PC-Compounds ::= { { id { id cid 56460817 }, 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 }, element { o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 28, 26, 29, 27, 30, 9, 10, 13, 11, 12, 14, 14, 18, 14, 20, 20, 47, 48, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 39, 40, 16, 17, 21, 41, 22, 42, 19, 23, 20, 24, 25, 43, 25, 44, 26, 45, 27, 46, 27, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -81067, 10, -4 }, { 58661, 10, -4 }, { 73055, 10, -4 }, { -29269, 10, -4 }, { -829, 10, -4 }, { 18698, 10, -4 }, { 18945, 10, -4 }, { 38963, 10, -4 }, { -22047, 10, -4 }, { -21033, 10, -4 }, { -8899, 10, -4 }, { -7843, 10, -4 }, { -4206, 10, -3 }, { 12932, 10, -4 }, { -52448, 10, -4 }, { -56005, 10, -4 }, { -5851, 10, -3 }, { 31917, 10, -4 }, { 39313, 10, -4 }, { 3217, 10, -3 }, { -65625, 10, -4 }, { -68129, 10, -4 }, { 38721, 10, -4 }, { 5313, 10, -3 }, { -71688, 10, -4 }, { 5246, 10, -3 }, { 59675, 10, -4 }, { -84229, 10, -4 }, { 63931, 10, -4 }, { 77108, 10, -4 }, { -28036, 10, -4 }, { -19945, 10, -4 }, { -18964, 10, -4 }, { -26357, 10, -4 }, { -10896, 10, -4 }, { -3733, 10, -4 }, { -1844, 10, -4 }, { -9701, 10, -4 }, { -40881, 10, -4 }, { -46131, 10, -4 }, { -51403, 10, -4 }, { -55828, 10, -4 }, { -67921, 10, -4 }, { -72814, 10, -4 }, { 3323, 10, -3 }, { 59034, 10, -4 }, { 4644, 10, -3 }, { 33277, 10, -4 }, { -91859, 10, -4 }, { -88611, 10, -4 }, { -75567, 10, -4 }, { 68601, 10, -4 }, { 71526, 10, -4 }, { 55918, 10, -4 }, { 88034, 10, -4 }, { 7322, 10, -3 }, { 7368, 10, -3 } }, y { { -20766, 10, -4 }, { -27811, 10, -4 }, { -605, 10, -3 }, { 12182, 10, -4 }, { 10895, 10, -4 }, { -1916, 10, -4 }, { 21086, 10, -4 }, { 31254, 10, -4 }, { 0, 10, 0 }, { 23991, 10, -4 }, { -1277, 10, -4 }, { 23514, 10, -4 }, { 13017, 10, -4 }, { 9999, 10, -4 }, { 4025, 10, -4 }, { 5639, 10, -4 }, { -5918, 10, -4 }, { -285, 10, -3 }, { 8072, 10, -4 }, { 19805, 10, -4 }, { -269, 10, -3 }, { -14248, 10, -4 }, { -14769, 10, -4 }, { 6979, 10, -4 }, { -12632, 10, -4 }, { -15934, 10, -4 }, { -505, 10, -3 }, { -18563, 10, -4 }, { -29761, 10, -4 }, { -10222, 10, -4 }, { -8927, 10, -4 }, { -12, 10, -4 }, { 24742, 10, -4 }, { 33117, 10, -4 }, { -3006, 10, -4 }, { -10145, 10, -4 }, { 32111, 10, -4 }, { 24578, 10, -4 }, { 11027, 10, -4 }, { 23204, 10, -4 }, { 13381, 10, -4 }, { -7299, 10, -4 }, { -881, 10, -4 }, { -2198, 10, -3 }, { -23401, 10, -4 }, { 15344, 10, -4 }, { 29944, 10, -4 }, { 39562, 10, -4 }, { -25909, 10, -4 }, { -865, 10, -3 }, { -20354, 10, -4 }, { -3964, 10, -3 }, { -22211, 10, -4 }, { -29386, 10, -4 }, { -10589, 10, -4 }, { -20208, 10, -4 }, { -3076, 10, -4 } }, z { { 10004, 10, -4 }, { -4241, 10, -4 }, { 5305, 10, -4 }, { -6119, 10, -4 }, { -3784, 10, -4 }, { -3982, 10, -4 }, { 3196, 10, -4 }, { 10233, 10, -4 }, { -9991, 10, -4 }, { -8984, 10, -4 }, { -2265, 10, -4 }, { -1233, 10, -4 }, { -13158, 10, -4 }, { -1409, 10, -4 }, { -6998, 10, -4 }, { 6393, 10, -4 }, { -14674, 10, -4 }, { -1704, 10, -4 }, { 3119, 10, -4 }, { 5369, 10, -4 }, { 12105, 10, -4 }, { -8962, 10, -4 }, { -4077, 10, -4 }, { 5464, 10, -4 }, { 4428, 10, -4 }, { -1769, 10, -4 }, { 3007, 10, -4 }, { 23743, 10, -4 }, { -17351, 10, -4 }, { 18334, 10, -4 }, { -7839, 10, -4 }, { -20775, 10, -4 }, { -19746, 10, -4 }, { -6034, 10, -4 }, { 8389, 10, -4 }, { -612, 10, -3 }, { -4464, 10, -4 }, { 953, 10, -3 }, { -23895, 10, -4 }, { -12474, 10, -4 }, { 12479, 10, -4 }, { -25114, 10, -4 }, { 22551, 10, -4 }, { -1499, 10, -3 }, { -7809, 10, -4 }, { 9104, 10, -4 }, { 16929, 10, -4 }, { 11404, 10, -4 }, { 26521, 10, -4 }, { 25325, 10, -4 }, { 30203, 10, -4 }, { -17731, 10, -4 }, { -19615, 10, -4 }, { -24799, 10, -4 }, { 18567, 10, -4 }, { 20564, 10, -4 }, { 25884, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D861100000003" }, { 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 { 1308969, 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 { 50783, 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 { "10066227 112 9439406835076545479", "11408170 108 18337396063357531947", "12717326 120 17458909361104731138", "13533116 47 18272649069447808176", "13668630 136 17748826350187616451", "13673619 4 18333448737816405189", "13685833 64 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"3178227 256 18272370871293670006", "328310 630 10737287901302955415", "3383291 50 18334575754800152643", "3663271 9 17632016459561292585", "404807 78 17168435946841372210", "4093350 32 16271926048002153868", "4169191 19 8790887419251570271", "4461854 278 17775565343093626854", "44880568 143 17240195539396013677", "46194498 28 18113613478972202148", "465052 167 18202280278225646164", "5104073 3 17988075591439187408", "58083652 198 17917418861752955161", "5937810 71 8213876877550701359", "59682541 35 18342446063842743848", "636775 8 18187934958307657374", "6691757 9 15841259407733198093", "9831232 110 18334014951955183310", "9962374 69 18269821159504858830", "999808 66 18408887339448505151" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57487, 10, -2 }, { 2603, 10, -2 }, { 287, 10, -2 }, { 147, 10, -2 }, { 1754, 10, -2 }, { 18, 10, -2 }, { -36, 10, -2 }, { -2092, 10, -2 }, { -89, 10, -1 }, { -234, 10, -2 }, { 13, 10, -2 }, { 148, 10, -2 }, { -71, 10, -2 }, { 352, 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 { 1240381, 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 { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 38, 75, 19, 62, 30, 8, 73, 66, 85, 32, 41, 7, 57, 55, 24, 58, 71, 40, 83, 2, 59, 45, 10, 12, 69, 80, 70, 82, 5, 53, 1, 44, 50, 68, 29, 6, 20, 67, 49, 35, 26, 74, 28, 54, 42, 14, 48, 39, 81, 16, 64, 18, 9, 77, 27, 60, 23, 4, 13, 36, 47, 56, 51, 31, 52, 46, 17, 86, 25, 22, 76, 33, 21, 61, 84, 15, 72, 78, 65, 34, 63, 11, 79, 37, 43 } } } } }, 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 { "37", "1 -0.36", "10 0.27", "11 0.37", "12 0.37", "13 0.41", "14 0.72", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.31", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "5 -0.84", "6 -0.62", "7 -0.62", "8 -0.9", "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 { 72, 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 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 14 cation", "6 15 16 17 21 22 25 rings", "6 18 19 23 24 26 27 rings", "6 4 5 9 10 11 12 rings", "6 6 7 14 18 19 20 rings" } } }, count { heavy-atom 30, 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 3 } } }