PC-Compounds ::= { { id { id cid 25320773 }, 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 }, element { o, o, o, 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, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, parity same, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -41572, 10, -4 }, { 52875, 10, -4 }, { 30747, 10, -4 }, { -32428, 10, -4 }, { -34767, 10, -4 }, { -20354, 10, -4 }, { -43628, 10, -4 }, { -8027, 10, -4 }, { 452, 10, -3 }, { -376, 10, -2 }, { 16447, 10, -4 }, { -30713, 10, -4 }, { 28686, 10, -4 }, { -28172, 10, -4 }, { -15276, 10, -4 }, { -3458, 10, -4 }, { -168, 10, -3 }, { 27263, 10, -4 }, { 31693, 10, -4 }, { 3027, 10, -4 }, { 15943, 10, -4 }, { 44019, 10, -4 }, { 42456, 10, -4 }, { -36505, 10, -4 }, { -27263, 10, -4 }, { -17911, 10, -4 }, { -22489, 10, -4 }, { -46766, 10, -4 }, { -52977, 10, -4 }, { -10278, 10, -4 }, { -6148, 10, -4 }, { 6898, 10, -4 }, { 256, 10, -3 }, { -39058, 10, -4 }, { 18476, 10, -4 }, { 1397, 10, -3 }, { -27105, 10, -4 }, { 2704, 10, -3 }, { 31627, 10, -4 }, { 37096, 10, -4 }, { -3621, 10, -3 }, { -28616, 10, -4 }, { -15599, 10, -4 }, { 5389, 10, -4 }, { 5359, 10, -4 }, { -10724, 10, -4 }, { 24953, 10, -4 }, { 35732, 10, -4 }, { 2337, 10, -3 }, { 34, 10, -1 }, { -4534, 10, -4 }, { 18469, 10, -4 }, { 46985, 10, -4 }, { 52363, 10, -4 } }, y { { -18413, 10, -4 }, { 6359, 10, -4 }, { 95, 10, -3 }, { -21815, 10, -4 }, { -7557, 10, -4 }, { -29128, 10, -4 }, { 142, 10, -3 }, { -26345, 10, -4 }, { -33572, 10, -4 }, { 5975, 10, -4 }, { -30918, 10, -4 }, { 17397, 10, -4 }, { -38272, 10, -4 }, { 27061, 10, -4 }, { 34491, 10, -4 }, { 30249, 10, -4 }, { 17548, 10, -4 }, { 17696, 10, -4 }, { 3007, 10, -4 }, { 20352, 10, -4 }, { 20416, 10, -4 }, { 355, 10, -4 }, { 2744, 10, -4 }, { -25443, 10, -4 }, { -2316, 10, -4 }, { -26504, 10, -4 }, { -39883, 10, -4 }, { 9902, 10, -4 }, { -3802, 10, -4 }, { -29388, 10, -4 }, { -15538, 10, -4 }, { -30272, 10, -4 }, { -44353, 10, -4 }, { -394, 10, -4 }, { -20185, 10, -4 }, { -3396, 10, -3 }, { 19962, 10, -4 }, { -49095, 10, -4 }, { -35244, 10, -4 }, { -36183, 10, -4 }, { 3454, 10, -3 }, { 22511, 10, -4 }, { 43725, 10, -4 }, { 36231, 10, -4 }, { 11159, 10, -4 }, { 11497, 10, -4 }, { 21111, 10, -4 }, { 23917, 10, -4 }, { -3309, 10, -4 }, { -131, 10, -4 }, { 22507, 10, -4 }, { 22435, 10, -4 }, { -10136, 10, -4 }, { 6451, 10, -4 } }, z { { -12173, 10, -4 }, { 16837, 10, -4 }, { 15115, 10, -4 }, { -1673, 10, -4 }, { -5745, 10, -4 }, { -6163, 10, -4 }, { 2357, 10, -4 }, { 2693, 10, -4 }, { -2221, 10, -4 }, { 15338, 10, -4 }, { 6966, 10, -4 }, { 16779, 10, -4 }, { 245, 10, -3 }, { 5583, 10, -4 }, { 7505, 10, -4 }, { 2774, 10, -4 }, { -5024, 10, -4 }, { -13151, 10, -4 }, { -13, 10, -1 }, { -18991, 10, -4 }, { -22606, 10, -4 }, { -4351, 10, -4 }, { 10699, 10, -4 }, { 7663, 10, -4 }, { -11473, 10, -4 }, { -16536, 10, -4 }, { -6086, 10, -4 }, { -3833, 10, -4 }, { 4804, 10, -4 }, { 12993, 10, -4 }, { 2973, 10, -4 }, { -12407, 10, -4 }, { -2688, 10, -4 }, { 24023, 10, -4 }, { 7234, 10, -4 }, { 17204, 10, -4 }, { 26714, 10, -4 }, { 241, 10, -3 }, { -7653, 10, -4 }, { 9141, 10, -4 }, { 5699, 10, -4 }, { -4346, 10, -4 }, { 13233, 10, -4 }, { 4812, 10, -4 }, { 426, 10, -4 }, { -5681, 10, -4 }, { -3011, 10, -4 }, { -16337, 10, -4 }, { -968, 10, -3 }, { -23264, 10, -4 }, { -26497, 10, -4 }, { -3298, 10, -3 }, { -5573, 10, -4 }, { -8039, 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 "01825D4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167376, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35577, 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 { "10708813 3 18338245846876248767", "11118852 30 18408326558004980376", "11513181 2 17988076686519061983", "12422481 6 18192694662951527602", "12788726 201 18267315402902614444", "13642711 20 16557880395865473946", "13947920 75 18263659484328500740", "14081887 123 18272651212209182001", "16120349 306 18411989030983817105", "17977149 70 18051995627417119598", "20765182 5 18340482386897919752", "21315764 21 17534604195816255159", "21315764 371 18344146994887303424", "338550 245 18263936449061860662", "445580 8 18335149673893474841", "602551 16 18343588438759310824", "6287921 2 18195812855788230002", "7064713 232 18412546474836838808", "9543594 6 18194971742620677222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 911, 10, -2 }, { 536, 10, -2 }, { 177, 10, -2 }, { 316, 10, -2 }, { 296, 10, -2 }, { 19, 10, -2 }, { 35, 10, -2 }, { -275, 10, -2 }, { -61, 10, -2 }, { 2, 10, -1 }, { 82, 10, -2 }, { -111, 10, -2 }, { -222, 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 { 872727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 58, 42, 51, 3, 90, 25, 53, 34, 83, 30, 98, 99, 65, 107, 95, 106, 56, 71, 52, 73, 23, 101, 17, 62, 20, 29, 94, 41, 60, 103, 89, 55, 54, 70, 86, 27, 2, 35, 24, 57, 22, 13, 43, 50, 87, 102, 45, 7, 48, 5, 68, 8, 26, 78, 33, 69, 85, 63, 79, 31, 64, 61, 100, 105, 66, 59, 75, 21, 16, 97, 15, 37, 80, 72, 93, 6, 9, 84, 74, 82, 46, 11, 32, 92, 67, 18, 47, 40, 104, 96, 76, 44, 19, 39, 81, 88, 10, 77, 38, 36, 12, 4, 91, 28, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.9", "20 -0.29", "21 -0.29", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }