PC-Compounds ::= { { id { id cid 5858445 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 3, 6, 14, 26, 5, 6, 8, 7, 9, 10, 11, 20, 12, 21, 13, 22, 11, 23, 13, 24, 25, 15, 16, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 6, rtop 10, rbottom 4, parity opposite, 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 }, conformers { { x { { 4448, 10, -4 }, { 3759, 10, -4 }, { 14318, 10, -4 }, { -20591, 10, -4 }, { -31712, 10, -4 }, { -7356, 10, -4 }, { -30417, 10, -4 }, { -22194, 10, -4 }, { -4435, 10, -3 }, { -6409, 10, -4 }, { -18736, 10, -4 }, { -34835, 10, -4 }, { -45894, 10, -4 }, { 2717, 10, -3 }, { 3808, 10, -3 }, { 29157, 10, -4 }, { 50854, 10, -4 }, { 4193, 10, -3 }, { 52778, 10, -4 }, { -39401, 10, -4 }, { -13695, 10, -4 }, { -53126, 10, -4 }, { -18019, 10, -4 }, { -36038, 10, -4 }, { -55719, 10, -4 }, { 13957, 10, -4 }, { 3672, 10, -3 }, { 20943, 10, -4 }, { 59301, 10, -4 }, { 43435, 10, -4 }, { 62724, 10, -4 } }, y { { 22773, 10, -4 }, { -3657, 10, -4 }, { 4673, 10, -4 }, { -4194, 10, -4 }, { 3825, 10, -4 }, { 2342, 10, -4 }, { 18283, 10, -4 }, { -17989, 10, -4 }, { -2136, 10, -4 }, { 1725, 10, -3 }, { 24682, 10, -4 }, { -23778, 10, -4 }, { -15879, 10, -4 }, { 148, 10, -4 }, { 8875, 10, -4 }, { -13118, 10, -4 }, { 438, 10, -3 }, { -17615, 10, -4 }, { -8865, 10, -4 }, { 23927, 10, -4 }, { -24341, 10, -4 }, { 385, 10, -3 }, { 35393, 10, -4 }, { -34483, 10, -4 }, { -2041, 10, -3 }, { 13038, 10, -4 }, { 19226, 10, -4 }, { -20213, 10, -4 }, { 11192, 10, -4 }, { -27927, 10, -4 }, { -12366, 10, -4 } }, z { { 1186, 10, -4 }, { 5071, 10, -4 }, { 5562, 10, -4 }, { 1118, 10, -4 }, { -1914, 10, -4 }, { 2324, 10, -4 }, { -3855, 10, -4 }, { 2912, 10, -4 }, { -3107, 10, -4 }, { 235, 10, -4 }, { -2893, 10, -4 }, { 169, 10, -3 }, { -1312, 10, -4 }, { 2188, 10, -4 }, { 2754, 10, -4 }, { -1754, 10, -4 }, { -591, 10, -4 }, { -5098, 10, -4 }, { -4517, 10, -4 }, { -617, 10, -3 }, { 5259, 10, -4 }, { -5448, 10, -4 }, { -4373, 10, -4 }, { 3088, 10, -4 }, { -2256, 10, -4 }, { 11296, 10, -4 }, { 5792, 10, -4 }, { -2325, 10, -4 }, { -141, 10, -4 }, { -8157, 10, -4 }, { -7122, 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 "0059648D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 826781, 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 { 30476, 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 { "10616163 171 18411700950374226782", "11458722 379 18334575728829401187", "12107183 9 17613992994033224202", "12236239 1 17385721383187579274", "12553582 1 18335689585880126019", "12670546 177 18113338639186641812", "13167823 11 18334854983566547562", "13288520 33 18412546509101358717", "13402501 40 18341896302821953567", "13544653 18 18202005464136517219", "14790565 3 17691409607714062889", "15196674 1 18411418388939069022", "15352361 1 18411419539689799446", "15961568 22 17896036710677973652", "17492 89 18337954476754590386", "17804303 29 18413107281907423929", "17870717 6 18340215102245345823", "1813 80 17676203610676948389", "19141452 34 18201441419583997039", "200 152 17846777390955591728", "20261772 1 17775000223954412430", "20374829 77 18410289215982641658", "20403669 9 18342462542688473911", "20871999 31 18334854996097644733", "21267235 1 18409738382195220339", "221490 88 18411421752104300688", "2215653 11 18342729724567508703", "22393880 68 18265336114833000326", "2297311 6 18411428318624038615", "23402539 116 18335697243358038478", "23557571 272 18342745087449417412", "23559900 14 18411973685150479952", "2871803 45 18408884036191412418", "3004659 81 18260547810392224906", "3268164 11 17458338619927458581", "335352 9 18410009945326162149", "4214541 1 18411137996209824836", "4921388 177 17023197049291747355", "5104073 3 18271240530828117290", "5283173 99 18261948553160672677", "559249 180 18118397354874023786", "67856867 119 18188209905509130012", "77779 3 18411700959285446964", "9709674 26 18270404867389058750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 1098, 10, -2 }, { 251, 10, -2 }, { 69, 10, -2 }, { 874, 10, -2 }, { 37, 10, -2 }, { -1, 10, -2 }, { -444, 10, -2 }, { -145, 10, -2 }, { -19, 10, -1 }, { -13, 10, -2 }, { 8, 10, -2 }, { -2, 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 { 830187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1993, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.56", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.49", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.46", "30 0.15", "31 0.15", "4 0.09", "5 0.03", "6 0.36", "7 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 4 5 6 7 10 11 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 19, 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 1 } } }