PC-Compounds ::= { { id { id cid 50904123 }, 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, 69 }, element { s, s, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37 }, aid2 { 3, 4, 8, 16, 16, 20, 15, 34, 37, 35, 37, 13, 14, 15, 17, 47, 11, 12, 15, 38, 13, 39, 40, 14, 41, 42, 43, 44, 45, 46, 18, 24, 48, 49, 21, 50, 22, 25, 26, 27, 21, 23, 51, 28, 29, 30, 31, 32, 33, 52, 53, 54, 55, 56, 57, 58, 59, 60, 30, 61, 31, 62, 63, 64, 34, 65, 36, 66, 35, 36, 67, 68, 69 }, order { double, double, single, single, single, single, double, single, single, single, single, single, 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, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, 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, 69 }, conformers { { x { { -27742, 10, -4 }, { 149, 10, -4 }, { -23845, 10, -4 }, { -33568, 10, -4 }, { -40621, 10, -4 }, { 1336, 10, -3 }, { 22414, 10, -4 }, { -37967, 10, -4 }, { -40411, 10, -4 }, { -51433, 10, -4 }, { -55487, 10, -4 }, { -43722, 10, -4 }, { -43906, 10, -4 }, { -32521, 10, -4 }, { -43552, 10, -4 }, { -13669, 10, -4 }, { -33067, 10, -4 }, { -11381, 10, -4 }, { 63538, 10, -4 }, { 9241, 10, -4 }, { 1891, 10, -4 }, { 49391, 10, -4 }, { 22932, 10, -4 }, { -18251, 10, -4 }, { 70106, 10, -4 }, { 72158, 10, -4 }, { 65579, 10, -4 }, { 46475, 10, -4 }, { 39078, 10, -4 }, { 33247, 10, -4 }, { 25849, 10, -4 }, { -9842, 10, -4 }, { -12968, 10, -4 }, { 37, 10, -2 }, { 887, 10, -3 }, { 785, 10, -4 }, { 25191, 10, -4 }, { -60587, 10, -4 }, { -63413, 10, -4 }, { -59811, 10, -4 }, { -39568, 10, -4 }, { -50841, 10, -4 }, { -36373, 10, -4 }, { -47859, 10, -4 }, { -28305, 10, -4 }, { -24621, 10, -4 }, { -43773, 10, -4 }, { -35637, 10, -4 }, { -36479, 10, -4 }, { -18763, 10, -4 }, { 5769, 10, -4 }, { 70459, 10, -4 }, { 64474, 10, -4 }, { 8041, 10, -3 }, { 68032, 10, -4 }, { 72561, 10, -4 }, { 82491, 10, -4 }, { 60453, 10, -4 }, { 61908, 10, -4 }, { 76205, 10, -4 }, { 5431, 10, -3 }, { 40773, 10, -4 }, { 31168, 10, -4 }, { 17968, 10, -4 }, { -13738, 10, -4 }, { -19539, 10, -4 }, { 4901, 10, -4 }, { 31945, 10, -4 }, { 30212, 10, -4 } }, y { { 35775, 10, -4 }, { 27144, 10, -4 }, { 40017, 10, -4 }, { 45092, 10, -4 }, { -12267, 10, -4 }, { -33148, 10, -4 }, { -30519, 10, -4 }, { 22077, 10, -4 }, { -25078, 10, -4 }, { -38, 10, -2 }, { 7826, 10, -4 }, { 1008, 10, -4 }, { 17327, 10, -4 }, { 10819, 10, -4 }, { -13962, 10, -4 }, { 28382, 10, -4 }, { -36399, 10, -4 }, { 23296, 10, -4 }, { 4885, 10, -4 }, { 19784, 10, -4 }, { 18315, 10, -4 }, { 8766, 10, -4 }, { 16024, 10, -4 }, { -34791, 10, -4 }, { -1639, 10, -4 }, { 17287, 10, -4 }, { -5427, 10, -4 }, { 17892, 10, -4 }, { 3269, 10, -4 }, { 21521, 10, -4 }, { 6899, 10, -4 }, { -34835, 10, -4 }, { -33259, 10, -4 }, { -33335, 10, -4 }, { -31835, 10, -4 }, { -31754, 10, -4 }, { -31356, 10, -4 }, { -8869, 10, -4 }, { 13505, 10, -4 }, { 4225, 10, -4 }, { -7219, 10, -4 }, { 6149, 10, -4 }, { 12327, 10, -4 }, { 25795, 10, -4 }, { 14623, 10, -4 }, { 5588, 10, -4 }, { -25737, 10, -4 }, { -37724, 10, -4 }, { -45328, 10, -4 }, { 2325, 10, -3 }, { 13899, 10, -4 }, { 5275, 10, -4 }, { -10493, 10, -4 }, { -4761, 10, -4 }, { 22257, 10, -4 }, { 24696, 10, -4 }, { 14408, 10, -4 }, { -14889, 10, -4 }, { -1506, 10, -4 }, { -7775, 10, -4 }, { 22329, 10, -4 }, { -3889, 10, -4 }, { 2867, 10, -3 }, { 2392, 10, -4 }, { -35997, 10, -4 }, { -33266, 10, -4 }, { -30573, 10, -4 }, { -39808, 10, -4 }, { -22134, 10, -4 } }, z { { 3978, 10, -4 }, { 6345, 10, -4 }, { 17248, 10, -4 }, { -5431, 10, -4 }, { -15069, 10, -4 }, { -17536, 10, -4 }, { 4642, 10, -4 }, { 5279, 10, -4 }, { 4369, 10, -4 }, { 4477, 10, -4 }, { -4601, 10, -4 }, { 16785, 10, -4 }, { -7543, 10, -4 }, { 13393, 10, -4 }, { -3262, 10, -4 }, { -3692, 10, -4 }, { -802, 10, -4 }, { -16289, 10, -4 }, { 4193, 10, -4 }, { -616, 10, -3 }, { -17717, 10, -4 }, { 1499, 10, -4 }, { -3548, 10, -4 }, { 102, 10, -3 }, { -8366, 10, -4 }, { 8103, 10, -4 }, { 15786, 10, -4 }, { -8639, 10, -4 }, { 9115, 10, -4 }, { -11162, 10, -4 }, { 6592, 10, -4 }, { -10135, 10, -4 }, { 13959, 10, -4 }, { -7952, 10, -4 }, { 4712, 10, -4 }, { 15892, 10, -4 }, { -9484, 10, -4 }, { 7821, 10, -4 }, { 456, 10, -4 }, { -14014, 10, -4 }, { 22693, 10, -4 }, { 23388, 10, -4 }, { -13656, 10, -4 }, { -13244, 10, -4 }, { 22755, 10, -4 }, { 7899, 10, -4 }, { 13926, 10, -4 }, { -11373, 10, -4 }, { 4554, 10, -4 }, { -24199, 10, -4 }, { -26814, 10, -4 }, { -16857, 10, -4 }, { -11544, 10, -4 }, { -631, 10, -3 }, { 16962, 10, -4 }, { 44, 10, -4 }, { 10365, 10, -4 }, { 13693, 10, -4 }, { 25343, 10, -4 }, { 17157, 10, -4 }, { -14715, 10, -4 }, { 17082, 10, -4 }, { -19089, 10, -4 }, { 12581, 10, -4 }, { -20191, 10, -4 }, { 22623, 10, -4 }, { 25851, 10, -4 }, { -11238, 10, -4 }, { -1263, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3B00000001" }, { 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 { 888775, 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 { 61072, 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 { "10815517 723 18336546109759036932", "10864689 126 17617383875077111110", "10939801 23 18192430990835648328", "11136131 41 18190171305283160346", "11513181 2 18129943373495379551", "12156800 1 18191616162298164286", "12422481 6 18408318887478603074", "12522641 33 18118110382983253301", "12788726 201 18121511399821884380", "13111901 25 18189607256224020426", "13122387 1 16319216764234567807", "13642711 20 16701722930669163546", "14068700 675 17914331540423055575", "14279260 333 17749097929533531722", "14394314 77 18342461426925671297", "14647877 51 18196939876956012614", "14725015 67 18049159166701347987", "15001296 14 18117274980676226312", "15264996 142 17968394402342727346", "15297060 5 18201722864327112843", "15326923 133 18057331578605418126", "15968369 153 18200034074722900278", "16112460 7 18127141779381236185", "17627616 140 18262232214365511763", "19311894 1 18265895954744925843", "20721686 56 18408608041862230763", "20764821 26 18119526527213311555", "21133410 38 18057892347157960321", "21133410 90 17416407769282132547", "21796203 349 17827960434842154673", "238918 7 18272660064537738518", "338550 245 18334581243846562078", "373842 8 18336541613002748090", "4144715 1 18334866047455939906", "4403749 210 18336533967971867660", "463206 1 18265619965005233809", "5085150 59 18411689980874291392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72983, 10, -2 }, { 1423, 10, -2 }, { 643, 10, -2 }, { 156, 10, -2 }, { 1903, 10, -2 }, { 244, 10, -2 }, { -3, 10, -2 }, { -424, 10, -2 }, { -241, 10, -2 }, { -527, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { -28, 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 { 1554509, 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 { 4104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 147, 2, 97, 161, 121, 150, 66, 82, 6, 32, 64, 20, 103, 53, 98, 120, 148, 137, 134, 9, 39, 115, 4, 73, 35, 104, 77, 163, 58, 118, 155, 78, 93, 159, 156, 129, 65, 55, 71, 145, 126, 56, 5, 114, 94, 144, 43, 3, 75, 165, 47, 133, 100, 131, 15, 37, 74, 99, 140, 124, 143, 154, 40, 68, 149, 86, 7, 160, 44, 48, 42, 158, 60, 24, 138, 101, 59, 22, 152, 119, 139, 51, 151, 141, 142, 25, 123, 135, 50, 49, 127, 41, 54, 62, 30, 109, 36, 10, 132, 70, 157, 28, 108, 106, 45, 91, 76, 96, 63, 162, 102, 164, 130, 107, 125, 12, 80, 117, 136, 69, 18, 79, 57, 112, 23, 61, 85, 110, 122, 116, 72, 38, 128, 153, 111, 113, 31, 89, 92, 8, 11, 83, 14, 46, 88, 81, 19, 105, 26, 84, 146, 13, 33, 52, 27, 34, 95, 16, 17, 21, 87, 29, 67 } } } } }, 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 { "42", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 0.14", "2 -0.08", "20 -0.01", "21 -0.15", "22 -0.14", "23 0.05", "24 -0.14", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.08", "36 -0.15", "37 0.56", "4 -0.65", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "6 -0.36", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.36", "8 -0.85", "9 -0.73" } }, { 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 { 98, 10, -1 } }, { 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "4 19 25 26 27 hydrophobe", "5 2 16 18 20 21 rings", "5 6 7 34 35 37 rings", "6 22 23 28 29 30 31 rings", "6 24 32 33 34 35 36 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }