PC-Compounds ::= { { id { id cid 71499572 }, 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, 70, 71, 72, 73, 74, 75, 76, 77 }, element { 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 17, 24, 14, 17, 21, 30, 33, 11, 14, 19, 21, 27, 58, 9, 10, 11, 17, 12, 36, 37, 13, 38, 39, 16, 14, 18, 40, 15, 41, 42, 16, 43, 44, 45, 21, 46, 47, 20, 48, 49, 22, 50, 51, 23, 52, 53, 25, 54, 55, 28, 56, 57, 26, 59, 60, 29, 61, 62, 30, 63, 64, 65, 66, 67, 31, 68, 69, 32, 70, 71, 72, 34, 73, 34, 35, 74, 75, 76, 77 }, order { single, single, double, double, double, 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, single, single, single, single, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 14, bottom 18, below 40, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -23866, 10, -4 }, { 134, 10, -2 }, { -4149, 10, -4 }, { -32872, 10, -4 }, { -52564, 10, -4 }, { 16115, 10, -4 }, { -3154, 10, -3 }, { -396, 10, -3 }, { -9513, 10, -4 }, { -7739, 10, -4 }, { 10991, 10, -4 }, { -6275, 10, -4 }, { -756, 10, -4 }, { 8608, 10, -4 }, { 14363, 10, -4 }, { 18951, 10, -4 }, { -10373, 10, -4 }, { -11338, 10, -4 }, { 30354, 10, -4 }, { 39054, 10, -4 }, { -26335, 10, -4 }, { 53875, 10, -4 }, { 62723, 10, -4 }, { -31216, 10, -4 }, { 77767, 10, -4 }, { 86119, 10, -4 }, { -45612, 10, -4 }, { -45937, 10, -4 }, { 10092, 10, -3 }, { -52973, 10, -4 }, { 109322, 10, -4 }, { -60344, 10, -4 }, { -59752, 10, -4 }, { -64748, 10, -4 }, { -60699, 10, -4 }, { -5114, 10, -4 }, { -2036, 10, -3 }, { -4771, 10, -4 }, { -18568, 10, -4 }, { -11171, 10, -4 }, { -3341, 10, -4 }, { -4343, 10, -4 }, { 18423, 10, -4 }, { 18732, 10, -4 }, { 29724, 10, -4 }, { -8245, 10, -4 }, { -7076, 10, -4 }, { 31495, 10, -4 }, { 33792, 10, -4 }, { 37942, 10, -4 }, { 35588, 10, -4 }, { 55023, 10, -4 }, { 57434, 10, -4 }, { 59377, 10, -4 }, { 61052, 10, -4 }, { -27743, 10, -4 }, { -29622, 10, -4 }, { -25318, 10, -4 }, { 81102, 10, -4 }, { 79541, 10, -4 }, { 82477, 10, -4 }, { 84855, 10, -4 }, { -46436, 10, -4 }, { -50021, 10, -4 }, { -51873, 10, -4 }, { -49501, 10, -4 }, { -47663, 10, -4 }, { 102213, 10, -4 }, { 10457, 10, -3 }, { 108511, 10, -4 }, { 106128, 10, -4 }, { 119862, 10, -4 }, { -62309, 10, -4 }, { -70807, 10, -4 }, { -50721, 10, -4 }, { -65939, 10, -4 }, { -66154, 10, -4 } }, y { { 25554, 10, -4 }, { -11107, 10, -4 }, { 31096, 10, -4 }, { -1021, 10, -3 }, { -14417, 10, -4 }, { 7248, 10, -4 }, { -3046, 10, -3 }, { 16373, 10, -4 }, { 2171, 10, -4 }, { 22173, 10, -4 }, { 1637, 10, -3 }, { -377, 10, -3 }, { 35476, 10, -4 }, { -3033, 10, -4 }, { 34114, 10, -4 }, { 24685, 10, -4 }, { 25237, 10, -4 }, { -18187, 10, -4 }, { 7915, 10, -4 }, { -713, 10, -4 }, { -1888, 10, -3 }, { -206, 10, -4 }, { -926, 10, -3 }, { 33609, 10, -4 }, { -8572, 10, -4 }, { -1734, 10, -3 }, { -33729, 10, -4 }, { 32919, 10, -4 }, { -16981, 10, -4 }, { -27941, 10, -4 }, { -25414, 10, -4 }, { -33537, 10, -4 }, { -11346, 10, -4 }, { -22761, 10, -4 }, { 2924, 10, -4 }, { -41, 10, -2 }, { 2052, 10, -4 }, { 15108, 10, -4 }, { 23509, 10, -4 }, { 2132, 10, -4 }, { 39163, 10, -4 }, { 43035, 10, -4 }, { 30517, 10, -4 }, { 44015, 10, -4 }, { 24791, 10, -4 }, { -23773, 10, -4 }, { -23464, 10, -4 }, { 4268, 10, -4 }, { 1831, 10, -3 }, { 2397, 10, -4 }, { -11115, 10, -4 }, { -3113, 10, -4 }, { 10136, 10, -4 }, { -19641, 10, -4 }, { -6703, 10, -4 }, { 43981, 10, -4 }, { 2984, 10, -3 }, { -37021, 10, -4 }, { 1841, 10, -4 }, { -11585, 10, -4 }, { -27675, 10, -4 }, { -13893, 10, -4 }, { -44645, 10, -4 }, { -29962, 10, -4 }, { 38971, 10, -4 }, { 22571, 10, -4 }, { 36479, 10, -4 }, { -20676, 10, -4 }, { -6646, 10, -4 }, { -2176, 10, -3 }, { -35883, 10, -4 }, { -25023, 10, -4 }, { -44062, 10, -4 }, { -23279, 10, -4 }, { 7274, 10, -4 }, { 8405, 10, -4 }, { 4408, 10, -4 } }, z { { -4492, 10, -4 }, { -22001, 10, -4 }, { -15179, 10, -4 }, { -19114, 10, -4 }, { 4933, 10, -4 }, { -7972, 10, -4 }, { -7787, 10, -4 }, { 4062, 10, -4 }, { 293, 10, -3 }, { 17877, 10, -4 }, { 1458, 10, -4 }, { -10715, 10, -4 }, { 2052, 10, -3 }, { -13958, 10, -4 }, { 19301, 10, -4 }, { 855, 10, -3 }, { -6424, 10, -4 }, { -11502, 10, -4 }, { -11526, 10, -4 }, { -2432, 10, -4 }, { -13377, 10, -4 }, { -628, 10, -3 }, { 2353, 10, -4 }, { -1376, 10, -3 }, { -448, 10, -4 }, { 8903, 10, -4 }, { -8082, 10, -4 }, { -10298, 10, -4 }, { 5076, 10, -4 }, { 3653, 10, -4 }, { 14532, 10, -4 }, { 1383, 10, -3 }, { 16048, 10, -4 }, { 21879, 10, -4 }, { 19443, 10, -4 }, { 10817, 10, -4 }, { 4595, 10, -4 }, { 25756, 10, -4 }, { 18995, 10, -4 }, { -18571, 10, -4 }, { 30514, 10, -4 }, { 13425, 10, -4 }, { 28838, 10, -4 }, { 17562, 10, -4 }, { 7291, 10, -4 }, { -2582, 10, -4 }, { -20122, 10, -4 }, { -21819, 10, -4 }, { -11965, 10, -4 }, { 8019, 10, -4 }, { -2886, 10, -4 }, { -16794, 10, -4 }, { -5441, 10, -4 }, { 1137, 10, -4 }, { 12896, 10, -4 }, { -13134, 10, -4 }, { -23925, 10, -4 }, { -316, 10, -3 }, { 438, 10, -4 }, { -10846, 10, -4 }, { 8472, 10, -4 }, { 19237, 10, -4 }, { -8058, 10, -4 }, { -17375, 10, -4 }, { -17206, 10, -4 }, { -10691, 10, -4 }, { -87, 10, -4 }, { -5164, 10, -4 }, { 5284, 10, -4 }, { 24819, 10, -4 }, { 14339, 10, -4 }, { 11609, 10, -4 }, { 15287, 10, -4 }, { 30812, 10, -4 }, { 20601, 10, -4 }, { 11552, 10, -4 }, { 28813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442FF3400000001" }, { 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 { 416832, 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 { 55854, 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 { "10190206 1 12757146879016275022", "11136131 41 17409924060830234617", "12107183 9 17917161618728351755", "12422481 6 18129947905112507289", "12539745 222 18186518787214803742", "13383668 254 15769478899400195658", "14675019 173 18187087291067750261", "19246450 95 17988931054588529683", "21639891 77 18413102853427487408", "21927370 108 18408324368188779526", "25223398 141 18334014986885121237", "3552219 110 18339371850769901660", "5104073 3 17628368365753850363", "513202 73 18333736840428247937", "5372103 7 11743576348954760707", "59584819 82 18188200985247717690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68097, 10, -2 }, { 2298, 10, -2 }, { 513, 10, -2 }, { 209, 10, -2 }, { 6852, 10, -2 }, { 191, 10, -2 }, { 41, 10, -2 }, { -3043, 10, -2 }, { 1316, 10, -2 }, { -644, 10, -2 }, { 92, 10, -2 }, { -202, 10, -2 }, { 31, 10, -2 }, { 77, 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 { 1397055, 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 { 3883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 55, 40, 32, 75, 74, 94, 36, 51, 9, 89, 70, 13, 43, 20, 72, 52, 66, 48, 85, 23, 82, 54, 99, 7, 97, 50, 68, 22, 37, 78, 26, 67, 61, 39, 63, 4, 80, 79, 77, 56, 73, 84, 34, 29, 5, 10, 96, 101, 71, 64, 93, 19, 8, 90, 28, 35, 83, 100, 57, 16, 81, 46, 42, 98, 31, 65, 91, 49, 27, 58, 53, 95, 88, 17, 62, 76, 92, 87, 59, 60, 6, 47, 69, 102, 33, 41, 38, 30, 25, 86, 15, 18, 44, 21, 24, 45, 14, 12, 2, 11, 3 } } } } }, 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 { "28", "1 -0.43", "11 -0.03", "12 0.06", "14 0.57", "15 0.14", "16 -0.29", "17 0.66", "18 0.06", "19 0.3", "2 -0.57", "21 0.57", "24 0.28", "27 0.48", "3 -0.57", "30 -0.04", "32 -0.15", "33 -0.04", "34 -0.15", "35 0.18", "4 -0.57", "45 0.15", "5 -0.28", "58 0.37", "6 -0.47", "7 -0.73", "73 0.15", "74 0.15", "8 0.2" } }, { 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 { 162, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 20 22 23 hydrophobe", "3 25 26 29 hydrophobe", "5 5 30 32 33 34 rings", "6 6 8 9 11 12 14 rings", "6 8 10 11 13 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }