PC-Compounds ::= { { id { id cid 71149993 }, 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 { f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { 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, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 15, below 33, parity any, 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 }, conformers { { x { { 40098, 10, -4 }, { -16752, 10, -4 }, { 19427, 10, -4 }, { -19936, 10, -4 }, { 13903, 10, -4 }, { -42732, 10, -4 }, { -7219, 10, -4 }, { 20768, 10, -4 }, { -3136, 10, -3 }, { 16718, 10, -4 }, { -3116, 10, -3 }, { 3507, 10, -3 }, { -44355, 10, -4 }, { 4338, 10, -4 }, { -18732, 10, -4 }, { 38511, 10, -4 }, { -44382, 10, -4 }, { 34154, 10, -4 }, { -3115, 10, -3 }, { 24904, 10, -4 }, { -19809, 10, -4 }, { 39163, 10, -4 }, { -29982, 10, -4 }, { 21047, 10, -4 }, { -7596, 10, -4 }, { 35201, 10, -4 }, { -17746, 10, -4 }, { 26179, 10, -4 }, { -6572, 10, -4 }, { 13916, 10, -4 }, { -30418, 10, -4 }, { 24863, 10, -4 }, { -31976, 10, -4 }, { 36422, 10, -4 }, { 42039, 10, -4 }, { -53216, 10, -4 }, { -45032, 10, -4 }, { 1965, 10, -4 }, { 6548, 10, -4 }, { -16487, 10, -4 }, { -21017, 10, -4 }, { 49309, 10, -4 }, { 33398, 10, -4 }, { -52489, 10, -4 }, { -46192, 10, -4 }, { -9445, 10, -4 }, { 22308, 10, -4 }, { -41988, 10, -4 }, { 4623, 10, -3 }, { -38625, 10, -4 }, { 13982, 10, -4 }, { 1132, 10, -4 }, { 23124, 10, -4 }, { 2936, 10, -4 } }, y { { -36826, 10, -4 }, { -50543, 10, -4 }, { 1407, 10, -3 }, { 3983, 10, -4 }, { 41863, 10, -4 }, { 29728, 10, -4 }, { 30134, 10, -4 }, { 21281, 10, -4 }, { 9292, 10, -4 }, { 35715, 10, -4 }, { 2441, 10, -3 }, { 20569, 10, -4 }, { 3313, 10, -4 }, { 36887, 10, -4 }, { 31056, 10, -4 }, { 6061, 10, -4 }, { -11697, 10, -4 }, { -2906, 10, -4 }, { -17709, 10, -4 }, { 1497, 10, -4 }, { -9661, 10, -4 }, { -15962, 10, -4 }, { -31578, 10, -4 }, { -6909, 10, -4 }, { -15379, 10, -4 }, { -24384, 10, -4 }, { -3728, 10, -3 }, { -19845, 10, -4 }, { -29181, 10, -4 }, { 16853, 10, -4 }, { 6951, 10, -4 }, { 41263, 10, -4 }, { 26971, 10, -4 }, { 26631, 10, -4 }, { 24318, 10, -4 }, { 7763, 10, -4 }, { 5068, 10, -4 }, { 47546, 10, -4 }, { 3298, 10, -3 }, { 26588, 10, -4 }, { 41625, 10, -4 }, { 517, 10, -3 }, { 2912, 10, -4 }, { -16353, 10, -4 }, { -13633, 10, -4 }, { 34221, 10, -4 }, { 42952, 10, -4 }, { 27845, 10, -4 }, { -19624, 10, -4 }, { -38013, 10, -4 }, { -3463, 10, -4 }, { -9127, 10, -4 }, { -26395, 10, -4 }, { -33614, 10, -4 } }, z { { 8889, 10, -4 }, { -8443, 10, -4 }, { 6428, 10, -4 }, { -2082, 10, -4 }, { -15746, 10, -4 }, { 9346, 10, -4 }, { 2, 10, -4 }, { -5916, 10, -4 }, { 4809, 10, -4 }, { -3178, 10, -4 }, { 2903, 10, -4 }, { -1124, 10, -3 }, { -553, 10, -4 }, { 5743, 10, -4 }, { 8877, 10, -4 }, { -1436, 10, -3 }, { 2046, 10, -4 }, { -313, 10, -3 }, { -1737, 10, -4 }, { 6427, 10, -4 }, { -3451, 10, -4 }, { -2271, 10, -4 }, { -3344, 10, -4 }, { 16901, 10, -4 }, { -7107, 10, -4 }, { 8123, 10, -4 }, { -6871, 10, -4 }, { 17723, 10, -4 }, { -8789, 10, -4 }, { -13289, 10, -4 }, { 1551, 10, -3 }, { 1638, 10, -4 }, { -7732, 10, -4 }, { -20255, 10, -4 }, { -3626, 10, -4 }, { 4096, 10, -4 }, { -11372, 10, -4 }, { 688, 10, -3 }, { 15747, 10, -4 }, { 18647, 10, -4 }, { 10792, 10, -4 }, { -16018, 10, -4 }, { -23537, 10, -4 }, { -3675, 10, -4 }, { 12688, 10, -4 }, { -9068, 10, -4 }, { -20497, 10, -4 }, { 1886, 10, -3 }, { -9675, 10, -4 }, { -1909, 10, -4 }, { 24407, 10, -4 }, { -8724, 10, -4 }, { 25828, 10, -4 }, { -11595, 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 "043DA9A900000001" }, { 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 { 701952, 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 { 60958, 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 { "10721379 63 16042753966934941487", "10940486 97 18412818106271383062", "11014199 57 18339634672218582898", "11578080 2 17536279847173446975", "12553582 1 18052532459315548347", "13122387 1 18340205305588350073", "13140716 1 18269550533705611209", "14117953 113 17833830469867113925", "14178342 30 18196355138738740464", "14647877 51 16323430096623546706", "15297060 5 17986681372013782800", "15403338 16 16736923585152561881", "15439362 3 15599754582122005672", "16728300 4 16814038876601383811", "17093844 170 17548979953719414396", "17909252 39 17555483934766603708", "19319366 153 18041571324871755994", "19930381 70 17403171994346648319", "20764821 26 18052271604339422951", "22113638 7 18338231549014704661", "229767 44 17761479297655851282", "23559900 14 18059027188369523351", "238 59 17828204633949858642", "238918 7 17406250154490030906", "3027735 51 17402307301434692109", "340366 18 18264205820462022057", "463206 1 17545888586567765249", "7097593 13 18337381738185008006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5538, 10, -1 }, { 852, 10, -2 }, { 645, 10, -2 }, { 127, 10, -2 }, { 168, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 192, 10, -2 }, { -2, 10, -2 }, { 84, 10, -2 }, { -43, 10, -2 }, { -106, 10, -2 }, { 11, 10, -2 }, { -296, 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 { 1192192, 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 { 3052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 30, 5, 43, 113, 46, 77, 107, 93, 72, 110, 10, 116, 89, 115, 80, 91, 112, 39, 130, 106, 63, 12, 121, 52, 95, 42, 41, 125, 69, 3, 25, 19, 26, 138, 15, 2, 127, 51, 27, 131, 55, 141, 109, 81, 102, 140, 120, 60, 99, 100, 108, 83, 74, 56, 28, 98, 136, 128, 33, 35, 85, 53, 76, 111, 31, 50, 134, 49, 32, 4, 17, 86, 62, 96, 79, 104, 54, 59, 47, 82, 101, 126, 94, 73, 7, 70, 75, 14, 22, 18, 16, 9, 61, 92, 64, 114, 20, 29, 88, 21, 119, 71, 24, 78, 137, 117, 103, 8, 133, 97, 45, 123, 48, 6, 122, 13, 124, 132, 11, 139, 65, 129, 57, 68, 90, 23, 135, 44, 37, 38, 34, 67, 66, 84, 58, 40, 118, 105, 36, 87 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }