PC-Compounds ::= { { id { id cid 44559173 }, 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, 55 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 45, 14, 47, 15, 48, 20, 52, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 35, 36, 17, 37, 15, 17, 38, 18, 39, 20, 40, 41, 42, 19, 43, 44, 21, 46, 22, 49, 23, 50, 51, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 38, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 18, below 39, parity any, type tetrahedral }, planar { left 13, ltop 11, lbottom 37, right 17, rtop 42, rbottom 14, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 46, right 21, rtop 22, rbottom 49, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -37707, 10, -4 }, { -38698, 10, -4 }, { -25806, 10, -4 }, { 58617, 10, -4 }, { 40774, 10, -4 }, { 3141, 10, -4 }, { -9127, 10, -4 }, { 14275, 10, -4 }, { -20676, 10, -4 }, { 26959, 10, -4 }, { -26702, 10, -4 }, { 3843, 10, -3 }, { -31655, 10, -4 }, { -31794, 10, -4 }, { -204, 10, -2 }, { 51215, 10, -4 }, { -27478, 10, -4 }, { -9259, 10, -4 }, { -13659, 10, -4 }, { 49314, 10, -4 }, { -5938, 10, -4 }, { 803, 10, -3 }, { 8141, 10, -4 }, { 48, 10, -3 }, { 6803, 10, -4 }, { -6197, 10, -4 }, { -12564, 10, -4 }, { 10606, 10, -4 }, { 16866, 10, -4 }, { -17327, 10, -4 }, { -28601, 10, -4 }, { 30675, 10, -4 }, { 24183, 10, -4 }, { -19329, 10, -4 }, { 40936, 10, -4 }, { 34837, 10, -4 }, { -38955, 10, -4 }, { -39102, 10, -4 }, { -1565, 10, -3 }, { 54883, 10, -4 }, { 58923, 10, -4 }, { -20236, 10, -4 }, { -4187, 10, -4 }, { -1876, 10, -4 }, { -34311, 10, -4 }, { -23573, 10, -4 }, { -41644, 10, -4 }, { -18436, 10, -4 }, { -9941, 10, -4 }, { 1324, 10, -3 }, { 13764, 10, -4 }, { 57528, 10, -4 }, { 2721, 10, -4 }, { 18442, 10, -4 }, { 356, 10, -3 } }, y { { 36205, 10, -4 }, { -11365, 10, -4 }, { -33124, 10, -4 }, { 8447, 10, -4 }, { -5198, 10, -4 }, { 22373, 10, -4 }, { 21408, 10, -4 }, { 13017, 10, -4 }, { 30503, 10, -4 }, { 13758, 10, -4 }, { 27367, 10, -4 }, { 4412, 10, -4 }, { 13215, 10, -4 }, { -9616, 10, -4 }, { -19999, 10, -4 }, { 5697, 10, -4 }, { 4726, 10, -4 }, { -17715, 10, -4 }, { -17308, 10, -4 }, { 2316, 10, -4 }, { -2119, 10, -3 }, { -26413, 10, -4 }, { -41515, 10, -4 }, { 19716, 10, -4 }, { 32706, 10, -4 }, { 24264, 10, -4 }, { 11041, 10, -4 }, { 2716, 10, -4 }, { 15417, 10, -4 }, { 40959, 10, -4 }, { 29962, 10, -4 }, { 24083, 10, -4 }, { 11695, 10, -4 }, { 29525, 10, -4 }, { 6331, 10, -4 }, { -5943, 10, -4 }, { 9837, 10, -4 }, { -12138, 10, -4 }, { -20032, 10, -4 }, { 15999, 10, -4 }, { -986, 10, -4 }, { 831, 10, -3 }, { -8267, 10, -4 }, { -25671, 10, -4 }, { 45304, 10, -4 }, { -13497, 10, -4 }, { -20625, 10, -4 }, { -39447, 10, -4 }, { -20607, 10, -4 }, { -21651, 10, -4 }, { -23742, 10, -4 }, { 6171, 10, -4 }, { -44604, 10, -4 }, { -45119, 10, -4 }, { -46523, 10, -4 } }, z { { -3023, 10, -4 }, { -25645, 10, -4 }, { -11277, 10, -4 }, { -22119, 10, -4 }, { -18837, 10, -4 }, { 8271, 10, -4 }, { 1738, 10, -3 }, { 13027, 10, -4 }, { 13036, 10, -4 }, { 4478, 10, -4 }, { -737, 10, -4 }, { 8553, 10, -4 }, { -1934, 10, -4 }, { -13224, 10, -4 }, { -129, 10, -2 }, { 268, 10, -4 }, { -11462, 10, -4 }, { -2553, 10, -4 }, { 118, 10, -2 }, { -14342, 10, -4 }, { 2206, 10, -3 }, { 20472, 10, -4 }, { 18709, 10, -4 }, { -2015, 10, -4 }, { 8119, 10, -4 }, { 27563, 10, -4 }, { 18002, 10, -4 }, { 12995, 10, -4 }, { 23412, 10, -4 }, { 13167, 10, -4 }, { 20625, 10, -4 }, { 4666, 10, -4 }, { -5928, 10, -4 }, { -8553, 10, -4 }, { 19059, 10, -4 }, { 8057, 10, -4 }, { 5378, 10, -4 }, { -5435, 10, -4 }, { -22808, 10, -4 }, { 1025, 10, -4 }, { 4254, 10, -4 }, { -18759, 10, -4 }, { -4841, 10, -4 }, { -4035, 10, -4 }, { -2521, 10, -4 }, { 14065, 10, -4 }, { -26075, 10, -4 }, { -1179, 10, -3 }, { 32145, 10, -4 }, { 12098, 10, -4 }, { 2943, 10, -3 }, { -31599, 10, -4 }, { 9713, 10, -4 }, { 17827, 10, -4 }, { 27307, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A7EB4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 186211, 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 { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 18261972746795392185", "13941206 138 18260838055359773506", "14114211 68 18041268916309152607", "14251740 79 18409448111367989744", "14251757 17 17917991659643593772", "14251757 5 18272378585155134828", "15322534 239 18337114445760306962", "15463212 79 18261395512097937448", "20600515 1 17322631590617132504", "22907989 373 17824556385475516410", "23559900 14 17703498944457189624", "474144 1 17976529516592808755", "484985 159 16557929843707420596", "5282940 2 18119518847743208610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 918, 10, -2 }, { 482, 10, -2 }, { 246, 10, -2 }, { 1388, 10, -2 }, { 197, 10, -2 }, { 44, 10, -2 }, { -427, 10, -2 }, { 768, 10, -2 }, { -419, 10, -2 }, { -259, 10, -2 }, { 48, 10, -2 }, { 132, 10, -2 }, { -193, 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 { 838041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 51, 61, 49, 42, 39, 55, 95, 25, 37, 38, 58, 54, 91, 20, 67, 59, 63, 79, 64, 44, 77, 90, 73, 12, 47, 14, 80, 33, 8, 87, 35, 36, 68, 22, 24, 82, 26, 65, 74, 34, 93, 72, 15, 27, 70, 50, 9, 7, 41, 2, 88, 31, 66, 10, 85, 32, 53, 21, 94, 45, 81, 92, 62, 23, 19, 57, 86, 17, 43, 75, 48, 76, 29, 6, 96, 71, 16, 56, 60, 83, 84, 28, 46, 52, 78, 4, 89, 30, 3, 40, 69, 13, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "11 0.42", "13 -0.29", "14 0.42", "15 0.28", "16 0.06", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "22 0.14", "3 -0.68", "37 0.15", "4 -0.65", "42 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.57", "52 0.5" } }, { 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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }