PC-Compounds ::= { { id { id cid 60572618 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 15, 21, 9, 15, 38, 12, 14, 39, 12, 16, 13, 21, 40, 9, 12, 28, 29, 30, 31, 11, 13, 32, 33, 15, 34, 35, 36, 37, 16, 17, 18, 19, 41, 20, 42, 20, 43, 44, 22, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 49476, 10, -4 }, { -50114, 10, -4 }, { 4531, 10, -4 }, { -32143, 10, -4 }, { -10344, 10, -4 }, { -8411, 10, -4 }, { -766, 10, -3 }, { -31851, 10, -4 }, { -36725, 10, -4 }, { -28732, 10, -4 }, { -32065, 10, -4 }, { -16806, 10, -4 }, { -20181, 10, -4 }, { 3119, 10, -4 }, { -39327, 10, -4 }, { 4067, 10, -4 }, { 1421, 10, -3 }, { 16755, 10, -4 }, { 2676, 10, -3 }, { 28033, 10, -4 }, { 385, 10, -3 }, { 15923, 10, -4 }, { 28629, 10, -4 }, { 14554, 10, -4 }, { 39965, 10, -4 }, { 2589, 10, -3 }, { 38596, 10, -4 }, { -36082, 10, -4 }, { -35547, 10, -4 }, { -33025, 10, -4 }, { -47674, 10, -4 }, { -23586, 10, -4 }, { -38051, 10, -4 }, { -2293, 10, -3 }, { -38645, 10, -4 }, { -18231, 10, -4 }, { -25409, 10, -4 }, { -23197, 10, -4 }, { -14678, 10, -4 }, { -7459, 10, -4 }, { 13198, 10, -4 }, { 17851, 10, -4 }, { 3569, 10, -3 }, { 37924, 10, -4 }, { 29897, 10, -4 }, { 4863, 10, -4 }, { 4986, 10, -3 }, { 24833, 10, -4 } }, y { { 3463, 10, -4 }, { 7341, 10, -4 }, { 35582, 10, -4 }, { -2704, 10, -4 }, { -17477, 10, -4 }, { -2891, 10, -3 }, { 16822, 10, -4 }, { -23013, 10, -4 }, { -16346, 10, -4 }, { 28891, 10, -4 }, { 21229, 10, -4 }, { -23332, 10, -4 }, { 20971, 10, -4 }, { -19405, 10, -4 }, { 81, 10, -2 }, { -26564, 10, -4 }, { -15617, 10, -4 }, { -30246, 10, -4 }, { -19366, 10, -4 }, { -26551, 10, -4 }, { 24589, 10, -4 }, { 19004, 10, -4 }, { 22561, 10, -4 }, { 10198, 10, -4 }, { 17315, 10, -4 }, { 4952, 10, -4 }, { 8511, 10, -4 }, { -17796, 10, -4 }, { -33328, 10, -4 }, { -21751, 10, -4 }, { -16504, 10, -4 }, { 38187, 10, -4 }, { 31756, 10, -4 }, { 19649, 10, -4 }, { 27379, 10, -4 }, { 27111, 10, -4 }, { 11956, 10, -4 }, { -1176, 10, -4 }, { -12566, 10, -4 }, { 7691, 10, -4 }, { -10016, 10, -4 }, { -35815, 10, -4 }, { -16606, 10, -4 }, { -29301, 10, -4 }, { 29365, 10, -4 }, { 7402, 10, -4 }, { 20067, 10, -4 }, { -1853, 10, -4 } }, z { { -17501, 10, -4 }, { -195, 10, -3 }, { 12921, 10, -4 }, { -12683, 10, -4 }, { 13054, 10, -4 }, { -5908, 10, -4 }, { 679, 10, -3 }, { 1405, 10, -4 }, { -11436, 10, -4 }, { 2618, 10, -4 }, { -10198, 10, -4 }, { 2525, 10, -4 }, { 12487, 10, -4 }, { 11298, 10, -4 }, { -7769, 10, -4 }, { -605, 10, -4 }, { 18869, 10, -4 }, { -5388, 10, -4 }, { 13959, 10, -4 }, { 2049, 10, -4 }, { 7485, 10, -4 }, { 87, 10, -3 }, { 5395, 10, -4 }, { -9862, 10, -4 }, { -811, 10, -4 }, { -16069, 10, -4 }, { -11544, 10, -4 }, { 10081, 10, -4 }, { 1752, 10, -4 }, { -20218, 10, -4 }, { -11753, 10, -4 }, { -105, 10, -4 }, { 7641, 10, -4 }, { -16043, 10, -4 }, { -16458, 10, -4 }, { 2135, 10, -3 }, { 15844, 10, -4 }, { -1724, 10, -3 }, { 20761, 10, -4 }, { 2394, 10, -4 }, { 28095, 10, -4 }, { -14639, 10, -4 }, { 19512, 10, -4 }, { -1523, 10, -4 }, { 13775, 10, -4 }, { -13888, 10, -4 }, { 2719, 10, -4 }, { -24466, 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 "039C43CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 380336, 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 { 45778, 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 18122343471571491402", "11578080 2 16082807757888923194", "12035759 4 18413112744741840674", "12156800 1 13893702432158391757", "12422481 6 17753013242989504136", "12788726 201 17917715639508146625", "13122387 1 17906445529058021093", "1361 2 16176500141564045237", "14114211 68 18043556995415863615", "14117953 113 16823606770798396573", "14251757 17 18199188579913160736", "14931854 50 18411419484087379549", "15210252 30 16965177719459968613", "15297060 5 17843396293631479922", "16752209 62 18263370355435043136", "17492 54 17466540827043423590", "18336668 15 18043233666130338226", "20691752 17 16732974311000094063", "20764821 26 17905600360993383317", "20905425 154 18337388339655308607", "22907989 373 17827385437251941796", "238 59 18262809462343974824", "3052486 1 18262517117205990400", "35225 105 17830980848853992045", "3524813 1 18119245318587922599", "463206 1 18338235938429291160", "469060 322 17678760044431917369", "513532 50 17486186101701891287", "58250162 1 18342443846669161880", "5895379 119 18128533769449451938", "59755656 215 18263077881052804095", "6287921 2 17478897086601645738", "7226269 152 18048310348008836872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51671, 10, -2 }, { 771, 10, -2 }, { 476, 10, -2 }, { 154, 10, -2 }, { 228, 10, -2 }, { 41, 10, -2 }, { 3, 10, -2 }, { -224, 10, -2 }, { -321, 10, -2 }, { 7, 10, -2 }, { 109, 10, -2 }, { -68, 10, -2 }, { -2, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1103173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 64, 73, 35, 50, 42, 30, 1, 75, 86, 67, 9, 58, 99, 53, 87, 40, 88, 31, 46, 63, 51, 71, 3, 90, 29, 8, 94, 102, 16, 23, 47, 61, 11, 5, 77, 68, 70, 43, 19, 45, 32, 36, 17, 76, 22, 28, 81, 49, 93, 10, 82, 25, 72, 34, 37, 62, 7, 101, 56, 39, 104, 57, 60, 4, 105, 20, 24, 55, 65, 98, 27, 12, 33, 92, 41, 96, 100, 79, 97, 44, 74, 59, 95, 80, 18, 66, 14, 78, 85, 106, 84, 52, 83, 69, 13, 48, 21, 15, 26, 54, 103, 6, 38, 91, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "11 0.06", "12 0.01", "13 0.3", "14 -0.15", "15 0.57", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.57", "38 0.37", "39 0.27", "4 -0.73", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.03", "6 -0.57", "7 -0.73", "8 0.18", "9 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 7 donor", "3 5 6 12 cation", "5 5 6 12 14 16 rings", "6 14 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 8 } } }