PC-Compounds ::= { { id { id cid 11976859 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 5, 6, 13, 44, 24, 25, 24, 6, 7, 26, 9, 27, 8, 28, 29, 10, 30, 31, 11, 32, 12, 33, 34, 13, 35, 14, 36, 37, 15, 38, 39, 40, 41, 16, 42, 43, 17, 45, 18, 46, 21, 47, 48, 20, 22, 49, 50, 23, 51, 52, 22, 53, 54, 24, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 11, below 38, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 32, right 11, rtop 35, rbottom 13, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 45, right 17, rtop 18, rbottom 46, parity same, type planar }, planar { left 21, ltop 18, 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, 56, 57, 58, 59 }, conformers { { x { { 13643, 10, -4 }, { -18582, 10, -4 }, { 17507, 10, -4 }, { -271, 10, -3 }, { 17371, 10, -4 }, { 11207, 10, -4 }, { 31966, 10, -4 }, { 36101, 10, -4 }, { -2319, 10, -4 }, { 51112, 10, -4 }, { -5153, 10, -4 }, { 55126, 10, -4 }, { -18738, 10, -4 }, { 701, 10, -2 }, { -30705, 10, -4 }, { -43605, 10, -4 }, { -48627, 10, -4 }, { -42023, 10, -4 }, { -21322, 10, -4 }, { -15909, 10, -4 }, { -45325, 10, -4 }, { -36105, 10, -4 }, { -897, 10, -4 }, { 4139, 10, -4 }, { 2375, 10, -3 }, { 11534, 10, -4 }, { 17706, 10, -4 }, { 34896, 10, -4 }, { 3752, 10, -3 }, { 33279, 10, -4 }, { 30511, 10, -4 }, { -10297, 10, -4 }, { 56667, 10, -4 }, { 53858, 10, -4 }, { 3206, 10, -4 }, { 5225, 10, -3 }, { 49776, 10, -4 }, { -20042, 10, -4 }, { 75725, 10, -4 }, { 72746, 10, -4 }, { 73269, 10, -4 }, { -29495, 10, -4 }, { -31713, 10, -4 }, { -11602, 10, -4 }, { -49074, 10, -4 }, { -58219, 10, -4 }, { -46004, 10, -4 }, { -31297, 10, -4 }, { -16397, 10, -4 }, { -18363, 10, -4 }, { -17937, 10, -4 }, { -21355, 10, -4 }, { -55813, 10, -4 }, { -39404, 10, -4 }, { 459, 10, -3 }, { 1218, 10, -4 }, { 34345, 10, -4 }, { 22885, 10, -4 }, { 19264, 10, -4 } }, y { { 37235, 10, -4 }, { 8209, 10, -4 }, { -24778, 10, -4 }, { -33976, 10, -4 }, { 234, 10, -2 }, { 29551, 10, -4 }, { 20996, 10, -4 }, { 7832, 10, -4 }, { 25253, 10, -4 }, { 5223, 10, -4 }, { 14365, 10, -4 }, { -7744, 10, -4 }, { 9468, 10, -4 }, { -10201, 10, -4 }, { 18293, 10, -4 }, { 10537, 10, -4 }, { 416, 10, -3 }, { 3951, 10, -4 }, { -15311, 10, -4 }, { -22418, 10, -4 }, { -8596, 10, -4 }, { -17185, 10, -4 }, { -20288, 10, -4 }, { -27263, 10, -4 }, { -30711, 10, -4 }, { 16768, 10, -4 }, { 31678, 10, -4 }, { 2077, 10, -3 }, { 29266, 10, -4 }, { 8121, 10, -4 }, { -471, 10, -4 }, { 31825, 10, -4 }, { 1362, 10, -3 }, { 468, 10, -3 }, { 8094, 10, -4 }, { -7303, 10, -4 }, { -16207, 10, -4 }, { -601, 10, -4 }, { -2066, 10, -4 }, { -19529, 10, -4 }, { -11, 10, -1 }, { 22808, 10, -4 }, { 26648, 10, -4 }, { 1858, 10, -4 }, { 10175, 10, -4 }, { -848, 10, -4 }, { 12348, 10, -4 }, { 5607, 10, -4 }, { -1954, 10, -3 }, { -4778, 10, -4 }, { -33181, 10, -4 }, { -19016, 10, -4 }, { -10754, 10, -4 }, { -26093, 10, -4 }, { -2425, 10, -3 }, { -9587, 10, -4 }, { -28025, 10, -4 }, { -41609, 10, -4 }, { -26832, 10, -4 } }, z { { -10893, 10, -4 }, { 30913, 10, -4 }, { 6782, 10, -4 }, { 13025, 10, -4 }, { -11266, 10, -4 }, { 96, 10, -3 }, { -12092, 10, -4 }, { -5371, 10, -4 }, { 4979, 10, -4 }, { -6659, 10, -4 }, { 12309, 10, -4 }, { 365, 10, -4 }, { 1666, 10, -3 }, { -61, 10, -3 }, { 12792, 10, -4 }, { 12969, 10, -4 }, { 2289, 10, -4 }, { -11185, 10, -4 }, { -21501, 10, -4 }, { -9062, 10, -4 }, { -18723, 10, -4 }, { -23323, 10, -4 }, { -7004, 10, -4 }, { 5432, 10, -4 }, { 18214, 10, -4 }, { -17514, 10, -4 }, { 9389, 10, -4 }, { -22657, 10, -4 }, { -7488, 10, -4 }, { 5228, 10, -4 }, { -9869, 10, -4 }, { 1693, 10, -4 }, { -2308, 10, -4 }, { -17263, 10, -4 }, { 15399, 10, -4 }, { 10935, 10, -4 }, { -4099, 10, -4 }, { 12582, 10, -4 }, { 4079, 10, -4 }, { 4468, 10, -4 }, { -11057, 10, -4 }, { 2899, 10, -4 }, { 19841, 10, -4 }, { 33267, 10, -4 }, { 22354, 10, -4 }, { 341, 10, -3 }, { -17022, 10, -4 }, { -10291, 10, -4 }, { -30362, 10, -4 }, { -21542, 10, -4 }, { -9881, 10, -4 }, { -18, 10, -3 }, { -20626, 10, -4 }, { -28602, 10, -4 }, { -15619, 10, -4 }, { -6056, 10, -4 }, { 18076, 10, -4 }, { 17777, 10, -4 }, { 27409, 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 "00B6C09B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 188417, 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 { 35522, 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 { "11211813 140 18264189362865151882", "11578080 2 15719668732647418489", "11828532 37 16987138634858779287", "12035759 4 18342171180796904095", "12712778 12 17346595304847214261", "13947920 75 17989203733693257550", "14251740 79 18127134297601213837", "14840074 17 18268994189348308385", "15297060 5 17203050681918333011", "15420108 30 17768541490710512152", "437795 70 18056784069444359838", "44575985 13 17677629704003618262", "463206 1 18341618135048987257", "5282940 2 18412261744617588207", "57527295 17 17268345441936852597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1147, 10, -2 }, { 439, 10, -2 }, { 229, 10, -2 }, { 1224, 10, -2 }, { 34, 10, -2 }, { -48, 10, -2 }, { 155, 10, -2 }, { 277, 10, -2 }, { 152, 10, -2 }, { -39, 10, -2 }, { -228, 10, -2 }, { 48, 10, -2 }, { -377, 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 { 939365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3001, 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 { 1, 21, 108, 64, 130, 90, 3, 125, 19, 77, 69, 17, 80, 98, 79, 7, 95, 42, 6, 87, 57, 13, 11, 105, 38, 91, 120, 32, 115, 73, 62, 84, 16, 124, 51, 65, 40, 47, 4, 122, 61, 20, 101, 28, 104, 18, 126, 113, 63, 67, 123, 25, 8, 10, 128, 55, 22, 30, 109, 93, 86, 119, 112, 5, 71, 59, 88, 44, 48, 111, 60, 27, 52, 31, 15, 114, 78, 103, 83, 117, 41, 29, 70, 2, 75, 9, 66, 54, 116, 37, 46, 43, 89, 74, 82, 97, 45, 121, 110, 26, 118, 127, 76, 102, 35, 49, 14, 56, 85, 36, 58, 100, 33, 23, 39, 50, 34, 72, 129, 12, 92, 106, 107, 96, 68, 81, 24, 99, 53, 94 } } } } }, 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 -0.3", "11 -0.29", "13 0.42", "15 0.14", "16 -0.29", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "21 -0.29", "22 -0.29", "23 0.06", "24 0.66", "25 0.28", "26 0.1", "27 0.1", "3 -0.43", "32 0.15", "35 0.15", "4 -0.57", "44 0.4", "45 0.15", "46 0.15", "5 -0.05", "53 0.15", "54 0.15", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 156, 10, -1 } }, { 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 14 hydrophobe", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "4 19 20 22 23 hydrophobe", "4 7 8 10 12 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }