PC-Compounds ::= { { id { id cid 6030 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, c, c, c, 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, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20 }, aid2 { 5, 7, 8, 9, 15, 16, 13, 28, 14, 29, 17, 18, 33, 34, 21, 16, 18, 19, 18, 21, 31, 14, 15, 22, 16, 23, 17, 24, 25, 26, 27, 20, 30, 21, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 11, bottom 14, below 25, parity clockwise, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 3781, 10, -3 }, { 358, 10, -3 }, { 4549, 10, -4 }, { -1567, 10, -3 }, { 28366, 10, -4 }, { -37077, 10, -4 }, { 28594, 10, -4 }, { 48739, 10, -4 }, { 43551, 10, -4 }, { -35449, 10, -4 }, { -1612, 10, -3 }, { -36246, 10, -4 }, { 7331, 10, -4 }, { -5542, 10, -4 }, { 14191, 10, -4 }, { -8928, 10, -4 }, { 22551, 10, -4 }, { -30261, 10, -4 }, { -9181, 10, -4 }, { -15026, 10, -4 }, { -29762, 10, -4 }, { 13219, 10, -4 }, { -3698, 10, -4 }, { 20282, 10, -4 }, { -14721, 10, -4 }, { 16581, 10, -4 }, { 30523, 10, -4 }, { 255, 10, -4 }, { -23796, 10, -4 }, { 1604, 10, -4 }, { -46401, 10, -4 }, { -9285, 10, -4 }, { 31963, 10, -4 }, { 56273, 10, -4 } }, y { { -14184, 10, -4 }, { 9743, 10, -4 }, { 38646, 10, -4 }, { 28905, 10, -4 }, { -2319, 10, -4 }, { 10524, 10, -4 }, { -21429, 10, -4 }, { -6191, 10, -4 }, { -23271, 10, -4 }, { -34633, 10, -4 }, { 55, 10, -3 }, { -11961, 10, -4 }, { 27039, 10, -4 }, { 1993, 10, -3 }, { 16848, 10, -4 }, { 12773, 10, -4 }, { 6701, 10, -4 }, { 499, 10, -4 }, { -11218, 10, -4 }, { -23018, 10, -4 }, { -23935, 10, -4 }, { 30191, 10, -4 }, { 12861, 10, -4 }, { 21577, 10, -4 }, { 19208, 10, -4 }, { 1133, 10, -4 }, { 11906, 10, -4 }, { 35931, 10, -4 }, { 23732, 10, -4 }, { -10779, 10, -4 }, { -12233, 10, -4 }, { -3199, 10, -3 }, { -29509, 10, -4 }, { -11152, 10, -4 } }, z { { -462, 10, -4 }, { -11323, 10, -4 }, { -3406, 10, -4 }, { 12091, 10, -4 }, { -6136, 10, -4 }, { -5413, 10, -4 }, { 10678, 10, -4 }, { 838, 10, -3 }, { -10936, 10, -4 }, { 368, 10, -3 }, { -273, 10, -3 }, { -878, 10, -4 }, { 4423, 10, -4 }, { 803, 10, -3 }, { -4571, 10, -4 }, { -4933, 10, -4 }, { 3114, 10, -4 }, { -3176, 10, -4 }, { -162, 10, -4 }, { 201, 10, -3 }, { 1721, 10, -4 }, { 13076, 10, -4 }, { 1621, 10, -3 }, { -12359, 10, -4 }, { -11663, 10, -4 }, { 10374, 10, -4 }, { 8523, 10, -4 }, { -11688, 10, -4 }, { 1341, 10, -3 }, { 65, 10, -4 }, { -115, 10, -3 }, { 3973, 10, -4 }, { 15101, 10, -4 }, { 12232, 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 "0000178E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 187822, 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 { 71101, 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 { "1100329 8 18410859828690326225", "12506688 2 18339078297658910528", "12553582 1 18339093626392032150", "13140716 1 18341335582261929441", "13533116 47 17980767361673812427", "138480 1 15095925342538720224", "14081887 123 18267001913582428146", "14790565 3 17834395622933172265", "14863182 85 16964080960721430927", "14866123 147 17981613662881575843", "15352361 1 18410572911731945710", "15403338 16 13924719006727816274", "15422964 175 18341323491892256084", "16752209 62 18119800314129990660", "16945 1 18263637523644056557", "17804303 29 18335703866566854575", "19049666 15 18194959875789451633", "19591789 44 17187295564728082870", "20291156 8 18409168826714031490", "20510252 161 18126559021070404352", "20600515 1 18271536307529581884", "20645477 70 17831286565016666943", "21279426 13 18335973251822914271", "21421861 104 18119810467632963609", "23184049 29 18411136935495223708", "23557571 272 18412537704951710818", "23559900 14 18412819209987956464", "238078 22 18409739439194745918", "314173 41 18408888455554348534", "58807428 26 17622177766916897401", "7364860 26 17979354484118637208", "81228 2 18056776329174754748", "9709674 26 18200030617300620118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37323, 10, -2 }, { 728, 10, -2 }, { 421, 10, -2 }, { 92, 10, -2 }, { 394, 10, -2 }, { 104, 10, -2 }, { 4, 10, -2 }, { -706, 10, -2 }, { -3, 10, -2 }, { -8, 10, -1 }, { 58, 10, -2 }, { 36, 10, -2 }, { 11, 10, -2 }, { 24, 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 { 766858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 33, 38, 13, 12, 39, 22, 32, 31, 6, 35, 34, 7, 17, 23, 26, 3, 30, 36, 8, 11, 19, 40, 24, 4, 37, 2, 20, 5, 18, 16, 28, 41, 15, 25, 9, 10, 14, 27, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.51", "10 -0.57", "11 -0.47", "12 -0.49", "13 0.28", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 0.69", "19 -0.04", "2 -0.56", "20 -0.14", "21 0.62", "28 0.4", "29 0.4", "3 -0.68", "30 0.15", "31 0.37", "32 0.15", "33 0.5", "34 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 13 14 15 16 rings", "6 11 12 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }