PC-Compounds ::= { { id { id cid 69436785 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { cl, f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 28, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 31, 16, 19, 17, 20, 29, 13, 15, 17, 18, 22, 23, 24, 28, 27, 30, 57, 27, 28, 12, 13, 16, 36, 14, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 46, 18, 47, 48, 20, 21, 26, 24, 49, 50, 51, 52, 53, 54, 55, 25, 26, 27, 56, 58, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 35, 64 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral } }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -83523, 10, -4 }, { -55977, 10, -4 }, { 28887, 10, -4 }, { 41652, 10, -4 }, { 9867, 10, -4 }, { 50593, 10, -4 }, { 20429, 10, -4 }, { -4668, 10, -4 }, { -33806, 10, -4 }, { -27523, 10, -4 }, { 51483, 10, -4 }, { 63809, 10, -4 }, { 50117, 10, -4 }, { 64183, 10, -4 }, { 62567, 10, -4 }, { 38696, 10, -4 }, { 40904, 10, -4 }, { 28858, 10, -4 }, { 15768, 10, -4 }, { 6316, 10, -4 }, { 1197, 10, -3 }, { 11444, 10, -4 }, { 12578, 10, -4 }, { -1202, 10, -4 }, { -10656, 10, -4 }, { -6918, 10, -4 }, { -2371, 10, -3 }, { -17638, 10, -4 }, { -463, 10, -4 }, { -45616, 10, -4 }, { -5659, 10, -3 }, { -46367, 10, -4 }, { -68313, 10, -4 }, { -58089, 10, -4 }, { -69063, 10, -4 }, { 52993, 10, -4 }, { 64224, 10, -4 }, { 72839, 10, -4 }, { 58553, 10, -4 }, { 4108, 10, -3 }, { 56143, 10, -4 }, { 73639, 10, -4 }, { 62181, 10, -4 }, { 71162, 10, -4 }, { 35486, 10, -4 }, { 40632, 10, -4 }, { 23714, 10, -4 }, { 32523, 10, -4 }, { 19149, 10, -4 }, { 4819, 10, -4 }, { 5268, 10, -4 }, { 17206, 10, -4 }, { 6784, 10, -4 }, { 5552, 10, -4 }, { 18795, 10, -4 }, { -14533, 10, -4 }, { -33545, 10, -4 }, { -20366, 10, -4 }, { 4144, 10, -4 }, { -4626, 10, -4 }, { -817, 10, -3 }, { -37912, 10, -4 }, { -76782, 10, -4 }, { -58521, 10, -4 } }, y { { -23462, 10, -4 }, { 14105, 10, -4 }, { 19865, 10, -4 }, { -30474, 10, -4 }, { 13604, 10, -4 }, { -12033, 10, -4 }, { -32549, 10, -4 }, { 17656, 10, -4 }, { 8302, 10, -4 }, { 12428, 10, -4 }, { 12352, 10, -4 }, { 1325, 10, -3 }, { -1786, 10, -4 }, { 2072, 10, -4 }, { -11627, 10, -4 }, { 16565, 10, -4 }, { -21821, 10, -4 }, { -21536, 10, -4 }, { 17736, 10, -4 }, { 14612, 10, -4 }, { 18731, 10, -4 }, { -36655, 10, -4 }, { -29018, 10, -4 }, { 16657, 10, -4 }, { 13508, 10, -4 }, { 12489, 10, -4 }, { 11506, 10, -4 }, { 15487, 10, -4 }, { 10362, 10, -4 }, { 775, 10, -4 }, { 391, 10, -3 }, { -9856, 10, -4 }, { -3585, 10, -4 }, { -17353, 10, -4 }, { -14217, 10, -4 }, { 19266, 10, -4 }, { 23007, 10, -4 }, { 12537, 10, -4 }, { -3825, 10, -4 }, { -2513, 10, -4 }, { 3628, 10, -4 }, { 2466, 10, -4 }, { -19365, 10, -4 }, { -13855, 10, -4 }, { 8469, 10, -4 }, { 25524, 10, -4 }, { -11895, 10, -4 }, { -23096, 10, -4 }, { 21488, 10, -4 }, { -28509, 10, -4 }, { -45152, 10, -4 }, { -39999, 10, -4 }, { -37686, 10, -4 }, { -20846, 10, -4 }, { -26003, 10, -4 }, { 9919, 10, -4 }, { 14235, 10, -4 }, { 16305, 10, -4 }, { 10012, 10, -4 }, { 41, 10, -3 }, { 18137, 10, -4 }, { -12591, 10, -4 }, { -1025, 10, -4 }, { -25629, 10, -4 } }, z { { -2421, 10, -4 }, { 17446, 10, -4 }, { 7693, 10, -4 }, { -10268, 10, -4 }, { 27049, 10, -4 }, { 67, 10, -3 }, { 3441, 10, -4 }, { -26152, 10, -4 }, { 1711, 10, -4 }, { -20583, 10, -4 }, { 533, 10, -3 }, { -382, 10, -3 }, { 11187, 10, -4 }, { -14252, 10, -4 }, { -7736, 10, -4 }, { -1966, 10, -4 }, { -1507, 10, -4 }, { 7556, 10, -4 }, { 4238, 10, -4 }, { 13945, 10, -4 }, { -9179, 10, -4 }, { 143, 10, -2 }, { -8451, 10, -4 }, { -132, 10, -2 }, { -3304, 10, -4 }, { 10209, 10, -4 }, { -7704, 10, -4 }, { -29141, 10, -4 }, { 3634, 10, -3 }, { 741, 10, -4 }, { 8762, 10, -4 }, { -826, 10, -3 }, { 7782, 10, -4 }, { -9238, 10, -4 }, { -1217, 10, -4 }, { 13729, 10, -4 }, { -8799, 10, -4 }, { 2383, 10, -4 }, { 17901, 10, -4 }, { 17266, 10, -4 }, { -21546, 10, -4 }, { -19771, 10, -4 }, { -15467, 10, -4 }, { -1303, 10, -4 }, { -8636, 10, -4 }, { -7986, 10, -4 }, { 7021, 10, -4 }, { 17776, 10, -4 }, { -16877, 10, -4 }, { 1745, 10, -3 }, { 11183, 10, -4 }, { 22999, 10, -4 }, { -11832, 10, -4 }, { -6408, 10, -4 }, { -16937, 10, -4 }, { 17468, 10, -4 }, { 9961, 10, -4 }, { -39591, 10, -4 }, { 46269, 10, -4 }, { 34436, 10, -4 }, { 36701, 10, -4 }, { -14516, 10, -4 }, { 14095, 10, -4 }, { -16272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0423857100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123712, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55998, 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 { "10316853 100 18335139825871360794", "11456790 92 11815628462455468334", "11828532 37 16081946965418558563", "12596602 18 17632578261972644592", "13347071 3 18050853513735206899", "13402501 40 18260550030341801426", "13560911 23 16486982834625252283", "1361 2 18260552264278748196", "13782708 43 18260821583785516713", "14840074 17 18261111889231072566", "14955137 171 16773794813830740776", "15352257 5 18410012147853184895", "15475509 35 18131344250003028051", "15510800 12 17677061260787551907", "15721738 202 18272371953546236338", "20429585 67 18408603626113052410", "20554085 129 14117802380266866245", "21197605 99 18411699924135739758", "23516275 137 17702130064959445494", "25269216 80 16805612443224879397", "33382 64 18413106164994582240", "437795 51 18059851809605970464", "46194498 28 17822010934764541116", "463206 1 18338233872539225198", "5104073 3 15266484287747694205", "6086070 43 11527940158157505389", "86090 222 18334011705070859226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67237, 10, -2 }, { 1851, 10, -2 }, { 353, 10, -2 }, { 23, 10, -1 }, { 1919, 10, -2 }, { 339, 10, -2 }, { 83, 10, -2 }, { 876, 10, -2 }, { -188, 10, -2 }, { -212, 10, -2 }, { -22, 10, -2 }, { 36, 10, -2 }, { -138, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1430495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 130, 12, 132, 127, 77, 17, 120, 100, 109, 121, 14, 106, 128, 10, 79, 42, 105, 83, 50, 63, 31, 69, 56, 85, 90, 66, 123, 118, 9, 91, 40, 45, 52, 41, 81, 129, 21, 18, 61, 39, 30, 64, 54, 93, 74, 94, 60, 19, 43, 72, 119, 113, 97, 131, 46, 116, 38, 20, 33, 1, 37, 104, 16, 3, 101, 126, 22, 110, 34, 75, 2, 103, 70, 95, 51, 76, 53, 32, 23, 111, 67, 87, 115, 24, 84, 5, 114, 98, 117, 73, 89, 35, 108, 78, 11, 36, 107, 44, 99, 55, 28, 86, 7, 82, 112, 8, 92, 27, 59, 71, 47, 88, 125, 4, 96, 25, 80, 65, 48, 29, 26, 122, 49, 68, 58, 124, 57, 62, 15, 102, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.62", "13 0.3", "15 0.3", "16 0.28", "17 0.57", "18 0.33", "19 0.08", "2 -0.19", "20 0.08", "21 -0.15", "22 0.27", "23 0.27", "24 0.31", "26 -0.15", "27 0.41", "28 0.47", "29 0.28", "3 -0.36", "30 0.1", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "4 -0.57", "49 0.15", "5 -0.36", "56 0.15", "57 0.4", "58 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "7 -0.81", "8 -0.62", "9 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 102, 10, -1 } }, { 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 9 donor", "3 8 10 28 cation", "3 9 10 27 cation", "6 19 20 21 24 25 26 rings", "6 30 31 32 33 34 35 rings", "6 6 11 12 13 14 15 rings", "6 8 10 24 25 27 28 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }