PC-Compounds ::= { { id { id cid 5426506 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 10, 17, 8, 11, 8, 9, 10, 10, 11, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 26, 18, 27, 19, 19, 28, 29, 30, 31 }, order { double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 12, rtop 13, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { 46782, 10, -4 }, { -45852, 10, -4 }, { -2391, 10, -4 }, { 10796, 10, -4 }, { 20153, 10, -4 }, { 26185, 10, -4 }, { 3177, 10, -4 }, { 6459, 10, -4 }, { 24144, 10, -4 }, { 30311, 10, -4 }, { 13394, 10, -4 }, { -9602, 10, -4 }, { -20985, 10, -4 }, { 27332, 10, -4 }, { -28099, 10, -4 }, { -24421, 10, -4 }, { -38899, 10, -4 }, { -35221, 10, -4 }, { -42459, 10, -4 }, { 39197, 10, -4 }, { 15725, 10, -4 }, { 32332, 10, -4 }, { -12401, 10, -4 }, { 33535, 10, -4 }, { 19488, 10, -4 }, { -2543, 10, -3 }, { -18862, 10, -4 }, { -37993, 10, -4 }, { -50867, 10, -4 }, { 40879, 10, -4 }, { 47364, 10, -4 } }, y { { 3044, 10, -4 }, { -7067, 10, -4 }, { -10399, 10, -4 }, { 34677, 10, -4 }, { -4335, 10, -4 }, { 18403, 10, -4 }, { 12307, 10, -4 }, { -1859, 10, -4 }, { -18105, 10, -4 }, { 5481, 10, -4 }, { 22967, 10, -4 }, { 15627, 10, -4 }, { 6319, 10, -4 }, { -25305, 10, -4 }, { 4044, 10, -4 }, { -27, 10, -4 }, { -4782, 10, -4 }, { -8853, 10, -4 }, { -11231, 10, -4 }, { -30905, 10, -4 }, { -23241, 10, -4 }, { -18431, 10, -4 }, { 25886, 10, -4 }, { 25417, 10, -4 }, { -26102, 10, -4 }, { 9006, 10, -4 }, { 174, 10, -3 }, { -13876, 10, -4 }, { -18104, 10, -4 }, { -3604, 10, -3 }, { -30567, 10, -4 } }, z { { -652, 10, -3 }, { -19089, 10, -4 }, { -2479, 10, -4 }, { 4392, 10, -4 }, { -4348, 10, -4 }, { -795, 10, -4 }, { 1127, 10, -4 }, { -2035, 10, -4 }, { -7523, 10, -4 }, { -3831, 10, -4 }, { 1801, 10, -4 }, { 3485, 10, -4 }, { 3655, 10, -4 }, { 5155, 10, -4 }, { -803, 10, -3 }, { 15499, 10, -4 }, { -7869, 10, -4 }, { 15661, 10, -4 }, { 3976, 10, -4 }, { 7768, 10, -4 }, { -1232, 10, -3 }, { -14766, 10, -4 }, { 5781, 10, -4 }, { -439, 10, -4 }, { 12642, 10, -4 }, { -17323, 10, -4 }, { 2467, 10, -3 }, { 24883, 10, -4 }, { 4099, 10, -4 }, { 17173, 10, -4 }, { 646, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0052CD4A00000001" }, { 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 { 55978, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10366900 7 18188501283820042921", "11796584 16 17168136828307398514", "12236239 1 17417541310415750585", "12363563 72 18337957761945174706", "12553582 1 18269006288218842686", "13083527 12 18265037060633872058", "13134695 92 18410290302572353492", "13140716 1 18052541268246019528", "13544653 18 18335707100471460982", "13862211 1 18413672409741528422", "14576447 43 18343295998292984174", "14848160 33 18409169891665571291", "15375462 189 18272660051272657888", "16945 1 18340211889667947216", "18222031 100 18059287678246717198", "200 152 18202284736254031693", "20645477 70 18264204880117593129", "21033650 10 15357978893611509975", "21452121 199 18337100151971411280", "2255824 54 18199194064665895708", "23184049 29 18121506743787080834", "2334 1 18340215076723487424", "23526113 38 18186793660726449377", "23557571 272 17167862006641054869", "23559900 14 17749388152651670062", "23596394 208 18187362129602095814", "2748010 2 18269557130986419868", "58807428 26 18055054726495343832", "59682541 52 18265591304831042503", "77492 1 17346048882455455337", "81228 2 17620765981043648688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38647, 10, -2 }, { 878, 10, -2 }, { 295, 10, -2 }, { 12, 10, -1 }, { 207, 10, -2 }, { 33, 10, -2 }, { 6, 10, -2 }, { -463, 10, -2 }, { 125, 10, -2 }, { -357, 10, -2 }, { -79, 10, -2 }, { 13, 10, -1 }, { -35, 10, -2 }, { -44, 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 { 81623, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 5, 3, 2, 6 } } } } }, 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 { "29", "1 -0.38", "10 0.5", "11 0.62", "12 -0.18", "13 0.03", "14 -0.29", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 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 { "7", "1 1 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }