PC-Compounds ::= { { id { id cid 66632686 }, 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 }, element { o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 28, 28, 28 }, aid2 { 17, 26, 20, 28, 25, 46, 5, 9, 19, 11, 12, 15, 27, 9, 10, 11, 15, 12, 14, 13, 16, 18, 21, 17, 29, 30, 20, 31, 20, 22, 32, 33, 34, 35, 24, 36, 23, 25, 24, 27, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, double, single, double, triple, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -9844, 10, -4 }, { -37558, 10, -4 }, { 3816, 10, -3 }, { -10174, 10, -4 }, { 2723, 10, -4 }, { -38787, 10, -4 }, { 60546, 10, -4 }, { -11074, 10, -4 }, { -18914, 10, -4 }, { -17459, 10, -4 }, { 2149, 10, -4 }, { -31555, 10, -4 }, { 14492, 10, -4 }, { -10148, 10, -4 }, { -32702, 10, -4 }, { -3794, 10, -3 }, { -16892, 10, -4 }, { 21235, 10, -4 }, { -13519, 10, -4 }, { -30777, 10, -4 }, { 19695, 10, -4 }, { 33181, 10, -4 }, { 38383, 10, -4 }, { 31642, 10, -4 }, { 40135, 10, -4 }, { 4356, 10, -4 }, { 50622, 10, -4 }, { -39976, 10, -4 }, { 604, 10, -4 }, { -39075, 10, -4 }, { -48806, 10, -4 }, { 17151, 10, -4 }, { -17955, 10, -4 }, { -4468, 10, -4 }, { -20613, 10, -4 }, { 14554, 10, -4 }, { 35558, 10, -4 }, { 50868, 10, -4 }, { 36185, 10, -4 }, { 7476, 10, -4 }, { 8626, 10, -4 }, { 8321, 10, -4 }, { -45391, 10, -4 }, { -46119, 10, -4 }, { -30536, 10, -4 }, { 42824, 10, -4 } }, y { { -33749, 10, -4 }, { -34196, 10, -4 }, { -18076, 10, -4 }, { 36404, 10, -4 }, { 32838, 10, -4 }, { 13189, 10, -4 }, { -15027, 10, -4 }, { 14532, 10, -4 }, { 25898, 10, -4 }, { 193, 10, -3 }, { 19542, 10, -4 }, { 1896, 10, -4 }, { 12227, 10, -4 }, { -10037, 10, -4 }, { 25291, 10, -4 }, { -1045, 10, -3 }, { -22183, 10, -4 }, { 7701, 10, -4 }, { 50392, 10, -4 }, { -22385, 10, -4 }, { 9678, 10, -4 }, { 625, 10, -4 }, { -1924, 10, -4 }, { 2605, 10, -4 }, { -4079, 10, -4 }, { -32634, 10, -4 }, { -9159, 10, -4 }, { -40849, 10, -4 }, { -9466, 10, -4 }, { 33962, 10, -4 }, { -10875, 10, -4 }, { 967, 10, -3 }, { 51906, 10, -4 }, { 56443, 10, -4 }, { 53044, 10, -4 }, { 1313, 10, -3 }, { 699, 10, -4 }, { -1917, 10, -4 }, { 879, 10, -4 }, { -27056, 10, -4 }, { -28532, 10, -4 }, { -42785, 10, -4 }, { -50115, 10, -4 }, { -3461, 10, -3 }, { -43353, 10, -4 }, { -20792, 10, -4 } }, z { { -4447, 10, -4 }, { -2743, 10, -4 }, { 21574, 10, -4 }, { 1302, 10, -4 }, { 192, 10, -4 }, { 1222, 10, -4 }, { -7924, 10, -4 }, { -428, 10, -4 }, { 999, 10, -4 }, { -1052, 10, -4 }, { -857, 10, -4 }, { -159, 10, -4 }, { -2246, 10, -4 }, { -2495, 10, -4 }, { 1824, 10, -4 }, { -764, 10, -4 }, { -3061, 10, -4 }, { 9095, 10, -4 }, { 2664, 10, -4 }, { -2196, 10, -4 }, { -14935, 10, -4 }, { 7749, 10, -4 }, { -4942, 10, -4 }, { -16283, 10, -4 }, { 20121, 10, -4 }, { -5257, 10, -4 }, { -6589, 10, -4 }, { 9637, 10, -4 }, { -3127, 10, -4 }, { 2939, 10, -4 }, { -12, 10, -3 }, { 18988, 10, -4 }, { 12535, 10, -4 }, { 167, 10, -3 }, { -5214, 10, -4 }, { -23874, 10, -4 }, { -26248, 10, -4 }, { 19735, 10, -4 }, { 29058, 10, -4 }, { -14155, 10, -4 }, { 396, 10, -3 }, { -6335, 10, -4 }, { 7546, 10, -4 }, { 16206, 10, -4 }, { 14579, 10, -4 }, { 29662, 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 "03F8BBEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949841, 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 { 55952, 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 { "10411042 1 18267590289373391999", "10616163 171 18410015394890782046", "10693767 8 17627492068119666839", "1100329 8 18411705426426306065", "12236239 1 17750245707666552348", "12553582 1 18053102014580485695", "12788726 201 18334863792269879440", "13140716 1 18342182206289715569", "13726171 33 18053416380617904116", "13785724 45 18123485018651458971", "138480 1 16105018687323039399", "14363568 33 17617118222200586898", "14866123 147 18340496599440743195", "15042514 8 18410864256696074109", "15230672 131 17761502387927769582", "15439362 3 16750997209160840300", "15927050 60 17622165659847357325", "16752209 62 18410291393493806180", "19319366 153 17465104138818177446", "20511986 3 17749661888646335748", "20600515 1 18272656757228693609", "20905425 154 18127418847436800991", "21421861 104 17688306107257891785", "23184049 29 18267298927244594845", "23559900 14 18272089358269032228", "350125 39 17691417312826895293", "3882209 13 17192313109392417662", "463206 1 18260545679603416467", "508706 21 18270686346539534590", "5265222 85 18270694078393141294", "59755656 215 18339642231307906399", "602551 16 18341610361732895568", "613672 6 18196634392827189670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 913, 10, -2 }, { 549, 10, -2 }, { 123, 10, -2 }, { 848, 10, -2 }, { 178, 10, -2 }, { 38, 10, -2 }, { -667, 10, -2 }, { 52, 10, -2 }, { -677, 10, -2 }, { 52, 10, -2 }, { 179, 10, -2 }, { -44, 10, -2 }, { -15, 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 { 1200321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 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 { "33", "1 -0.36", "11 0.23", "12 0.31", "13 0.05", "14 -0.15", "15 0.16", "16 -0.15", "17 0.08", "18 -0.15", "19 0.26", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.14", "23 0.07", "24 -0.15", "25 0.42", "26 0.28", "27 0.48", "28 0.28", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "4 0.31", "46 0.4", "5 -0.71", "6 -0.62", "7 -0.56", "9 -0.15" } }, { 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 { 4, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 4 5 8 9 11 rings", "6 10 12 14 16 17 20 rings", "6 13 18 21 22 23 24 rings", "6 6 8 9 10 12 15 rings" } } }, count { heavy-atom 28, 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 1 } } }