PC-Compounds ::= { { id { id cid 53477500 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 5, 6, 16, 52, 17, 53, 16, 6, 7, 27, 8, 28, 9, 29, 30, 10, 31, 11, 32, 13, 33, 12, 34, 14, 35, 36, 15, 37, 16, 38, 39, 18, 40, 19, 20, 41, 22, 44, 21, 42, 43, 23, 45, 24, 46, 23, 47, 48, 25, 49, 26, 50, 51, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 20, below 41, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 33, rbottom 13, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 32, right 11, rtop 12, rbottom 34, parity same, type planar }, planar { left 13, ltop 10, lbottom 37, right 15, rtop 40, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 44, right 22, rtop 23, rbottom 47, parity same, type planar }, planar { left 20, ltop 17, lbottom 45, right 23, rtop 48, rbottom 22, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 46, right 24, rtop 25, rbottom 49, 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, 55, 56 }, conformers { { x { { -63229, 10, -4 }, { -2049, 10, -3 }, { 56756, 10, -4 }, { -33969, 10, -4 }, { -55958, 10, -4 }, { -50068, 10, -4 }, { -61623, 10, -4 }, { -38576, 10, -4 }, { -51411, 10, -4 }, { -25728, 10, -4 }, { -45864, 10, -4 }, { -49117, 10, -4 }, { -14788, 10, -4 }, { -36727, 10, -4 }, { -1965, 10, -4 }, { -30398, 10, -4 }, { 48285, 10, -4 }, { 8944, 10, -4 }, { 5682, 10, -3 }, { 41594, 10, -4 }, { 63595, 10, -4 }, { 22044, 10, -4 }, { 28326, 10, -4 }, { 76904, 10, -4 }, { 86674, 10, -4 }, { 89967, 10, -4 }, { -52606, 10, -4 }, { -49609, 10, -4 }, { -68606, 10, -4 }, { -67933, 10, -4 }, { -41021, 10, -4 }, { -48432, 10, -4 }, { -23285, 10, -4 }, { -38651, 10, -4 }, { -56465, 10, -4 }, { -53631, 10, -4 }, { -17336, 10, -4 }, { -39345, 10, -4 }, { -29257, 10, -4 }, { 431, 10, -4 }, { 40928, 10, -4 }, { 63863, 10, -4 }, { 5032, 10, -3 }, { 6117, 10, -4 }, { 48099, 10, -4 }, { 57251, 10, -4 }, { 28783, 10, -4 }, { 22004, 10, -4 }, { 80951, 10, -4 }, { 83301, 10, -4 }, { 95879, 10, -4 }, { -16486, 10, -4 }, { 51116, 10, -4 }, { 93985, 10, -4 }, { 97498, 10, -4 }, { 81115, 10, -4 } }, y { { -16554, 10, -4 }, { 16158, 10, -4 }, { -9765, 10, -4 }, { 11805, 10, -4 }, { -4208, 10, -4 }, { -16621, 10, -4 }, { 6508, 10, -4 }, { -22977, 10, -4 }, { 15067, 10, -4 }, { -19393, 10, -4 }, { 26078, 10, -4 }, { 31325, 10, -4 }, { -25959, 10, -4 }, { 32668, 10, -4 }, { -22308, 10, -4 }, { 19256, 10, -4 }, { -3127, 10, -4 }, { -28923, 10, -4 }, { 6376, 10, -4 }, { -13727, 10, -4 }, { 16942, 10, -4 }, { -26089, 10, -4 }, { -15751, 10, -4 }, { 18379, 10, -4 }, { 9612, 10, -4 }, { 15228, 10, -4 }, { -751, 10, -4 }, { -17277, 10, -4 }, { 12599, 10, -4 }, { 2084, 10, -4 }, { -31252, 10, -4 }, { 11988, 10, -4 }, { -11151, 10, -4 }, { 31645, 10, -4 }, { 25237, 10, -4 }, { 41249, 10, -4 }, { -342, 10, -2 }, { 37231, 10, -4 }, { 39264, 10, -4 }, { -14057, 10, -4 }, { 2653, 10, -4 }, { 557, 10, -4 }, { 11499, 10, -4 }, { -37142, 10, -4 }, { -20052, 10, -4 }, { 23841, 10, -4 }, { -32236, 10, -4 }, { -9392, 10, -4 }, { 26437, 10, -4 }, { -771, 10, -4 }, { 9194, 10, -4 }, { 7422, 10, -4 }, { -15279, 10, -4 }, { 25393, 10, -4 }, { 898, 10, -3 }, { 1551, 10, -3 } }, z { { 1939, 10, -4 }, { -4698, 10, -4 }, { 16932, 10, -4 }, { -22457, 10, -4 }, { 1571, 10, -4 }, { 7618, 10, -4 }, { 10089, 10, -4 }, { 914, 10, -4 }, { 17173, 10, -4 }, { 2413, 10, -4 }, { 11895, 10, -4 }, { -1798, 10, -4 }, { -4392, 10, -4 }, { -10597, 10, -4 }, { -2834, 10, -4 }, { -13418, 10, -4 }, { 7551, 10, -4 }, { -968, 10, -3 }, { -961, 10, -4 }, { -766, 10, -4 }, { 7283, 10, -4 }, { -8841, 10, -4 }, { -907, 10, -4 }, { 8074, 10, -4 }, { 822, 10, -4 }, { -12924, 10, -4 }, { -81, 10, -2 }, { 18442, 10, -4 }, { 4244, 10, -4 }, { 17927, 10, -4 }, { -5713, 10, -4 }, { 27163, 10, -4 }, { 9072, 10, -4 }, { 17822, 10, -4 }, { -7125, 10, -4 }, { -602, 10, -4 }, { -11018, 10, -4 }, { -20215, 10, -4 }, { -6019, 10, -4 }, { 3806, 10, -4 }, { 13279, 10, -4 }, { -6973, 10, -4 }, { -8179, 10, -4 }, { -16249, 10, -4 }, { -6775, 10, -4 }, { 12785, 10, -4 }, { -14799, 10, -4 }, { 5205, 10, -4 }, { 14139, 10, -4 }, { 74, 10, -4 }, { 6778, 10, -4 }, { -6659, 10, -4 }, { 22625, 10, -4 }, { -12204, 10, -4 }, { -17834, 10, -4 }, { -19365, 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 "0330007C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 252164, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 17917714612625503167", "10625338 131 18413100659621891520", "10883706 163 18335136522619523685", "10930396 42 17603309250632641793", "13111901 25 18041287651199182268", "14951699 99 18408323281177288878", "15604295 49 18127686248945737296", "20058555 10 18343021064693766697", "21302155 148 18409170986839670204", "21585482 111 18411421674484101152", "444769 64 9223235174160281551", "445580 44 16805892784567886759", "5104073 3 18041548158187718938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 2544, 10, -2 }, { 432, 10, -2 }, { 142, 10, -2 }, { 4986, 10, -2 }, { 34, 10, -2 }, { -18, 10, -2 }, { 173, 10, -1 }, { 444, 10, -2 }, { -437, 10, -2 }, { -88, 10, -2 }, { -52, 10, -2 }, { 7, 10, -1 }, { 61, 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 { 998616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 93, 29, 51, 2, 54, 24, 44, 71, 61, 75, 25, 98, 3, 33, 48, 68, 22, 81, 62, 89, 77, 70, 99, 95, 27, 38, 6, 42, 14, 55, 86, 88, 69, 30, 67, 39, 53, 35, 90, 34, 96, 50, 73, 76, 23, 40, 83, 56, 41, 5, 85, 52, 65, 60, 87, 37, 72, 15, 92, 12, 80, 32, 28, 64, 78, 82, 21, 49, 47, 57, 7, 19, 66, 94, 31, 74, 59, 63, 45, 16, 20, 43, 91, 97, 8, 9, 17, 26, 36, 11, 84, 46, 13, 10, 58, 18, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.3", "10 -0.15", "11 -0.29", "12 0.14", "13 -0.15", "14 0.06", "15 -0.15", "16 0.66", "17 0.42", "18 -0.15", "19 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 -0.29", "25 0.14", "27 0.1", "28 0.1", "3 -0.68", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.05", "52 0.5", "53 0.4", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 136, 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 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "3 2 4 16 anion" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }