PC-Compounds ::= { { id { id cid 43518538 }, 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 }, element { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 17, 18, 5, 6, 8, 11, 20, 9, 10, 13, 26, 27, 9, 12, 10, 13, 15, 16, 14, 21, 14, 22, 18, 23, 17, 24, 19, 19, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 36193, 10, -4 }, { 53839, 10, -4 }, { -36711, 10, -4 }, { 3907, 10, -4 }, { -23088, 10, -4 }, { -42909, 10, -4 }, { -45907, 10, -4 }, { -8412, 10, -4 }, { -2061, 10, -3 }, { -33208, 10, -4 }, { 1722, 10, -3 }, { -9449, 10, -4 }, { -3402, 10, -3 }, { -21719, 10, -4 }, { 27736, 10, -4 }, { 19834, 10, -4 }, { 32962, 10, -4 }, { 40866, 10, -4 }, { 43477, 10, -4 }, { 3028, 10, -4 }, { -582, 10, -4 }, { -21468, 10, -4 }, { 25664, 10, -4 }, { 11746, 10, -4 }, { 53717, 10, -4 }, { -46511, 10, -4 }, { -5451, 10, -3 } }, y { { 2677, 10, -3 }, { -1686, 10, -3 }, { -19806, 10, -4 }, { -9228, 10, -4 }, { -19614, 10, -4 }, { -8238, 10, -4 }, { 19389, 10, -4 }, { -2612, 10, -4 }, { -7895, 10, -4 }, { -664, 10, -4 }, { -464, 10, -3 }, { 10136, 10, -4 }, { 12086, 10, -4 }, { 17177, 10, -4 }, { -12139, 10, -4 }, { 7394, 10, -4 }, { 11926, 10, -4 }, { -7607, 10, -4 }, { 4427, 10, -4 }, { -19103, 10, -4 }, { 14988, 10, -4 }, { 26995, 10, -4 }, { -21516, 10, -4 }, { 13233, 10, -4 }, { 7963, 10, -4 }, { 26337, 10, -4 }, { 15283, 10, -4 } }, z { { -15399, 10, -4 }, { 11005, 10, -4 }, { -10241, 10, -4 }, { 1833, 10, -4 }, { -7786, 10, -4 }, { -5837, 10, -4 }, { 6696, 10, -4 }, { 2809, 10, -4 }, { -1806, 10, -4 }, { -567, 10, -4 }, { 527, 10, -4 }, { 8664, 10, -4 }, { 5328, 10, -4 }, { 9871, 10, -4 }, { 5792, 10, -4 }, { -6026, 10, -4 }, { -7315, 10, -4 }, { 4502, 10, -4 }, { -2049, 10, -4 }, { -431, 10, -4 }, { 1273, 10, -3 }, { 14602, 10, -4 }, { 10904, 10, -4 }, { -10355, 10, -4 }, { -3052, 10, -4 }, { 14034, 10, -4 }, { 3289, 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 "02980A4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660677, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45845, 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 { "10062212 137 18411416206863710683", "10616163 171 18272652359081780583", "12107183 9 18050003290545270082", "12173636 292 18058731287024939101", "12236239 1 18408321072946654075", "12403814 3 18260269612502077789", "12616971 3 18334581221839124817", "12916754 54 18113615707294843295", "13167823 11 18409448098351433298", "13583140 156 17531813416277678649", "14386348 63 15985386689777341734", "14739800 52 18057030527600503432", "14790565 3 17843137917712249537", "15342168 16 17532673388425199293", "15375358 24 15985098587702958200", "15669948 3 18202001057753402575", "16752209 62 18131342025495155863", "17349148 13 18409445882380339362", "17492 89 18411985771246960334", "17818456 19 18056200172481520824", "17862501 102 18411131420878814426", "1813 80 17969509200176327718", "18186145 218 16805323305583394280", "18681886 176 18272932761165232902", "19050596 39 18411700971880224722", "192875 21 18334571352452606584", "19433438 15 18410296895352297392", "200 152 18409161129963760538", "20279233 1 15985101894843639318", "20612939 158 17967814968499969686", "20645477 70 17385438826443801122", "20715895 44 17977664213121018917", "21033648 29 15936401264858545268", "21065198 48 18410572903278595998", "21267235 1 18411707590261758555", "21709351 56 18261388914980081206", "21728266 224 18130210619055267246", "2255824 54 18186524311149342442", "22646028 1 18410007728447881834", "23175994 123 15864075338391130302", "23402539 116 18201710726295463190", "23402655 69 18409735062522993820", "23532345 12 18411416190142751306", "23557571 272 17418383475876645296", "23559900 14 17702960114780879798", "2838139 119 17750787750099180517", "312423 11 18336838562487643374", "3286 77 18271515485865416056", "4214541 1 18343299236740503562", "4409770 3 16173981165020120622", "474 4 17896042203697823780", "495365 180 15214118882501535784", "5104073 3 18411420622142780768", "559249 180 18339636729038217882", "57096353 35 18340208616870894756", "573450 72 18342168955951318282", "57724786 102 16805620173934378172", "6034566 193 16376099444125921108", "633830 44 17894354371333008280", "67856867 119 18338793520290634480", "7615 1 18410295830564515276", "9709674 26 18342464728990682550", "9971528 1 18333446522509422826", "9981440 41 17613718541587018568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36896, 10, -2 }, { 1079, 10, -2 }, { 234, 10, -2 }, { 111, 10, -2 }, { 201, 10, -2 }, { 8, 10, -1 }, { -6, 10, -2 }, { -69, 10, -2 }, { 46, 10, -2 }, { 89, 10, -2 }, { -51, 10, -2 }, { 2, 10, -2 }, { 19, 10, -2 }, { -304, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 788821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2058, 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 "2012.02.08" }, value ivec { 1, 4, 20, 14, 8, 13, 12, 11, 5, 3, 19, 2, 16, 9, 6, 18, 15, 17, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.18", "19 -0.15", "2 -0.18", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 6 } } }