1", "22 0.06", "23 0.5", "24 -0.15", "25 0.18", "26 0.13", "27 -0.15", "28 -0.15", "3 -0.55", "34 0.4", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.57", "40 0.5", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.52" } }, { 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 { 7, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "3 11 12 18 cation", "4 2 6 7 8 anion", "6 11 15 16 18 19 20 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }