PC-Compound ::= { id { id cid 45969567 }, 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, 49, 50, 51, 52, 53, 54 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 27, 6, 7, 10, 8, 9, 11, 10, 17, 15, 17, 8, 31, 32, 9, 33, 34, 35, 38, 36, 37, 12, 13, 14, 15, 16, 18, 19, 39, 20, 22, 40, 23, 21, 41, 21, 42, 24, 43, 44, 24, 45, 25, 26, 46, 28, 47, 29, 48, 49, 50, 51, 30, 52, 30, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 54118, 10, -4 }, { 261, 10, -3 }, { 30652, 10, -4 }, { -16878, 10, -4 }, { -38525, 10, -4 }, { 9452, 10, -4 }, { 10065, 10, -4 }, { 23518, 10, -4 }, { 24143, 10, -4 }, { -11372, 10, -4 }, { 39724, 10, -4 }, { -18732, 10, -4 }, { 51365, 10, -4 }, { 37097, 10, -4 }, { -327, 10, -2 }, { -12751, 10, -4 }, { -30299, 10, -4 }, { 60381, 10, -4 }, { 46112, 10, -4 }, { -40402, 10, -4 }, { 57754, 10, -4 }, { -20689, 10, -4 }, { -3661, 10, -3 }, { -3453, 10, -3 }, { -49235, 10, -4 }, { -30102, 10, -4 }, { 6625, 10, -3 }, { -55353, 10, -4 }, { -36218, 10, -4 }, { -48844, 10, -4 }, { 3882, 10, -4 }, { 9598, 10, -4 }, { 10663, 10, -4 }, { 4833, 10, -4 }, { 28925, 10, -4 }, { 23497, 10, -4 }, { 29691, 10, -4 }, { 22813, 10, -4 }, { 28199, 10, -4 }, { -1963, 10, -4 }, { 69617, 10, -4 }, { 44073, 10, -4 }, { -51258, 10, -4 }, { 64766, 10, -4 }, { -16109, 10, -4 }, { -408, 10, -2 }, { -54527, 10, -4 }, { -20302, 10, -4 }, { 6623, 10, -3 }, { 75032, 10, -4 }, { 6682, 10, -3 }, { -65174, 10, -4 }, { -31163, 10, -4 }, { -53606, 10, -4 } }, y { { 5172, 10, -4 }, { 8782, 10, -4 }, { 7699, 10, -4 }, { -41, 10, -2 }, { 6485, 10, -4 }, { 8765, 10, -4 }, { 3031, 10, -4 }, { 14621, 10, -4 }, { 9037, 10, -4 }, { 8169, 10, -4 }, { -2549, 10, -4 }, { 19982, 10, -4 }, { -3696, 10, -4 }, { -1173, 10, -3 }, { 18586, 10, -4 }, { 32685, 10, -4 }, { -4199, 10, -4 }, { -14025, 10, -4 }, { -22059, 10, -4 }, { 30186, 10, -4 }, { -23207, 10, -4 }, { 44108, 10, -4 }, { -17118, 10, -4 }, { 42855, 10, -4 }, { -19025, 10, -4 }, { -27727, 10, -4 }, { 3213, 10, -4 }, { -31544, 10, -4 }, { -40244, 10, -4 }, { -42153, 10, -4 }, { 14839, 10, -4 }, { -1459, 10, -4 }, { -7857, 10, -4 }, { 505, 10, -3 }, { 14072, 10, -4 }, { 19676, 10, -4 }, { 4105, 10, -4 }, { 25276, 10, -4 }, { -1122, 10, -3 }, { 33958, 10, -4 }, { -15558, 10, -4 }, { -2921, 10, -3 }, { 29477, 10, -4 }, { -31255, 10, -4 }, { 53938, 10, -4 }, { 51722, 10, -4 }, { -1099, 10, -3 }, { -2654, 10, -3 }, { -6301, 10, -4 }, { 4335, 10, -4 }, { 11147, 10, -4 }, { -33039, 10, -4 }, { -48503, 10, -4 }, { -51899, 10, -4 } }, z { { 136, 10, -2 }, { -626, 10, -4 }, { -1521, 10, -4 }, { 45, 10, -3 }, { 622, 10, -4 }, { -13655, 10, -4 }, { 10716, 10, -4 }, { -12259, 10, -4 }, { 1154, 10, -3 }, { -203, 10, -4 }, { -3975, 10, -4 }, { -478, 10, -4 }, { 3621, 10, -4 }, { -14141, 10, -4 }, { -32, 10, -4 }, { -1161, 10, -4 }, { 828, 10, -4 }, { 1052, 10, -4 }, { -16711, 10, -4 }, { -29, 10, -3 }, { -9115, 10, -4 }, { -1405, 10, -4 }, { 1533, 10, -4 }, { -969, 10, -4 }, { -4084, 10, -4 }, { 7828, 10, -4 }, { 20834, 10, -4 }, { -3404, 10, -4 }, { 851, 10, -3 }, { 2893, 10, -4 }, { -20893, 10, -4 }, { -17541, 10, -4 }, { 9492, 10, -4 }, { 20143, 10, -4 }, { -21781, 10, -4 }, { 14141, 10, -4 }, { 19592, 10, -4 }, { -9723, 10, -4 }, { -203, 10, -2 }, { -1462, 10, -4 }, { 6523, 10, -4 }, { -24628, 10, -4 }, { 42, 10, -4 }, { -11126, 10, -4 }, { -1921, 10, -4 }, { -1152, 10, -4 }, { -9149, 10, -4 }, { 12388, 10, -4 }, { 26262, 10, -4 }, { 14383, 10, -4 }, { 2836, 10, -3 }, { -7795, 10, -4 }, { 1343, 10, -3 }, { 3423, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BD709F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1354076, 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 { 4585, 10, -2 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59159, 10, -2 }, { 1517, 10, -2 }, { 559, 10, -2 }, { 127, 10, -2 }, { 1725, 10, -2 }, { 69, 10, -2 }, { 11, 10, -2 }, { -1174, 10, -2 }, { 181, 10, -2 }, { -1194, 10, -2 }, { -8, 10, -2 }, { 231, 10, -2 }, { -26, 10, -2 }, { 196, 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 { 1311054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3132, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 31, 23, 17, 11, 22, 27, 18, 34, 25, 5, 7, 35, 20, 10, 29, 24, 9, 13, 28, 32, 33, 12, 1, 26, 3, 19, 6, 21, 30, 15, 14, 8, 16, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.36", "10 0.41", "11 0.1", "13 0.08", "14 -0.15", "15 0.31", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "39 0.15", "4 -0.62", "40 0.15", "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 -0.62", "52 0.15", "53 0.15", "54 0.15", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 3 cation", "3 2 4 10 cation", "3 4 5 17 cation", "6 11 13 14 18 19 21 rings", "6 12 15 16 20 22 24 rings", "6 2 3 6 7 8 9 rings", "6 23 25 26 28 29 30 rings", "6 4 5 10 12 15 17 rings" } } }, count { heavy-atom 30, 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 } }