PC-Compounds ::= { { id { id cid 44494700 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 34, 34, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 6, 7, 10, 27, 14, 20, 19, 22, 61, 32, 15, 17, 19, 16, 25, 24, 32, 60, 32, 36, 66, 14, 15, 18, 39, 16, 40, 41, 42, 43, 44, 22, 23, 45, 46, 47, 48, 21, 21, 24, 26, 49, 50, 51, 52, 53, 28, 54, 55, 56, 29, 57, 30, 31, 29, 58, 59, 33, 62, 34, 63, 35, 64, 35, 65, 37, 38, 67, 68, 69, 70, 71, 72, 73 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 45, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -638, 10, -4 }, { 2889, 10, -4 }, { 2815, 10, -4 }, { 14831, 10, -4 }, { 8211, 10, -4 }, { -9766, 10, -4 }, { 152, 10, -2 }, { 1244, 10, -4 }, { -4488, 10, -4 }, { 4177, 10, -4 }, { 1429, 10, -4 }, { 817, 10, -4 }, { -16469, 10, -4 }, { -10238, 10, -4 }, { -1719, 10, -3 }, { -8119, 10, -4 }, { -2325, 10, -4 }, { -30533, 10, -4 }, { 5031, 10, -4 }, { 2461, 10, -4 }, { 3502, 10, -4 }, { 10512, 10, -4 }, { -19, 10, -2 }, { 1811, 10, -4 }, { 15846, 10, -4 }, { 3826, 10, -4 }, { 1895, 10, -4 }, { 1959, 10, -4 }, { 2953, 10, -4 }, { 13539, 10, -4 }, { -10533, 10, -4 }, { 1173, 10, -4 }, { 12757, 10, -4 }, { -11317, 10, -4 }, { 328, 10, -4 }, { 497, 10, -4 }, { 7697, 10, -4 }, { -13884, 10, -4 }, { -10295, 10, -4 }, { -17096, 10, -4 }, { -20333, 10, -4 }, { -24841, 10, -4 }, { -16777, 10, -4 }, { -7158, 10, -4 }, { -1076, 10, -3 }, { -37085, 10, -4 }, { -35068, 10, -4 }, { -30502, 10, -4 }, { 13287, 10, -4 }, { 19092, 10, -4 }, { -10475, 10, -4 }, { -234, 10, -3 }, { 7205, 10, -4 }, { 24789, 10, -4 }, { 18166, 10, -4 }, { 13948, 10, -4 }, { 4724, 10, -4 }, { 1381, 10, -4 }, { 3127, 10, -4 }, { 1895, 10, -4 }, { 16494, 10, -4 }, { 23323, 10, -4 }, { -19726, 10, -4 }, { 21914, 10, -4 }, { -21068, 10, -4 }, { 12, 10, -4 }, { 5756, 10, -4 }, { 2867, 10, -4 }, { 18079, 10, -4 }, { 7795, 10, -4 }, { -18916, 10, -4 }, { -19666, 10, -4 }, { -14234, 10, -4 } }, y { { 9255, 10, -4 }, { 26749, 10, -4 }, { -641, 10, -4 }, { 8899, 10, -4 }, { 37266, 10, -4 }, { 32973, 10, -4 }, { 34271, 10, -4 }, { -51055, 10, -4 }, { 15909, 10, -4 }, { 11581, 10, -4 }, { -27549, 10, -4 }, { -39754, 10, -4 }, { 14292, 10, -4 }, { 1834, 10, -4 }, { 12717, 10, -4 }, { 3785, 10, -4 }, { 29956, 10, -4 }, { 17142, 10, -4 }, { 6474, 10, -4 }, { -1065, 10, -3 }, { -7484, 10, -4 }, { 35057, 10, -4 }, { 31757, 10, -4 }, { -23994, 10, -4 }, { 2965, 10, -4 }, { -17686, 10, -4 }, { 21817, 10, -4 }, { -34152, 10, -4 }, { -31004, 10, -4 }, { 20425, 10, -4 }, { 19325, 10, -4 }, { -40446, 10, -4 }, { 16541, 10, -4 }, { 1544, 10, -3 }, { 14048, 10, -4 }, { -51455, 10, -4 }, { -48737, 10, -4 }, { -5587, 10, -3 }, { 23026, 10, -4 }, { -6651, 10, -4 }, { 2557, 10, -4 }, { 19316, 10, -4 }, { 8325, 10, -4 }, { -5916, 10, -4 }, { 35766, 10, -4 }, { 8463, 10, -4 }, { 25585, 10, -4 }, { 1983, 10, -3 }, { 44742, 10, -4 }, { 28378, 10, -4 }, { 26901, 10, -4 }, { 4242, 10, -3 }, { 27849, 10, -4 }, { 9107, 10, -4 }, { -4032, 10, -4 }, { -2735, 10, -4 }, { -15407, 10, -4 }, { -44712, 10, -4 }, { -38942, 10, -4 }, { -1989, 10, -3 }, { 40692, 10, -4 }, { 22276, 10, -4 }, { 20308, 10, -4 }, { 15486, 10, -4 }, { 13521, 10, -4 }, { -30612, 10, -4 }, { -5956, 10, -3 }, { -40639, 10, -4 }, { -45746, 10, -4 }, { -57666, 10, -4 }, { -58138, 10, -4 }, { -48015, 10, -4 }, { -64859, 10, -4 } }, z { { 78108, 10, -4 }, { 1788, 10, -3 }, { -13078, 10, -4 }, { -47552, 10, -4 }, { -19361, 10, -4 }, { 14452, 10, -4 }, { 16298, 10, -4 }, { -5382, 10, -4 }, { -36462, 10, -4 }, { 9649, 10, -4 }, { -4831, 10, -4 }, { 1478, 10, -3 }, { -14352, 10, -4 }, { -7541, 10, -4 }, { -2972, 10, -3 }, { 7473, 10, -4 }, { -39745, 10, -4 }, { -895, 10, -3 }, { -40507, 10, -4 }, { -22414, 10, -4 }, { -35982, 10, -4 }, { -33231, 10, -4 }, { -54864, 10, -4 }, { -18341, 10, -4 }, { 13044, 10, -4 }, { -45532, 10, -4 }, { 34861, 10, -4 }, { -27896, 10, -4 }, { -41458, 10, -4 }, { 42413, 10, -4 }, { 40684, 10, -4 }, { 816, 10, -4 }, { 55786, 10, -4 }, { 54057, 10, -4 }, { 61608, 10, -4 }, { 23249, 10, -4 }, { 36399, 10, -4 }, { 25639, 10, -4 }, { -12102, 10, -4 }, { -8923, 10, -4 }, { -32361, 10, -4 }, { -33997, 10, -4 }, { 12313, 10, -4 }, { 12464, 10, -4 }, { -35808, 10, -4 }, { -10256, 10, -4 }, { -14264, 10, -4 }, { 1634, 10, -4 }, { -37541, 10, -4 }, { -34248, 10, -4 }, { -59654, 10, -4 }, { -57363, 10, -4 }, { -59483, 10, -4 }, { 14456, 10, -4 }, { 5, 10, -1 }, { 22186, 10, -4 }, { -5612, 10, -3 }, { -2572, 10, -3 }, { -48874, 10, -4 }, { 1761, 10, -4 }, { -15593, 10, -4 }, { 38071, 10, -4 }, { 34983, 10, -4 }, { 61548, 10, -4 }, { 5846, 10, -3 }, { 19131, 10, -4 }, { 18061, 10, -4 }, { 41982, 10, -4 }, { 34587, 10, -4 }, { 42734, 10, -4 }, { 16177, 10, -4 }, { 30634, 10, -4 }, { 31881, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6EF6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1083626, 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 { 60966, 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 { "10165383 225 15892967265886334877", "10190108 129 16533337179056918991", "10940486 97 15663005525802333512", "11285246 1 14445892453664372742", "14725015 67 15381243666228595383", "15320467 1 15596007896738176810", "15351339 4 15601635171616551883", "15439362 3 15388841055453806844", "15927050 60 15675382697820056750", "17627616 140 15892122780562344043", "17899979 19 15751111406400776603", "19311894 1 15159443588041850395", "19958102 18 15527325803481676232", "20771845 165 14734408363700959908", "21796203 349 17052404334913075051", "23559900 14 15163383164100082513", "24771750 20 15677636623758273614", "3027735 51 15888746296312227183", "4017518 198 15890714362218185642", "469060 322 16531647199419412735", "5085150 59 15312839697779805955", "508706 21 16105484193428357124", "5265222 85 15666098490169509224", "5385378 56 16109144372952803365", "70634741 139 15814439148829315881", "9961470 85 15173789835413655541", "9981440 41 15886492211797448167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7326, 10, -1 }, { 1272, 10, -2 }, { 799, 10, -2 }, { 156, 10, -2 }, { 1533, 10, -2 }, { 1325, 10, -2 }, { -77, 10, -2 }, { -829, 10, -2 }, { 174, 10, -2 }, { 157, 10, -2 }, { 16, 10, -2 }, { 12, 10, -2 }, { -104, 10, -2 }, { -77, 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 { 1509938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 41, 47, 43, 28, 10, 26, 48, 52, 11, 57, 30, 44, 25, 21, 20, 22, 62, 46, 51, 17, 38, 14, 61, 32, 13, 53, 3, 58, 23, 31, 18, 56, 5, 8, 2, 59, 42, 24, 45, 12, 55, 29, 16, 34, 27, 6, 4, 15, 33, 7, 37, 50, 60, 39, 35, 19, 49, 9, 36, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.73", "14 0.28", "15 0.3", "16 0.36", "17 0.3", "19 0.54", "2 1.45", "20 0.08", "21 0.09", "22 0.28", "24 0.12", "25 0.36", "26 -0.15", "27 -0.01", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.69", "33 -0.15", "34 -0.15", "35 0.18", "36 0.3", "4 -0.57", "5 -0.68", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.37", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.37", "7 -0.65", "8 -0.57", "9 -0.66" } }, { 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 { 11, 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 { "12", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 36 37 38 hydrophobe", "6 20 21 24 26 28 29 rings", "6 27 30 31 33 34 35 rings" } } }, count { heavy-atom 38, 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 } } }