PC-Compounds ::= { { id { id cid 5283205 }, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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 { { -10128, 10, -4 }, { -7769, 10, -4 }, { 10946, 10, -4 }, { -16006, 10, -4 }, { -2237, 10, -4 }, { -27634, 10, -4 }, { 9957, 10, -4 }, { -2901, 10, -3 }, { -41291, 10, -4 }, { 12777, 10, -4 }, { -42335, 10, -4 }, { 23976, 10, -4 }, { -54351, 10, -4 }, { 35106, 10, -4 }, { 42437, 10, -4 }, { 39362, 10, -4 }, { 28213, 10, -4 }, { 4731, 10, -4 }, { -1283, 10, -4 }, { 22577, 10, -4 }, { 1211, 10, -3 }, { -929, 10, -3 }, { -86, 10, -3 }, { -17177, 10, -4 }, { -647, 10, -4 }, { -26897, 10, -4 }, { -36731, 10, -4 }, { 18326, 10, -4 }, { 8581, 10, -4 }, { -2964, 10, -3 }, { -19962, 10, -4 }, { -50346, 10, -4 }, { -40701, 10, -4 }, { 5359, 10, -4 }, { -33291, 10, -4 }, { -43091, 10, -4 }, { 25258, 10, -4 }, { -54874, 10, -4 }, { -53678, 10, -4 }, { -63669, 10, -4 }, { 31834, 10, -4 }, { 42322, 10, -4 }, { 50709, 10, -4 }, { 45549, 10, -4 }, { 32272, 10, -4 }, { 20239, 10, -4 }, { 11217, 10, -4 }, { -3423, 10, -4 }, { 6779, 10, -4 }, { -7914, 10, -4 }, { 27336, 10, -4 }, { 8586, 10, -4 }, { -1741, 10, -3 }, { -13701, 10, -4 }, { -2174, 10, -4 } }, y { { -40305, 10, -4 }, { 8555, 10, -4 }, { 20737, 10, -4 }, { -29704, 10, -4 }, { -28474, 10, -4 }, { -23185, 10, -4 }, { -30349, 10, -4 }, { -8427, 10, -4 }, { -1901, 10, -4 }, { -18946, 10, -4 }, { 12867, 10, -4 }, { -1157, 10, -3 }, { 19471, 10, -4 }, { -13784, 10, -4 }, { -1034, 10, -4 }, { 7114, 10, -4 }, { 4512, 10, -4 }, { 18915, 10, -4 }, { 3033, 10, -3 }, { 17313, 10, -4 }, { 23745, 10, -4 }, { 25798, 10, -4 }, { 18322, 10, -4 }, { -31155, 10, -4 }, { -21992, 10, -4 }, { -23886, 10, -4 }, { -28595, 10, -4 }, { -32918, 10, -4 }, { -39242, 10, -4 }, { -7633, 10, -4 }, { -3032, 10, -4 }, { -7186, 10, -4 }, { -2852, 10, -4 }, { -16797, 10, -4 }, { 18143, 10, -4 }, { 13916, 10, -4 }, { -3861, 10, -4 }, { 30036, 10, -4 }, { 18885, 10, -4 }, { 14655, 10, -4 }, { -1838, 10, -3 }, { -20755, 10, -4 }, { 1649, 10, -4 }, { 15933, 10, -4 }, { -1126, 10, -4 }, { -1709, 10, -4 }, { 12951, 10, -4 }, { 12417, 10, -4 }, { 37043, 10, -4 }, { 3631, 10, -3 }, { 21551, 10, -4 }, { 32825, 10, -4 }, { 19249, 10, -4 }, { 34432, 10, -4 }, { 3739, 10, -4 } }, z { { 6523, 10, -4 }, { -29054, 10, -4 }, { -24828, 10, -4 }, { -1125, 10, -4 }, { 4726, 10, -4 }, { 5325, 10, -4 }, { -3789, 10, -4 }, { 1338, 10, -4 }, { 7694, 10, -4 }, { -13148, 10, -4 }, { 3897, 10, -4 }, { -12775, 10, -4 }, { 10468, 10, -4 }, { -2953, 10, -4 }, { 44, 10, -4 }, { 1025, 10, -3 }, { 19953, 10, -4 }, { 7845, 10, -4 }, { -446, 10, -4 }, { 25379, 10, -4 }, { 19993, 10, -4 }, { -12646, 10, -4 }, { -2267, 10, -3 }, { -11778, 10, -4 }, { 13239, 10, -4 }, { 16252, 10, -4 }, { 2456, 10, -4 }, { 2742, 10, -4 }, { -10099, 10, -4 }, { -9588, 10, -4 }, { 4352, 10, -4 }, { 4475, 10, -4 }, { 18605, 10, -4 }, { -20793, 10, -4 }, { 7122, 10, -4 }, { -6984, 10, -4 }, { -20336, 10, -4 }, { 766, 10, -3 }, { 21378, 10, -4 }, { 7334, 10, -4 }, { 6403, 10, -4 }, { -7396, 10, -4 }, { -648, 10, -3 }, { 11764, 10, -4 }, { 28449, 10, -4 }, { 15776, 10, -4 }, { 1381, 10, -4 }, { 11224, 10, -4 }, { -3683, 10, -4 }, { 5939, 10, -4 }, { 34187, 10, -4 }, { 24817, 10, -4 }, { -9394, 10, -4 }, { -17732, 10, -4 }, { -35514, 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 "00509D8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 150438, 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 { 3558, 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 { "12633257 1 18340469119633056018", "12778500 126 14346077452713765509", "13402501 40 18343302535322820946", "144659 178 18269850747656952145", "144659 39 16010422445357405485", "17093844 170 18341052921642331592", "17859628 37 18056476390476373978", "20600515 1 18334587870817829526", "21330990 113 18336825278053849673", "23598288 3 16227985048454261233", "25265897 201 16987743279932730183", "35225 105 16956700725227438870", "3524813 1 18266742380971295862", "445580 2 18131350812676152288", "5283178 26 18338222851578965845", "57091435 65 17255686824432097578", "58250162 1 17186450577146724653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 761, 10, -2 }, { 476, 10, -2 }, { 238, 10, -2 }, { 589, 10, -2 }, { 272, 10, -2 }, { -109, 10, -2 }, { -193, 10, -2 }, { 335, 10, -2 }, { 134, 10, -2 }, { 41, 10, -2 }, { -111, 10, -2 }, { -2, 10, 0 }, { 135, 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 { 871537, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2778, 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, 42, 98, 53, 34, 31, 27, 68, 13, 30, 70, 60, 50, 55, 71, 81, 91, 80, 102, 62, 14, 83, 72, 97, 89, 49, 64, 100, 52, 28, 36, 69, 85, 82, 76, 61, 21, 87, 48, 67, 41, 37, 8, 54, 88, 10, 74, 96, 46, 18, 19, 51, 17, 47, 24, 6, 45, 4, 38, 103, 92, 32, 40, 20, 94, 73, 7, 78, 5, 105, 44, 16, 3, 22, 66, 99, 33, 58, 23, 75, 26, 104, 84, 90, 101, 57, 25, 79, 59, 15, 63, 35, 77, 29, 2, 11, 93, 39, 12, 86, 43, 56, 95, 9, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "55 0.5", "6 0.09", "7 0.23" } }, { 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 { 146, 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 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }