PC-Compounds ::= { { id { id cid 717 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 6, 8, 9, 10, 11, 14, 11, 24, 12, 25, 13, 26, 15, 16, 27, 28, 29, 12, 15, 13, 17, 14, 18, 16, 19, 20, 21, 22, 23 }, order { single, 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 } }, stereo { tetrahedral { center 11, above 2, top 3, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 19, parity any, 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 }, conformers { { x { { -35362, 10, -4 }, { 1419, 10, -3 }, { 3746, 10, -4 }, { 2412, 10, -4 }, { 27047, 10, -4 }, { -20068, 10, -4 }, { 3932, 10, -3 }, { -3493, 10, -3 }, { -36944, 10, -4 }, { -45659, 10, -4 }, { 3627, 10, -4 }, { 6994, 10, -4 }, { 22169, 10, -4 }, { 25001, 10, -4 }, { -9737, 10, -4 }, { 38195, 10, -4 }, { 2893, 10, -4 }, { 2657, 10, -3 }, { 2431, 10, -3 }, { -992, 10, -3 }, { -11346, 10, -4 }, { 46646, 10, -4 }, { 38624, 10, -4 }, { 10389, 10, -4 }, { 5223, 10, -4 }, { 3674, 10, -3 }, { 47843, 10, -4 }, { -4332, 10, -3 }, { -45772, 10, -4 } }, y { { 1435, 10, -4 }, { 9454, 10, -4 }, { -1792, 10, -4 }, { -13366, 10, -4 }, { -16931, 10, -4 }, { -2701, 10, -4 }, { 21071, 10, -4 }, { 5419, 10, -4 }, { 15712, 10, -4 }, { -8826, 10, -4 }, { 358, 10, -4 }, { -12967, 10, -4 }, { -12711, 10, -4 }, { 2064, 10, -4 }, { 6451, 10, -4 }, { 7329, 10, -4 }, { -21564, 10, -4 }, { -19094, 10, -4 }, { 4151, 10, -4 }, { 8892, 10, -4 }, { 15758, 10, -4 }, { 1919, 10, -4 }, { 6604, 10, -4 }, { -8558, 10, -4 }, { -21867, 10, -4 }, { -17391, 10, -4 }, { 24176, 10, -4 }, { 7668, 10, -4 }, { 19982, 10, -4 } }, z { { -84, 10, -4 }, { 479, 10, -4 }, { 18223, 10, -4 }, { -16184, 10, -4 }, { 9756, 10, -4 }, { 3251, 10, -4 }, { -3484, 10, -4 }, { -15751, 10, -4 }, { 7342, 10, -4 }, { 3646, 10, -4 }, { 4082, 10, -4 }, { -2727, 10, -4 }, { -2911, 10, -4 }, { -5508, 10, -4 }, { 32, 10, -4 }, { -164, 10, -4 }, { 2684, 10, -4 }, { -10641, 10, -4 }, { -1626, 10, -3 }, { -1064, 10, -3 }, { 5586, 10, -4 }, { -4525, 10, -4 }, { 1075, 10, -3 }, { 20335, 10, -4 }, { -19979, 10, -4 }, { 9163, 10, -4 }, { 19, 10, -4 }, { -20309, 10, -4 }, { 7585, 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 "000002CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45168, 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 { 71139, 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 { "12932764 1 17386288680022379075", "13705890 14 18113902628189923434", "14415576 193 18272097049779823868", "15219456 202 18040428863212077093", "15775835 57 18272372000811734948", "16945 1 18265053539996248666", "18186145 218 18041006085410498443", "187816 3 16773527650186187656", "19026448 4 17749387036023470231", "20279233 1 17022624173985012913", "20281475 54 17846493708418763367", "20645477 70 18337955592939256438", "23402539 116 17385715919873075980", "23402655 69 18130787828758839325", "23557571 272 17385721392336806917", "3286 77 17532083913307554410", "449060 62 18410298021071747740", "474 4 18042411394631541140", "4990 188 17561096803875580044", "633830 44 18271813371674599823", "81539 233 18260267477739340318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 763, 10, -2 }, { 16, 10, -1 }, { 115, 10, -2 }, { 5, 10, 0 }, { 12, 10, -2 }, { 3, 10, -2 }, { 224, 10, -2 }, { 28, 10, -2 }, { -112, 10, -2 }, { 6, 10, -2 }, { 27, 10, -2 }, { -19, 10, -2 }, { -31, 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 { 551487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1693, 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, 46, 79, 16, 18, 23, 5, 38, 67, 42, 71, 76, 19, 69, 59, 77, 70, 39, 45, 51, 37, 6, 9, 62, 27, 50, 58, 73, 15, 25, 64, 28, 55, 20, 47, 14, 60, 11, 52, 32, 66, 10, 13, 30, 48, 74, 44, 34, 53, 61, 2, 54, 57, 35, 8, 7, 17, 33, 72, 43, 31, 75, 12, 78, 41, 49, 29, 21, 56, 26, 65, 4, 24, 68, 22, 40, 36, 63, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.51", "10 -0.7", "11 0.56", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "2 -0.56", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.68", "8 -0.77", "9 -0.77" } }, { 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 { 5, 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 { "14", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 2 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }