PC-Compounds ::= { { id { id cid 5318156 }, 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, 65, 66, 67, 68 }, element { o, o, o, o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37 }, aid2 { 16, 17, 17, 20, 13, 50, 14, 51, 15, 52, 18, 60, 24, 31, 23, 61, 27, 62, 30, 32, 65, 38, 68, 14, 15, 39, 16, 40, 17, 41, 18, 42, 43, 44, 45, 20, 21, 24, 25, 22, 46, 47, 23, 48, 49, 28, 29, 26, 27, 53, 27, 30, 54, 55, 56, 57, 58, 59, 32, 32, 33, 34, 35, 36, 63, 37, 64, 38, 66, 38, 67 }, order { single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 16, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 43, parity clockwise, 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, 65, 66, 67, 68 }, conformers { { x { { 32379, 10, -4 }, { 24732, 10, -4 }, { 69102, 10, -4 }, { 65866, 10, -4 }, { 51504, 10, -4 }, { 26507, 10, -4 }, { -21465, 10, -4 }, { -7369, 10, -4 }, { 1848, 10, -4 }, { -2352, 10, -3 }, { -46628, 10, -4 }, { -76016, 10, -4 }, { 59474, 10, -4 }, { 55092, 10, -4 }, { 47609, 10, -4 }, { 42989, 10, -4 }, { 35808, 10, -4 }, { 37709, 10, -4 }, { 1445, 10, -4 }, { 13136, 10, -4 }, { 1578, 10, -4 }, { 506, 10, -3 }, { 5643, 10, -4 }, { -10301, 10, -4 }, { 13086, 10, -4 }, { -10338, 10, -4 }, { 1349, 10, -4 }, { 9343, 10, -4 }, { 15565, 10, -4 }, { -22862, 10, -4 }, { -33263, 10, -4 }, { -34661, 10, -4 }, { -44461, 10, -4 }, { -46952, 10, -4 }, { -52579, 10, -4 }, { -57556, 10, -4 }, { -63182, 10, -4 }, { -6567, 10, -3 }, { 64551, 10, -4 }, { 52742, 10, -4 }, { 44622, 10, -4 }, { 45546, 10, -4 }, { 38448, 10, -4 }, { 45233, 10, -4 }, { 34409, 10, -4 }, { 8749, 10, -4 }, { -8098, 10, -4 }, { -249, 10, -3 }, { 14645, 10, -4 }, { 7643, 10, -3 }, { 67971, 10, -4 }, { 54207, 10, -4 }, { 22088, 10, -4 }, { 9183, 10, -4 }, { 2054, 10, -4 }, { 19286, 10, -4 }, { 25578, 10, -4 }, { 12359, 10, -4 }, { 16261, 10, -4 }, { 19907, 10, -4 }, { -9133, 10, -4 }, { -6821, 10, -4 }, { -40708, 10, -4 }, { -5076, 10, -3 }, { -53506, 10, -4 }, { -59444, 10, -4 }, { -69429, 10, -4 }, { -80555, 10, -4 } }, y { { -59, 10, -4 }, { 6069, 10, -4 }, { -10777, 10, -4 }, { -6327, 10, -4 }, { 7202, 10, -4 }, { 1606, 10, -4 }, { 2502, 10, -4 }, { -38483, 10, -4 }, { 44793, 10, -4 }, { 42001, 10, -4 }, { 26667, 10, -4 }, { -28255, 10, -4 }, { -182, 10, -3 }, { -7421, 10, -4 }, { -507, 10, -4 }, { 244, 10, -4 }, { 6503, 10, -4 }, { -5903, 10, -4 }, { 4312, 10, -4 }, { 11829, 10, -4 }, { -10241, 10, -4 }, { -1903, 10, -3 }, { -34166, 10, -4 }, { 10401, 10, -4 }, { 25405, 10, -4 }, { 23955, 10, -4 }, { 31518, 10, -4 }, { -41709, 10, -4 }, { -37606, 10, -4 }, { 30134, 10, -4 }, { 8239, 10, -4 }, { 21199, 10, -4 }, { -1327, 10, -4 }, { -85, 10, -2 }, { -3211, 10, -4 }, { -17548, 10, -4 }, { -12259, 10, -4 }, { -19428, 10, -4 }, { 783, 10, -3 }, { -18083, 10, -4 }, { -10377, 10, -4 }, { 10732, 10, -4 }, { 16965, 10, -4 }, { -5741, 10, -4 }, { -16232, 10, -4 }, { -11927, 10, -4 }, { -13204, 10, -4 }, { -17217, 10, -4 }, { -15912, 10, -4 }, { -115, 10, -2 }, { 3107, 10, -4 }, { 1601, 10, -3 }, { 314, 10, -2 }, { -5254, 10, -3 }, { -39712, 10, -4 }, { -38892, 10, -4 }, { -33774, 10, -4 }, { -33674, 10, -4 }, { -4847, 10, -3 }, { 1409, 10, -4 }, { -35049, 10, -4 }, { 47932, 10, -4 }, { -7147, 10, -4 }, { 2303, 10, -4 }, { 19819, 10, -4 }, { -23106, 10, -4 }, { -13632, 10, -4 }, { -28286, 10, -4 } }, z { { -6123, 10, -4 }, { 15052, 10, -4 }, { 8816, 10, -4 }, { -19562, 10, -4 }, { 2415, 10, -3 }, { -32925, 10, -4 }, { 4177, 10, -4 }, { 781, 10, -3 }, { 77, 10, -4 }, { -562, 10, -3 }, { -7725, 10, -4 }, { -2373, 10, -4 }, { 3236, 10, -4 }, { -10297, 10, -4 }, { 12786, 10, -4 }, { -15685, 10, -4 }, { 606, 10, -3 }, { -2861, 10, -3 }, { 9557, 10, -4 }, { 10744, 10, -4 }, { 13039, 10, -4 }, { 879, 10, -4 }, { 3773, 10, -4 }, { 5129, 10, -4 }, { 7514, 10, -4 }, { 1912, 10, -4 }, { 3089, 10, -4 }, { -9042, 10, -4 }, { 14905, 10, -4 }, { -2707, 10, -4 }, { -293, 10, -4 }, { -3626, 10, -4 }, { -839, 10, -4 }, { -12542, 10, -4 }, { 1035, 10, -3 }, { -13057, 10, -4 }, { 9835, 10, -4 }, { -1867, 10, -4 }, { 2041, 10, -4 }, { -9239, 10, -4 }, { 16517, 10, -4 }, { -17718, 10, -4 }, { 4036, 10, -4 }, { -36545, 10, -4 }, { -27074, 10, -4 }, { 21153, 10, -4 }, { 17261, 10, -4 }, { -6896, 10, -4 }, { -3335, 10, -4 }, { 2462, 10, -4 }, { -20621, 10, -4 }, { 2104, 10, -3 }, { 8595, 10, -4 }, { -7373, 10, -4 }, { -16979, 10, -4 }, { -1266, 10, -3 }, { 12679, 10, -4 }, { 24607, 10, -4 }, { 16207, 10, -4 }, { -25784, 10, -4 }, { 16728, 10, -4 }, { -2918, 10, -4 }, { -21341, 10, -4 }, { 19543, 10, -4 }, { -7865, 10, -4 }, { -22201, 10, -4 }, { 1862, 10, -3 }, { 6229, 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 "0051260C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1223163, 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 { 111751, 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 { "10190108 129 18410867559916373811", "10930396 42 18265310951015194248", "11136257 43 18043516236935658728", "11227688 84 18268976632038863295", "11578080 2 17026263411428272087", "11828532 37 18118971536378336447", "11963148 33 18335127709658655123", "11991303 11 17313949756890073115", "12166972 35 17676488358656277820", "12422481 6 17418093264846732357", "13383661 66 18060432304052987270", "13617811 41 18333733533324522925", "13690498 29 18334857221460962445", "13782708 43 18060416881289027394", "14117953 113 18339631340009445351", "15274700 256 18411412931254208018", "16112460 7 18198909295554569873", "17909252 39 17986118405076255278", "19311894 1 18126271181132321439", "20028762 73 18200308952545701167", "20764821 26 18194690490813584631", "20775438 99 17838603814556346095", "21781051 124 18042415784151662003", "21814621 53 16056608599054213698", "22393880 68 18198342849486940310", "23559900 14 17619333317419043698", "3178227 256 18336550529386048787", "3737641 26 18270688558816768291", "469060 322 18337968795927350313", "5309563 4 18409724097919750129", "59755656 215 18335976511349462219", "6669772 16 18193273228920492848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71159, 10, -2 }, { 157, 10, -1 }, { 485, 10, -2 }, { 191, 10, -2 }, { 513, 10, -2 }, { 8, 10, -2 }, { 112, 10, -2 }, { -823, 10, -2 }, { 26, 10, -1 }, { 336, 10, -2 }, { -24, 10, -2 }, { -292, 10, -2 }, { -5, 10, -1 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1539006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 71, 54, 29, 41, 51, 22, 18, 48, 44, 76, 10, 59, 67, 50, 53, 42, 63, 47, 8, 52, 66, 65, 27, 37, 5, 61, 39, 60, 3, 38, 74, 9, 21, 33, 62, 58, 45, 4, 7, 69, 70, 23, 2, 25, 19, 26, 24, 13, 43, 15, 57, 56, 17, 34, 68, 49, 11, 64, 28, 46, 73, 31, 35, 30, 16, 36, 20, 72, 55, 40, 6, 12, 14, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.56", "10 -0.57", "11 -0.53", "12 -0.53", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.56", "18 0.28", "19 -0.14", "2 -0.36", "20 0.08", "21 0.14", "23 0.28", "24 0.08", "25 -0.15", "26 0.09", "27 0.08", "3 -0.68", "30 0.47", "31 0.05", "32 0.09", "33 0.03", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.08", "4 -0.68", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "53 0.15", "6 -0.68", "60 0.4", "61 0.4", "62 0.45", "63 0.15", "64 0.15", "65 0.45", "66 0.15", "67 0.15", "68 0.45", "7 -0.16", "8 -0.68", "9 -0.53" } }, { 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 { 82, 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 { "22", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 donor", "3 23 28 29 hydrophobe", "6 1 13 14 15 16 17 rings", "6 19 20 24 25 26 27 rings", "6 33 34 35 36 37 38 rings", "6 7 24 26 30 31 32 rings" } } }, count { heavy-atom 38, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 48 } } }