PC-Compounds ::= { { id { id cid 60601098 }, 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 { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 2, 3, 5, 14, 21, 9, 10, 11, 12, 13, 18, 21, 46, 24, 27, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 37, 38, 16, 17, 39, 40, 41, 18, 42, 19, 43, 20, 20, 44, 45, 22, 23, 47, 48, 24, 49, 50, 25, 26, 51, 28, 52, 28, 53, 54 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 24589, 10, -4 }, { 19733, 10, -4 }, { 33839, 10, -4 }, { -39275, 10, -4 }, { 30984, 10, -4 }, { 36051, 10, -4 }, { -25107, 10, -4 }, { -27212, 10, -4 }, { 21886, 10, -4 }, { 37554, 10, -4 }, { 29733, 10, -4 }, { 45099, 10, -4 }, { 4326, 10, -3 }, { 1057, 10, -3 }, { 33894, 10, -4 }, { -1728, 10, -4 }, { 11789, 10, -4 }, { -12806, 10, -4 }, { 711, 10, -4 }, { -11586, 10, -4 }, { -37241, 10, -4 }, { -48479, 10, -4 }, { -49287, 10, -4 }, { -36816, 10, -4 }, { -35807, 10, -4 }, { -24193, 10, -4 }, { -16067, 10, -4 }, { -14087, 10, -4 }, { 13683, 10, -4 }, { 17699, 10, -4 }, { 44727, 10, -4 }, { 30102, 10, -4 }, { 22499, 10, -4 }, { 37264, 10, -4 }, { 5334, 10, -3 }, { 49524, 10, -4 }, { 51491, 10, -4 }, { 47669, 10, -4 }, { 24821, 10, -4 }, { 31045, 10, -4 }, { 38935, 10, -4 }, { -2769, 10, -4 }, { 2127, 10, -3 }, { 1675, 10, -4 }, { -19697, 10, -4 }, { -25152, 10, -4 }, { -57886, 10, -4 }, { -47083, 10, -4 }, { -57977, 10, -4 }, { -51028, 10, -4 }, { -43739, 10, -4 }, { -23013, 10, -4 }, { -8472, 10, -4 }, { -4936, 10, -4 } }, y { { -19947, 10, -4 }, { -17522, 10, -4 }, { -30733, 10, -4 }, { -18534, 10, -4 }, { -5384, 10, -4 }, { 17956, 10, -4 }, { -12623, 10, -4 }, { 16929, 10, -4 }, { 6407, 10, -4 }, { -6537, 10, -4 }, { 19077, 10, -4 }, { 6381, 10, -4 }, { 30241, 10, -4 }, { -22009, 10, -4 }, { 42201, 10, -4 }, { -16491, 10, -4 }, { -29168, 10, -4 }, { -18133, 10, -4 }, { -30807, 10, -4 }, { -25292, 10, -4 }, { -13214, 10, -4 }, { -5935, 10, -4 }, { 8756, 10, -4 }, { 16605, 10, -4 }, { 22968, 10, -4 }, { 30128, 10, -4 }, { 23985, 10, -4 }, { 30696, 10, -4 }, { 5335, 10, -4 }, { 7433, 10, -4 }, { -14806, 10, -4 }, { -8387, 10, -4 }, { 27285, 10, -4 }, { 20952, 10, -4 }, { 7647, 10, -4 }, { 5466, 10, -4 }, { 32157, 10, -4 }, { 29218, 10, -4 }, { 4013, 10, -3 }, { 45516, 10, -4 }, { 50679, 10, -4 }, { -10877, 10, -4 }, { -33532, 10, -4 }, { -3638, 10, -3 }, { -26998, 10, -4 }, { -7628, 10, -4 }, { -11021, 10, -4 }, { -681, 10, -3 }, { 13466, 10, -4 }, { 9374, 10, -4 }, { 22445, 10, -4 }, { 35245, 10, -4 }, { 2409, 10, -3 }, { 36196, 10, -4 } }, z { { 13732, 10, -4 }, { 27147, 10, -4 }, { 10987, 10, -4 }, { -15778, 10, -4 }, { 7385, 10, -4 }, { -8627, 10, -4 }, { 2078, 10, -4 }, { -8134, 10, -4 }, { 7965, 10, -4 }, { -5945, 10, -4 }, { 4594, 10, -4 }, { -9049, 10, -4 }, { -11941, 10, -4 }, { 3202, 10, -4 }, { -12207, 10, -4 }, { 6795, 10, -4 }, { -8708, 10, -4 }, { -1521, 10, -4 }, { -17026, 10, -4 }, { -13432, 10, -4 }, { -4901, 10, -4 }, { 2312, 10, -4 }, { -1875, 10, -4 }, { 1374, 10, -4 }, { 1364, 10, -3 }, { 1632, 10, -3 }, { -5173, 10, -4 }, { 6786, 10, -4 }, { 793, 10, -4 }, { 1803, 10, -3 }, { -5911, 10, -4 }, { -13752, 10, -4 }, { 4914, 10, -4 }, { 12365, 10, -4 }, { -19, 10, -2 }, { -19042, 10, -4 }, { -4943, 10, -4 }, { -21934, 10, -4 }, { -17986, 10, -4 }, { -2175, 10, -4 }, { -16981, 10, -4 }, { 16048, 10, -4 }, { -11719, 10, -4 }, { -263, 10, -2 }, { -2037, 10, -3 }, { 10945, 10, -4 }, { -98, 10, -4 }, { 13153, 10, -4 }, { 2881, 10, -4 }, { -12696, 10, -4 }, { 21019, 10, -4 }, { 25823, 10, -4 }, { -12922, 10, -4 }, { 8663, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CB30A00000001" }, { 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 { 537188, 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 { 4569, 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 { "10616163 171 18341614772321488673", "10670039 82 18343584027484857422", "10759866 29 18334857220901195216", "10871710 139 18122909986574492063", "11513181 2 18201729495466240526", "12422481 6 17189505613708932394", "12633257 1 18048595915540403755", "12788726 201 18200312263611720973", "12978246 48 18197213646660868649", "13122387 1 17980762627796412473", "13583140 156 17388825167474725683", "13590594 115 17827636955485617706", "14114211 80 17986132892105809563", "14117953 113 17689991233360891821", "14251757 17 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}, { 209, 10, -2 }, { -47, 10, -2 }, { 501, 10, -2 }, { 134, 10, -2 }, { -232, 10, -2 }, { 85, 10, -2 }, { -67, 10, -2 }, { -46, 10, -2 }, { -337, 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 { 1123187, 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 { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 88, 74, 39, 47, 101, 81, 19, 135, 24, 87, 17, 99, 103, 86, 26, 120, 92, 110, 132, 44, 52, 14, 118, 89, 95, 127, 36, 82, 129, 125, 115, 75, 106, 22, 105, 131, 123, 104, 124, 55, 76, 134, 121, 51, 5, 32, 27, 84, 91, 58, 112, 122, 114, 79, 12, 34, 64, 37, 117, 41, 126, 63, 11, 67, 8, 69, 23, 111, 96, 72, 49, 45, 10, 43, 68, 42, 70, 102, 66, 59, 128, 33, 93, 53, 85, 77, 15, 35, 6, 18, 62, 38, 25, 100, 56, 48, 54, 78, 4, 90, 97, 2, 80, 7, 61, 107, 83, 16, 40, 65, 109, 50, 94, 28, 116, 73, 3, 57, 98, 13, 71, 130, 30, 60, 31, 20, 119, 46, 21, 133, 29, 113, 108, 9 } } } } }, 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 1.45", "10 0.36", "11 0.27", "12 0.27", "13 0.27", "14 -0.01", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.57", "22 0.06", "23 0.14", "24 0.17", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "3 -0.65", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "5 -0.85", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.55", "8 -0.62", "9 0.36" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 14 16 17 18 19 20 rings", "6 5 6 9 10 11 12 rings", "6 8 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 8 } } }