PC-Compounds ::= { { id { id cid 60506428 }, 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 }, element { o, o, n, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 26, 29, 9, 10, 14, 13, 15, 41, 18, 22, 49, 7, 8, 11, 30, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 12, 13, 15, 17, 16, 18, 39, 40, 19, 42, 43, 44, 20, 45, 21, 46, 21, 47, 48, 23, 50, 51, 24, 25, 26, 52, 27, 53, 28, 28, 54, 55, 56, 57, 58 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 25293, 10, -4 }, { 45126, 10, -4 }, { 108, 10, -3 }, { -54402, 10, -4 }, { 34884, 10, -4 }, { -23656, 10, -4 }, { -10325, 10, -4 }, { -23643, 10, -4 }, { 1559, 10, -4 }, { -11283, 10, -4 }, { -35612, 10, -4 }, { -38643, 10, -4 }, { -4548, 10, -3 }, { 12789, 10, -4 }, { -50477, 10, -4 }, { -47391, 10, -4 }, { -32437, 10, -4 }, { 24751, 10, -4 }, { -56436, 10, -4 }, { -38285, 10, -4 }, { -501, 10, -2 }, { 4752, 10, -3 }, { 47117, 10, -4 }, { 46307, 10, -4 }, { 47544, 10, -4 }, { 45926, 10, -4 }, { 47159, 10, -4 }, { 46354, 10, -4 }, { 44762, 10, -4 }, { -24265, 10, -4 }, { -9347, 10, -4 }, { -9892, 10, -4 }, { -32681, 10, -4 }, { -23876, 10, -4 }, { 10701, 10, -4 }, { 1642, 10, -4 }, { -11775, 10, -4 }, { -11521, 10, -4 }, { 1153, 10, -3 }, { 14532, 10, -4 }, { -62684, 10, -4 }, { -48272, 10, -4 }, { -56434, 10, -4 }, { -38874, 10, -4 }, { -23232, 10, -4 }, { -65635, 10, -4 }, { -33544, 10, -4 }, { -54469, 10, -4 }, { 33459, 10, -4 }, { 55167, 10, -4 }, { 50222, 10, -4 }, { 45949, 10, -4 }, { 48169, 10, -4 }, { 47488, 10, -4 }, { 46093, 10, -4 }, { 44123, 10, -4 }, { 35824, 10, -4 }, { 53982, 10, -4 } }, y { { -16306, 10, -4 }, { 31804, 10, -4 }, { -22791, 10, -4 }, { 5537, 10, -4 }, { -23845, 10, -4 }, { -13385, 10, -4 }, { -5873, 10, -4 }, { -2165, 10, -3 }, { -15435, 10, -4 }, { -3065, 10, -3 }, { -4096, 10, -4 }, { 6576, 10, -4 }, { -4483, 10, -4 }, { -31459, 10, -4 }, { 12453, 10, -4 }, { -13417, 10, -4 }, { 11814, 10, -4 }, { -22944, 10, -4 }, { 23353, 10, -4 }, { 22714, 10, -4 }, { 28379, 10, -4 }, { -16939, 10, -4 }, { -3303, 10, -4 }, { 8055, 10, -4 }, { -1992, 10, -4 }, { 20725, 10, -4 }, { 10677, 10, -4 }, { 22036, 10, -4 }, { 44445, 10, -4 }, { -20488, 10, -4 }, { 2003, 10, -4 }, { -86, 10, -3 }, { -27856, 10, -4 }, { -1521, 10, -3 }, { -9416, 10, -4 }, { -2235, 10, -3 }, { -38309, 10, -4 }, { -35863, 10, -4 }, { -38484, 10, -4 }, { -37492, 10, -4 }, { 7601, 10, -4 }, { -23822, 10, -4 }, { -10922, 10, -4 }, { -1269, 10, -3 }, { 7636, 10, -4 }, { 2777, 10, -3 }, { 26798, 10, -4 }, { 36841, 10, -4 }, { -29445, 10, -4 }, { -23086, 10, -4 }, { -16291, 10, -4 }, { 7117, 10, -4 }, { -1077, 10, -3 }, { 11686, 10, -4 }, { 31562, 10, -4 }, { 52136, 10, -4 }, { 45462, 10, -4 }, { 46321, 10, -4 } }, z { { 22245, 10, -4 }, { 7563, 10, -4 }, { 6851, 10, -4 }, { -13483, 10, -4 }, { 2483, 10, -4 }, { -5758, 10, -4 }, { -7165, 10, -4 }, { 7197, 10, -4 }, { -5861, 10, -4 }, { 7984, 10, -4 }, { -6636, 10, -4 }, { 2277, 10, -4 }, { -16214, 10, -4 }, { 8187, 10, -4 }, { -2245, 10, -4 }, { -27805, 10, -4 }, { 13791, 10, -4 }, { 11915, 10, -4 }, { 4199, 10, -4 }, { 2034, 10, -3 }, { 15598, 10, -4 }, { 3736, 10, -4 }, { -2535, 10, -4 }, { 5521, 10, -4 }, { -16417, 10, -4 }, { -302, 10, -4 }, { -2224, 10, -3 }, { -14183, 10, -4 }, { 954, 10, -4 }, { -14125, 10, -4 }, { 387, 10, -4 }, { -16916, 10, -4 }, { 7662, 10, -4 }, { 16056, 10, -4 }, { -6494, 10, -4 }, { -14392, 10, -4 }, { 132, 10, -4 }, { 17632, 10, -4 }, { 16531, 10, -4 }, { -798, 10, -4 }, { -18898, 10, -4 }, { -24516, 10, -4 }, { -33452, 10, -4 }, { -34646, 10, -4 }, { 1774, 10, -3 }, { 517, 10, -4 }, { 29225, 10, -4 }, { 2084, 10, -3 }, { -587, 10, -3 }, { -1149, 10, -4 }, { 14341, 10, -4 }, { 16347, 10, -4 }, { -22794, 10, -4 }, { -3305, 10, -3 }, { -19362, 10, -4 }, { 8721, 10, -4 }, { -5294, 10, -4 }, { -4652, 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 "039B413C00000001" }, { 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 { 608261, 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 { 50838, 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 { "10290309 65 16680909480820223349", "10937287 8 18263081166692398394", "11070050 100 16153431619282709698", "11112241 14 17240484702231690857", "11720765 8 18200604601663244126", "12422481 6 16732697251065018014", "12655364 74 14212159448790493612", "12925494 130 18334016111844149353", "14187579 7 18129943502185674425", "14251740 57 8502379940610883944", "14251764 75 18188504569929382700", "14556957 393 17987495080008058245", "14790565 3 18338237063994994017", "14840074 17 17967544453794976109", "14848178 96 18261392278087257702", "15001296 14 18411138034643595472", "15274700 21 17972341739355090283", "16067690 210 18060430109298500864", "16991981 162 17988087827742802447", "1768 23 17986127222817661785", "20567600 9 18411985724265252106", "21033648 29 16660637411138904759", "21136928 129 12037718997746728894", "21223535 225 18343310266965995820", "21315763 76 18260534637421430310", "21458453 9 17459497540091616473", "21774942 28 18131350804977975872", "22122407 14 18264781952129524385", "23559900 14 16340596943994317479", "23569914 152 11309546187047394097", "245318 6 18188223051612407652", "27425 322 18268150856168707599", "2838139 119 18413387631112209591", "312425 83 17775016729750822150", "34797466 226 16056296406940874099", "3552219 110 18412261754056758271", "393628 179 17626090207921562112", "437795 70 17699598886576625220", "5104073 3 17894629270910643634", "5951187 136 18271817795928797268", "6034566 193 17895775004590856246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1591, 10, -2 }, { 455, 10, -2 }, { 204, 10, -2 }, { 112, 10, -2 }, { 223, 10, -2 }, { -68, 10, -2 }, { 1219, 10, -2 }, { -366, 10, -2 }, { 333, 10, -2 }, { 194, 10, -2 }, { -112, 10, -2 }, { -9, 10, -2 }, { -346, 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 { 1223879, 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 { 3153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 35, 52, 43, 72, 2, 75, 20, 66, 19, 82, 41, 76, 18, 12, 51, 50, 74, 80, 6, 69, 55, 38, 47, 78, 9, 37, 29, 62, 32, 68, 8, 60, 11, 59, 45, 21, 23, 73, 79, 71, 67, 64, 54, 24, 77, 25, 36, 42, 5, 31, 81, 57, 63, 15, 61, 65, 58, 3, 49, 40, 10, 26, 33, 39, 48, 27, 70, 53, 28, 13, 56, 16, 30, 46, 4, 34, 14, 22, 17, 7 } } } } }, 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 -0.57", "10 0.27", "11 -0.18", "13 -0.33", "14 0.33", "15 -0.15", "16 0.18", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.81", "4 0.03", "41 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.18", "9 0.27" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 donor", "5 4 11 12 13 15 rings", "6 12 15 17 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 29, 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 } } }