PC-Compounds ::= { { id { id cid 6442778 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 36, parity same, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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 { { -41482, 10, -4 }, { 17452, 10, -4 }, { 9427, 10, -4 }, { -41986, 10, -4 }, { -30882, 10, -4 }, { -55789, 10, -4 }, { -16676, 10, -4 }, { -67064, 10, -4 }, { -13058, 10, -4 }, { -9714, 10, -4 }, { 25975, 10, -4 }, { 35482, 10, -4 }, { -8667, 10, -4 }, { 25708, 10, -4 }, { 35895, 10, -4 }, { 5325, 10, -4 }, { 18456, 10, -4 }, { 28308, 10, -4 }, { 9014, 10, -4 }, { 12758, 10, -4 }, { 24574, 10, -4 }, { 2037, 10, -3 }, { 16573, 10, -4 }, { -40648, 10, -4 }, { -3241, 10, -3 }, { -31595, 10, -4 }, { -56363, 10, -4 }, { -57369, 10, -4 }, { -9568, 10, -4 }, { -15539, 10, -4 }, { -76713, 10, -4 }, { -65908, 10, -4 }, { -6736, 10, -3 }, { -13235, 10, -4 }, { -42531, 10, -4 }, { -7521, 10, -4 }, { 15812, 10, -4 }, { 28867, 10, -4 }, { 32963, 10, -4 }, { 45661, 10, -4 }, { -15188, 10, -4 }, { -12659, 10, -4 }, { 35835, 10, -4 }, { 22413, 10, -4 }, { 42695, 10, -4 }, { 9487, 10, -4 }, { 14078, 10, -4 }, { 10165, 10, -4 }, { 29337, 10, -4 }, { 4306, 10, -4 }, { 1325, 10, -4 }, { 22595, 10, -4 }, { 32658, 10, -4 }, { 25389, 10, -4 }, { 11646, 10, -4 } }, y { { -12429, 10, -4 }, { 43345, 10, -4 }, { 37985, 10, -4 }, { -339, 10, -4 }, { -326, 10, -4 }, { 709, 10, -4 }, { -1573, 10, -4 }, { 725, 10, -4 }, { 9775, 10, -4 }, { 9174, 10, -4 }, { 14666, 10, -4 }, { 2653, 10, -4 }, { -3019, 10, -4 }, { 23364, 10, -4 }, { -5688, 10, -4 }, { -4925, 10, -4 }, { -21782, 10, -4 }, { -16576, 10, -4 }, { -27888, 10, -4 }, { -15804, 10, -4 }, { -32339, 10, -4 }, { -35073, 10, -4 }, { 35367, 10, -4 }, { 799, 10, -3 }, { -8759, 10, -4 }, { 8834, 10, -4 }, { 9874, 10, -4 }, { -7766, 10, -4 }, { -1544, 10, -4 }, { -11303, 10, -4 }, { 1898, 10, -4 }, { 8995, 10, -4 }, { -8642, 10, -4 }, { 19645, 10, -4 }, { -19856, 10, -4 }, { 18639, 10, -4 }, { 1114, 10, -3 }, { 20897, 10, -4 }, { -3366, 10, -4 }, { 6306, 10, -4 }, { -144, 10, -3 }, { -11913, 10, -4 }, { 27039, 10, -4 }, { 17352, 10, -4 }, { -2567, 10, -4 }, { 2866, 10, -4 }, { -13577, 10, -4 }, { -26288, 10, -4 }, { -22061, 10, -4 }, { -35113, 10, -4 }, { -25506, 10, -4 }, { -16147, 10, -4 }, { -38369, 10, -4 }, { -42896, 10, -4 }, { 51217, 10, -4 } }, z { { 2548, 10, -4 }, { 13352, 10, -4 }, { -7173, 10, -4 }, { -4979, 10, -4 }, { -15588, 10, -4 }, { -11565, 10, -4 }, { -9903, 10, -4 }, { -1322, 10, -4 }, { -753, 10, -4 }, { 12232, 10, -4 }, { -9167, 10, -4 }, { -8228, 10, -4 }, { 20921, 10, -4 }, { 3447, 10, -4 }, { -20686, 10, -4 }, { 26075, 10, -4 }, { -12577, 10, -4 }, { -22624, 10, -4 }, { 1532, 10, -3 }, { 23491, 10, -4 }, { -3833, 10, -4 }, { 8616, 10, -4 }, { 2396, 10, -4 }, { 2003, 10, -4 }, { -22449, 10, -4 }, { -21591, 10, -4 }, { -17549, 10, -4 }, { -18347, 10, -4 }, { -18261, 10, -4 }, { -5046, 10, -4 }, { -6357, 10, -4 }, { 5756, 10, -4 }, { 4331, 10, -4 }, { -5348, 10, -4 }, { -3642, 10, -4 }, { 17166, 10, -4 }, { -11308, 10, -4 }, { -17734, 10, -4 }, { 572, 10, -4 }, { -6346, 10, -4 }, { 29611, 10, -4 }, { 16028, 10, -4 }, { 5463, 10, -4 }, { 11983, 10, -4 }, { -28565, 10, -4 }, { 32415, 10, -4 }, { -6821, 10, -4 }, { -18181, 10, -4 }, { -31953, 10, -4 }, { 2212, 10, -3 }, { 7907, 10, -4 }, { 28163, 10, -4 }, { -791, 10, -3 }, { 14248, 10, -4 }, { 12614, 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 "00624F1A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 165141, 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 { 35579, 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 { "11140007 195 12031790249389968879", "11578080 2 17270872841671046992", "12156800 1 16766157782785589434", "13773456 73 15574721296163956211", "14251757 17 18267879447998966295", "14251764 3 18042409204081662190", "15664445 248 18342450448108138672", "1813 80 18128244606897954603", "19026451 147 18338232652927080662", "23419403 2 17903673935053954211", "238 59 18267602358336319542", "3524813 1 17248138424285093762", "6438718 38 16824203819072453402", "7471813 234 17755867416114311754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 921, 10, -2 }, { 456, 10, -2 }, { 245, 10, -2 }, { 2055, 10, -2 }, { 357, 10, -2 }, { -78, 10, -2 }, { -183, 10, -2 }, { 522, 10, -2 }, { -621, 10, -2 }, { -139, 10, -2 }, { -146, 10, -2 }, { -101, 10, -2 }, { 36, 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 { 862134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2795, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 21, 22, 10, 65, 48, 74, 9, 71, 119, 67, 36, 55, 102, 79, 3, 81, 73, 89, 34, 85, 87, 117, 121, 18, 40, 69, 31, 1, 44, 58, 80, 97, 115, 96, 32, 20, 99, 68, 41, 78, 53, 38, 59, 93, 77, 112, 86, 70, 84, 91, 90, 37, 35, 75, 103, 106, 39, 51, 83, 45, 118, 120, 64, 72, 50, 98, 27, 105, 114, 30, 56, 76, 88, 92, 42, 109, 110, 61, 4, 13, 60, 104, 95, 82, 19, 62, 33, 12, 5, 24, 15, 107, 101, 16, 54, 26, 94, 29, 6, 116, 47, 43, 17, 57, 28, 108, 113, 63, 14, 8, 49, 111, 100, 66, 7, 23, 11, 52, 46, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.14", "9 -0.29" } }, { 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 { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }