PC-Compounds ::= { { id { id cid 15983957 }, 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 }, element { p, p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 7, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 11, 11, 12, 15, 16, 17, 18, 13, 14, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 6795, 10, -4 }, { 27198, 10, -4 }, { -9338, 10, -4 }, { 11899, 10, -4 }, { 10489, 10, -4 }, { 10941, 10, -4 }, { 25177, 10, -4 }, { 32935, 10, -4 }, { 33826, 10, -4 }, { -30119, 10, -4 }, { -15032, 10, -4 }, { -33961, 10, -4 }, { -29227, 10, -4 }, { -41584, 10, -4 }, { -34397, 10, -4 }, { -34515, 10, -4 }, { -13039, 10, -4 }, { -10304, 10, -4 }, { -33668, 10, -4 }, { -31977, 10, -4 }, { -18357, 10, -4 }, { -45127, 10, -4 }, { -4444, 10, -3 } }, y { { -12726, 10, -4 }, { 8827, 10, -4 }, { -10263, 10, -4 }, { 2683, 10, -4 }, { -17362, 10, -4 }, { -20716, 10, -4 }, { 23795, 10, -4 }, { 5152, 10, -4 }, { 1655, 10, -4 }, { -4254, 10, -4 }, { -5848, 10, -4 }, { 6059, 10, -4 }, { 20132, 10, -4 }, { 2867, 10, -4 }, { -13999, 10, -4 }, { -1396, 10, -4 }, { -13361, 10, -4 }, { 3518, 10, -4 }, { 27142, 10, -4 }, { 2351, 10, -3 }, { 20793, 10, -4 }, { -7266, 10, -4 }, { 10314, 10, -4 } }, z { { -2149, 10, -4 }, { 195, 10, -4 }, { -1322, 10, -4 }, { -186, 10, -4 }, { -16073, 10, -4 }, { 10015, 10, -4 }, { 2313, 10, -4 }, { -13449, 10, -4 }, { 1191, 10, -3 }, { 9312, 10, -4 }, { 10931, 10, -4 }, { -1059, 10, -4 }, { 1198, 10, -4 }, { -11636, 10, -4 }, { 6632, 10, -4 }, { 18942, 10, -4 }, { 18645, 10, -4 }, { 14047, 10, -4 }, { -5953, 10, -4 }, { 11242, 10, -4 }, { 127, 10, -4 }, { -13202, 10, -4 }, { -18991, 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 "00F3E55500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 137649, 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 { 30501, 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 { "11615756 56 18411136948174916881", "12162725 195 18337103463290956537", "13618510 140 18335143106735757997", "13705890 14 12247683764208342746", "170605 34 18412546513459850263", "18186145 218 17917725624900258282", "20231682 184 18413100667299182967", "20233049 118 18335148609121789772", "20281407 28 9151178644736055323", "20281475 54 9079118868839105161", "20671657 53 17342963454763782646", "21524375 3 18271523207889495234", "21947302 44 18336546019390656619", "22096605 113 18411412912992910203", "230 275 18187655669352904799", "23557571 272 18263098728934672579", "351380 180 18336816554911902825", "58051976 378 18273206504810823759", "8050 44 18261108556837499917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25473, 10, -2 }, { 714, 10, -2 }, { 205, 10, -2 }, { 126, 10, -2 }, { 223, 10, -2 }, { 37, 10, -2 }, { 22, 10, -2 }, { 325, 10, -2 }, { 78, 10, -2 }, { -78, 10, -2 }, { -8, 10, -2 }, { -13, 10, -2 }, { -36, 10, -2 }, { 28, 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 { 459093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 77, 37, 35, 83, 80, 28, 120, 40, 66, 111, 107, 67, 97, 57, 91, 118, 90, 13, 85, 82, 23, 123, 41, 50, 93, 22, 101, 63, 8, 78, 98, 79, 9, 68, 116, 69, 84, 89, 44, 92, 110, 21, 51, 106, 2, 56, 65, 105, 25, 39, 43, 124, 62, 36, 38, 96, 20, 58, 108, 42, 95, 10, 122, 17, 73, 88, 99, 30, 5, 113, 60, 59, 102, 64, 104, 109, 7, 112, 3, 71, 87, 12, 19, 72, 70, 49, 86, 94, 26, 81, 61, 75, 31, 115, 76, 103, 46, 15, 100, 33, 117, 32, 52, 14, 119, 53, 74, 27, 34, 6, 18, 16, 24, 121, 4, 29, 114, 48, 54, 11, 45, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.44", "10 0.14", "11 0.28", "12 -0.28", "13 0.14", "14 -0.3", "2 1.37", "22 0.15", "23 0.15", "3 -0.55", "4 -0.54", "5 -0.95", "6 -0.95", "7 -1.03", "8 -1.03", "9 -1.03" } }, { 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 { 6, 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 { "6", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 2 7 8 9 anion" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }