PC-Compounds ::= { { id { id cid 53316311 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 26, 26, 26 }, aid2 { 25, 20, 26, 24, 5, 8, 11, 9, 27, 8, 15, 8, 9, 10, 14, 12, 13, 18, 19, 16, 17, 15, 28, 29, 30, 31, 32, 20, 33, 21, 34, 22, 35, 23, 36, 24, 24, 37, 25, 38, 25, 39, 40, 41, 42 }, order { single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 7, lbottom 13, right 12, rtop 16, rbottom 17, 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 }, conformers { { x { { -77636, 10, -4 }, { 60274, 10, -4 }, { 62993, 10, -4 }, { -22685, 10, -4 }, { -16471, 10, -4 }, { -13152, 10, -4 }, { 993, 10, -4 }, { -12413, 10, -4 }, { -2692, 10, -4 }, { 1299, 10, -3 }, { -36724, 10, -4 }, { 25403, 10, -4 }, { 11083, 10, -4 }, { 5683, 10, -4 }, { -1354, 10, -4 }, { 3689, 10, -3 }, { 2746, 10, -3 }, { -42168, 10, -4 }, { -45102, 10, -4 }, { 49369, 10, -4 }, { 39777, 10, -4 }, { -55987, 10, -4 }, { -58922, 10, -4 }, { 51684, 10, -4 }, { -64365, 10, -4 }, { 65073, 10, -4 }, { -21141, 10, -4 }, { 19012, 10, -4 }, { -1268, 10, -4 }, { 12134, 10, -4 }, { 9486, 10, -4 }, { -2628, 10, -4 }, { 36165, 10, -4 }, { 22984, 10, -4 }, { -3596, 10, -3 }, { -41112, 10, -4 }, { 41691, 10, -4 }, { -60236, 10, -4 }, { -65449, 10, -4 }, { 57557, 10, -4 }, { 68193, 10, -4 }, { 73827, 10, -4 } }, y { { -3304, 10, -4 }, { -1338, 10, -3 }, { 14455, 10, -4 }, { 418, 10, -3 }, { 16221, 10, -4 }, { -18301, 10, -4 }, { 2083, 10, -4 }, { -5306, 10, -4 }, { 15047, 10, -4 }, { -5884, 10, -4 }, { 227, 10, -3 }, { -87, 10, -3 }, { -2032, 10, -3 }, { 27329, 10, -4 }, { -25417, 10, -4 }, { -9784, 10, -4 }, { 13512, 10, -4 }, { -9149, 10, -4 }, { 11805, 10, -4 }, { -4971, 10, -4 }, { 18685, 10, -4 }, { -11033, 10, -4 }, { 992, 10, -3 }, { 9774, 10, -4 }, { -1499, 10, -4 }, { -16066, 10, -4 }, { 25046, 10, -4 }, { -27616, 10, -4 }, { 35785, 10, -4 }, { 28926, 10, -4 }, { 29781, 10, -4 }, { -36191, 10, -4 }, { -20557, 10, -4 }, { 18671, 10, -4 }, { -1663, 10, -3 }, { 20739, 10, -4 }, { 29104, 10, -4 }, { -19892, 10, -4 }, { 17328, 10, -4 }, { -21313, 10, -4 }, { -6876, 10, -4 }, { -22573, 10, -4 } }, z { { 361, 10, -4 }, { 237, 10, -3 }, { 3357, 10, -4 }, { 1, 10, -3 }, { -593, 10, -4 }, { -51, 10, -3 }, { -497, 10, -4 }, { -254, 10, -4 }, { -733, 10, -4 }, { -319, 10, -4 }, { 96, 10, -4 }, { 595, 10, -4 }, { -863, 10, -4 }, { -1194, 10, -4 }, { -921, 10, -4 }, { 104, 10, -3 }, { 1148, 10, -4 }, { 5977, 10, -4 }, { -5688, 10, -4 }, { 1948, 10, -4 }, { 2057, 10, -4 }, { 6069, 10, -4 }, { -5597, 10, -4 }, { 2526, 10, -4 }, { 283, 10, -4 }, { -10668, 10, -4 }, { 1005, 10, -4 }, { -1482, 10, -4 }, { 263, 10, -4 }, { 747, 10, -3 }, { -11167, 10, -4 }, { -1409, 10, -4 }, { 808, 10, -4 }, { -7122, 10, -4 }, { 10804, 10, -4 }, { -10416, 10, -4 }, { -33, 10, -3 }, { 10696, 10, -4 }, { -1012, 10, -3 }, { -16671, 10, -4 }, { -15751, 10, -4 }, { -9803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1615828, 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 { 40708, 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 { "10 15 18261667173517209552", "10411042 1 17979355258131661678", "10835480 77 18262791875217925221", "10906281 52 18263101979876678153", "1100329 8 18267866262311931841", "11045977 3 18260552250744759699", "11488393 25 17630337328405853663", "11578080 2 13697024884938225764", "11646440 116 18201723963743632489", "11719270 70 18411976944941064627", "11963148 33 18335134297975144867", "12011746 2 18409167692605009182", "12107698 1 15719110258113243364", "12166972 35 17967819348829139316", "12236239 1 17775284963185044433", "12403259 415 18259977154644982852", "12516196 113 18413106160720785457", "12838862 33 18339060684294000424", "13140716 1 18122626316869603481", "13402501 40 18409166610278473361", "13533116 47 17775567520852307378", "13862211 1 18411417306396554207", "14790565 3 18410858758784968577", "14849402 71 18200879599117837209", "14933364 13 18408323289344924973", "14955137 171 18409171042859146997", "15196674 1 18410009961466768336", "15849732 13 18335139803815931823", "15927050 60 17765995391147861108", "18681886 176 18410006654368421929", "20028762 73 18202001014756802830", "21033648 29 18338499911562145625", "21236236 1 18340769239538207889", "21267235 1 18411423886207109558", "21279426 13 18337952290198868988", "21521721 280 18272933855437784745", "21682296 61 18342184310459583294", "21781051 124 18042989694608265219", "21792934 111 18340193125282924552", "221357 26 18342740681319315260", "23402539 116 18343575248434482879", "23559900 14 18341045315223790160", "23569917 315 18343309153916079247", "3004659 81 18186802470221344444", "3178227 256 18337120046455059907", "335352 9 18411139139214600846", "34797466 226 16271932648480833504", "350125 39 18409729530626293404", "4073 2 17967537912496493923", "474229 33 18411418405976786223", "5104073 3 18338513041039403496", "59755656 215 18336831892483073894", "59755656 520 17894345592684508787", "6138700 20 18336829701796168346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50111, 10, -2 }, { 1708, 10, -2 }, { 236, 10, -2 }, { 71, 10, -2 }, { 748, 10, -2 }, { 13, 10, -2 }, { 5, 10, -2 }, { -133, 10, -2 }, { 38, 10, -2 }, { -159, 10, -2 }, { 11, 10, -2 }, { -9, 10, -2 }, { -6, 10, -2 }, { 11, 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 { 1115168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "11 0.1", "13 -0.15", "14 0.14", "15 0.02", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.09", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.54", "25 0.19", "26 0.28", "27 0.4", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.15", "5 -0.5", "6 -0.62", "7 0.01", "8 0.49", "9 -0.04" } }, { 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 { 24, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 6 8 cation", "5 4 5 7 8 9 rings", "6 11 18 19 22 23 25 rings", "6 12 16 17 20 21 24 rings", "6 6 7 8 10 13 15 rings" } } }, count { heavy-atom 26, 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 7 } } }