PC-Compounds ::= { { id { id cid 2175218 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 17, 24, 16, 25, 15, 8, 11, 32, 12, 15, 36, 8, 9, 26, 27, 28, 29, 10, 30, 31, 33, 34, 35, 12, 14, 15, 16, 18, 17, 37, 19, 22, 20, 38, 21, 39, 21, 40, 41, 23, 42, 24, 43, 44, 45, 46, 47 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 11, right 14, rtop 17, rbottom 37, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -443, 10, -4 }, { -33145, 10, -4 }, { 25309, 10, -4 }, { 14532, 10, -4 }, { 5279, 10, -4 }, { -7483, 10, -4 }, { 29096, 10, -4 }, { 15104, 10, -4 }, { 33874, 10, -4 }, { 47584, 10, -4 }, { -1816, 10, -4 }, { -11699, 10, -4 }, { 8212, 10, -4 }, { -24168, 10, -4 }, { 5441, 10, -4 }, { 18016, 10, -4 }, { -34756, 10, -4 }, { 866, 10, -4 }, { 20472, 10, -4 }, { 3324, 10, -4 }, { 13126, 10, -4 }, { -47556, 10, -4 }, { -54238, 10, -4 }, { -45045, 10, -4 }, { 20114, 10, -4 }, { 29191, 10, -4 }, { 3609, 10, -3 }, { 12219, 10, -4 }, { 14953, 10, -4 }, { 26843, 10, -4 }, { 34328, 10, -4 }, { 3511, 10, -4 }, { 47347, 10, -4 }, { 5084, 10, -3 }, { 55036, 10, -4 }, { -14173, 10, -4 }, { -2654, 10, -3 }, { -6775, 10, -4 }, { 281, 10, -2 }, { -2387, 10, -4 }, { 15042, 10, -4 }, { -51652, 10, -4 }, { -64471, 10, -4 }, { -45382, 10, -4 }, { 27164, 10, -4 }, { 19058, 10, -4 }, { 10463, 10, -4 } }, y { { 2635, 10, -3 }, { -5593, 10, -4 }, { -14881, 10, -4 }, { 3024, 10, -4 }, { 28532, 10, -4 }, { -506, 10, -4 }, { 33254, 10, -4 }, { 38864, 10, -4 }, { 24412, 10, -4 }, { 18483, 10, -4 }, { 23018, 10, -4 }, { 12497, 10, -4 }, { -18983, 10, -4 }, { 16616, 10, -4 }, { -445, 10, -3 }, { -2359, 10, -3 }, { 7882, 10, -4 }, { -2806, 10, -3 }, { -37272, 10, -4 }, { -41742, 10, -4 }, { -46348, 10, -4 }, { 11405, 10, -4 }, { -681, 10, -4 }, { -10729, 10, -4 }, { -11502, 10, -4 }, { 27447, 10, -4 }, { 41587, 10, -4 }, { 45199, 10, -4 }, { 4506, 10, -3 }, { 16208, 10, -4 }, { 30307, 10, -4 }, { 25185, 10, -4 }, { 12216, 10, -4 }, { 12259, 10, -4 }, { 2636, 10, -3 }, { -7582, 10, -4 }, { 27215, 10, -4 }, { -24622, 10, -4 }, { -40934, 10, -4 }, { -48808, 10, -4 }, { -57, 10, -1 }, { 21404, 10, -4 }, { -1915, 10, -4 }, { -21476, 10, -4 }, { -4704, 10, -4 }, { -20459, 10, -4 }, { -6429, 10, -4 } }, z { { -20122, 10, -4 }, { 3298, 10, -4 }, { 10886, 10, -4 }, { -10358, 10, -4 }, { 2222, 10, -4 }, { -375, 10, -3 }, { -1863, 10, -4 }, { 459, 10, -4 }, { 9677, 10, -4 }, { 6819, 10, -4 }, { -837, 10, -3 }, { -4296, 10, -4 }, { -5434, 10, -4 }, { -1363, 10, -4 }, { -6833, 10, -4 }, { 3355, 10, -4 }, { 2614, 10, -4 }, { -13065, 10, -4 }, { 4512, 10, -4 }, { -11908, 10, -4 }, { -312, 10, -3 }, { 6217, 10, -4 }, { 9313, 10, -4 }, { 7383, 10, -4 }, { 23728, 10, -4 }, { -11169, 10, -4 }, { -3234, 10, -4 }, { -7999, 10, -4 }, { 9488, 10, -4 }, { 11431, 10, -4 }, { 18907, 10, -4 }, { 11653, 10, -4 }, { -2154, 10, -4 }, { 15213, 10, -4 }, { 5328, 10, -4 }, { -856, 10, -4 }, { -2022, 10, -4 }, { -19991, 10, -4 }, { 11329, 10, -4 }, { -17858, 10, -4 }, { -2223, 10, -4 }, { 66, 10, -2 }, { 12549, 10, -4 }, { 8425, 10, -4 }, { 2859, 10, -3 }, { 29932, 10, -4 }, { 22784, 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 "002130F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63651, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45674, 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 { "1100329 8 17762890361419679134", "12553582 1 18266470815122356471", "12788726 201 17398417242269744627", "12839892 36 18265051521493514609", "13140716 1 18194976355578739063", "138480 1 18267030453291748535", "14790565 3 18339082717101740972", "14863182 85 18263663890411181789", "14866123 147 18123461950471107394", "14955137 171 18339078164995420466", "15420108 30 18341888645147894215", "15927050 60 18124040289281703644", "16728300 4 17752176446100540794", "17138139 8 17125333038697263175", "19591789 44 18338796827093484620", "20028762 73 18127974324163068487", "21421861 104 18339941324451819321", "23419403 2 17751054982278060949", "23558518 356 17472134454694463956", "23559900 14 18050565136592135375", "3091708 16 8680405170777338293", "38695281 34 18339643463799866377", "469060 322 17765385995243800367", "58807428 26 18268428108327149033", "6287921 2 18271800198836030947", "79837 15 17980767352497503427", "81228 2 17542519232090162189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48105, 10, -2 }, { 767, 10, -2 }, { 627, 10, -2 }, { 14, 10, -1 }, { 965, 10, -2 }, { 392, 10, -2 }, { 22, 10, -2 }, { -389, 10, -2 }, { 408, 10, -2 }, { -659, 10, -2 }, { -143, 10, -2 }, { -51, 10, -2 }, { 26, 10, -2 }, { 14, 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 { 1009394, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 24, 52, 64, 14, 33, 46, 31, 59, 66, 70, 65, 53, 49, 18, 48, 39, 51, 25, 62, 50, 60, 67, 40, 19, 35, 13, 21, 32, 15, 41, 55, 72, 9, 63, 22, 7, 68, 54, 71, 44, 28, 34, 58, 57, 36, 43, 11, 37, 10, 47, 42, 69, 56, 23, 5, 27, 20, 38, 12, 30, 26, 2, 29, 17, 8, 16, 3, 61, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.62", "12 0.12", "13 0.09", "14 -0.11", "15 0.54", "16 0.08", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.28", "3 -0.36", "32 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "6 -0.54", "8 0.3" } }, { 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 { 1, 10, 1 } }, { 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 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 17 22 23 24 rings", "6 13 16 18 19 20 21 rings" } } }, count { heavy-atom 25, 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 4 } } }