PC-Compounds ::= { { id { id cid 3036246 }, 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 { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19 }, aid2 { 16, 40, 5, 9, 13, 4, 6, 8, 11, 5, 12, 20, 7, 21, 9, 22, 23, 10, 24, 25, 10, 14, 26, 27, 15, 28, 29, 30, 31, 32, 33, 18, 34, 35, 16, 36, 17, 37, 17, 38, 19, 39, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 12, bottom 5, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 7, below 21, parity clockwise, type tetrahedral } }, 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 { { -44322, 10, -4 }, { 22578, 10, -4 }, { -3351, 10, -4 }, { 5407, 10, -4 }, { 13338, 10, -4 }, { 6355, 10, -4 }, { 3637, 10, -4 }, { -12635, 10, -4 }, { 15962, 10, -4 }, { -9017, 10, -4 }, { -11019, 10, -4 }, { -2409, 10, -4 }, { 32124, 10, -4 }, { -24557, 10, -4 }, { -17464, 10, -4 }, { -3282, 10, -3 }, { -29298, 10, -4 }, { 42497, 10, -4 }, { 44995, 10, -4 }, { 12678, 10, -4 }, { 19594, 10, -4 }, { 12329, 10, -4 }, { 758, 10, -4 }, { 578, 10, -4 }, { 8704, 10, -4 }, { 10637, 10, -4 }, { 23178, 10, -4 }, { -4345, 10, -4 }, { -15317, 10, -4 }, { -19231, 10, -4 }, { -6277, 10, -4 }, { -10901, 10, -4 }, { 4145, 10, -4 }, { 37232, 10, -4 }, { 27222, 10, -4 }, { -2755, 10, -3 }, { -1479, 10, -3 }, { -35639, 10, -4 }, { 48479, 10, -4 }, { -48788, 10, -4 }, { 52739, 10, -4 }, { 39408, 10, -4 } }, y { { -13787, 10, -4 }, { 2514, 10, -4 }, { 13854, 10, -4 }, { 1965, 10, -3 }, { 8017, 10, -4 }, { 7532, 10, -4 }, { -2101, 10, -4 }, { 2759, 10, -4 }, { -2729, 10, -4 }, { -4827, 10, -4 }, { 25333, 10, -4 }, { 27758, 10, -4 }, { -7096, 10, -4 }, { -557, 10, -4 }, { -151, 10, -2 }, { -10834, 10, -4 }, { -18079, 10, -4 }, { -10033, 10, -4 }, { -22273, 10, -4 }, { 26687, 10, -4 }, { 12205, 10, -4 }, { 15496, 10, -4 }, { 2728, 10, -4 }, { 1912, 10, -4 }, { -11569, 10, -4 }, { -1207, 10, -3 }, { -5091, 10, -4 }, { 3375, 10, -3 }, { 22183, 10, -4 }, { 29076, 10, -4 }, { 37025, 10, -4 }, { 22272, 10, -4 }, { 30619, 10, -4 }, { -283, 10, -3 }, { -1633, 10, -3 }, { 4778, 10, -4 }, { -20861, 10, -4 }, { -26092, 10, -4 }, { -1728, 10, -4 }, { -21146, 10, -4 }, { -23782, 10, -4 }, { -30937, 10, -4 } }, z { { -10484, 10, -4 }, { 826, 10, -4 }, { -6912, 10, -4 }, { 462, 10, -3 }, { 10976, 10, -4 }, { -17278, 10, -4 }, { 17451, 10, -4 }, { -1721, 10, -4 }, { -1113, 10, -3 }, { 964, 10, -3 }, { -13845, 10, -4 }, { 15085, 10, -4 }, { 6258, 10, -4 }, { -8417, 10, -4 }, { 14185, 10, -4 }, { -3827, 10, -4 }, { 7491, 10, -4 }, { -4064, 10, -4 }, { -8852, 10, -4 }, { 28, 10, -3 }, { 18977, 10, -4 }, { -21938, 10, -4 }, { -25411, 10, -4 }, { 27212, 10, -4 }, { 19598, 10, -4 }, { -8957, 10, -4 }, { -19033, 10, -4 }, { -16037, 10, -4 }, { -23421, 10, -4 }, { -7631, 10, -4 }, { 10726, 10, -4 }, { 19254, 10, -4 }, { 23383, 10, -4 }, { 14975, 10, -4 }, { 9547, 10, -4 }, { -17397, 10, -4 }, { 23013, 10, -4 }, { 11183, 10, -4 }, { -7745, 10, -4 }, { -5956, 10, -4 }, { -16295, 10, -4 }, { -5491, 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 "002E545600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 565776, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 31962, 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 { "104564 63 18114454549036372873", "10465860 71 17603585257029255390", "10610426 29 17988924487271687211", "10863032 1 17677337262904658612", "11315181 36 18196372512641250694", "11578080 2 15552439640997007705", "12035759 4 16805877395035198870", "12293681 4 17702944708907846857", "12326174 3 17625843912240496969", "12363563 72 18342745117371978038", "12423570 1 10657889202617039385", "12725867 57 18044366356222655277", "13134695 92 18200874109990798449", "13544653 18 18342744030855820366", "14178342 30 13685202897414932219", "14817 1 12641586166732885721", "16752209 62 17604410921927061709", "16945 1 17895462653131288184", "17357779 13 18409161112805055582", "17980427 23 15769783463651318665", "1813 80 17489040322318694628", "19765921 60 13334729146059592232", "20820808 20 12035714410478350708", "20871999 31 17749388139640135526", "21069387 34 18058446663763451367", "21296965 67 18343299275432041592", "22620623 9 18264205820514730932", "23419403 2 18198316589814896876", "23526113 38 17969221316395923421", "23557571 272 18337658755544763496", "23559900 14 18259976064514346288", "25 1 12324237269829498830", "2748010 2 17533771882614782571", "3027735 51 18192434065220277842", "3286 77 17775280599071120867", "394222 165 15838454737657976139", "4072396 5 14476966701022985163", "463206 1 18412260648911486639", "5845 1 10850303522692473453", "7364860 26 17537160615990573981", "81228 2 18267038162447172400", "84936 31 17912070965463917488", "90316 7 13686289154420068762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38016, 10, -2 }, { 624, 10, -2 }, { 256, 10, -2 }, { 168, 10, -2 }, { 377, 10, -2 }, { 116, 10, -2 }, { 14, 10, -2 }, { -622, 10, -2 }, { -207, 10, -2 }, { -57, 10, -2 }, { 16, 10, -2 }, { -19, 10, -2 }, { 37, 10, -2 }, { 68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 81147, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2096, 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, 2, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.53", "10 -0.14", "13 0.41", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.29", "19 -0.3", "2 -0.81", "3 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "41 0.15", "42 0.15", "5 0.27", "7 0.14", "8 -0.14", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 1 donor", "1 19 hydrophobe", "1 2 cation", "6 2 3 4 5 6 9 rings", "6 3 4 5 7 8 10 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }