PC-Compounds ::= { { id { id cid 11424846 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16 }, aid2 { 15, 5, 8, 14, 5, 6, 9, 10, 7, 17, 12, 14, 11, 18, 19, 13, 20, 12, 21, 13, 15, 22, 23, 16, 24, 25, 26, 27 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 15, rtop 1, rbottom 24, 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 }, conformers { { x { { 54153, 10, -4 }, { 14789, 10, -4 }, { -41801, 10, -4 }, { -1096, 10, -4 }, { 2033, 10, -4 }, { -14612, 10, -4 }, { -2463, 10, -3 }, { 23708, 10, -4 }, { 8673, 10, -4 }, { -8032, 10, -4 }, { 30391, 10, -4 }, { -21342, 10, -4 }, { 22041, 10, -4 }, { -38529, 10, -4 }, { 43777, 10, -4 }, { -49525, 10, -4 }, { -17298, 10, -4 }, { 18518, 10, -4 }, { 30564, 10, -4 }, { 4336, 10, -4 }, { -5508, 10, -4 }, { -28796, 10, -4 }, { 2735, 10, -3 }, { 49221, 10, -4 }, { -48025, 10, -4 }, { -49796, 10, -4 }, { -59201, 10, -4 } }, y { { 7375, 10, -4 }, { 12836, 10, -4 }, { -15317, 10, -4 }, { -5543, 10, -4 }, { 8111, 10, -4 }, { -9092, 10, -4 }, { 632, 10, -4 }, { 8014, 10, -4 }, { -16485, 10, -4 }, { 17841, 10, -4 }, { -4679, 10, -4 }, { 14097, 10, -4 }, { -16063, 10, -4 }, { -3328, 10, -4 }, { -5626, 10, -4 }, { 7227, 10, -4 }, { -19626, 10, -4 }, { 645, 10, -3 }, { 16297, 10, -4 }, { -26181, 10, -4 }, { 28376, 10, -4 }, { 21979, 10, -4 }, { -25407, 10, -4 }, { -14496, 10, -4 }, { 13884, 10, -4 }, { 1282, 10, -3 }, { 2259, 10, -4 } }, z { { -4305, 10, -4 }, { 4583, 10, -4 }, { -2904, 10, -4 }, { 1908, 10, -4 }, { 2823, 10, -4 }, { 35, 10, -3 }, { -232, 10, -4 }, { -5506, 10, -4 }, { 3341, 10, -4 }, { 2517, 10, -4 }, { -1071, 10, -4 }, { 905, 10, -4 }, { 2265, 10, -4 }, { -1852, 10, -4 }, { -512, 10, -4 }, { -2311, 10, -4 }, { -331, 10, -4 }, { -15085, 10, -4 }, { -7421, 10, -4 }, { 5784, 10, -4 }, { 3429, 10, -4 }, { 614, 10, -4 }, { 4085, 10, -4 }, { 2461, 10, -4 }, { -1085, 10, -3 }, { 7076, 10, -4 }, { -3561, 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 "00AE544E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 549021, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20307, 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 { "11401426 45 18410853265399880033", "11471102 20 18409445873347020127", "11806522 49 18410855473245178790", "12032990 46 18411983602488026411", "12119455 92 14056717959075573946", "13221675 6 18342174457825484335", "13288520 33 18272373044705039628", "13533116 47 17313092022577879514", "13862211 1 18411132550254928386", "14115302 16 18187374254569079062", "14576447 43 18270388499226638583", "14911166 2 18411136943705356606", "15048467 5 17968094197008545397", "15196674 1 18410575046346028842", "15536298 74 18201152247455959064", "16945 1 18408892823330126490", "18186145 218 17676198091997114581", "18522853 276 18413107242888727928", "200 152 18343862216995916745", "20645477 70 18342737408042663047", "21029758 11 18343301474424096968", "21267235 1 18340212976816925495", "21501502 16 18193275195783061777", "221490 88 18192715768046058803", "23402539 116 18412539924863863574", "23402655 69 18410289169080658981", "23557571 272 17845940619478125320", "23559900 14 18342172327891347568", "2748010 2 17977948208720344611", "2871803 45 18408601427074017958", "3312278 4 18410856538597528403", "34934 24 18410288073990650795", "4340502 62 16660366965263488602", "4463277 17 18412829075448369769", "4990 188 18131358496615238174", "5104073 3 18339080389292251266", "537710 114 18410577275502698712", "57096353 35 18409169909029693446", "69090 78 18130785681101007726", "7364860 26 18199464536094773232", "8809292 202 18260832643732836987", "9709674 26 18410301280746456950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3194, 10, -1 }, { 953, 10, -2 }, { 173, 10, -2 }, { 68, 10, -2 }, { 134, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { -38, 10, -2 }, { 174, 10, -2 }, { -12, 10, -2 }, { -12, 10, -2 }, { 9, 10, -2 }, { -3, 10, -2 }, { -33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 674586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1783, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 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 -0.14", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.01", "16 0.06", "17 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 0.03", "5 0.08", "6 -0.15", "7 0.09", "8 0.42", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 4 5 6 7 10 12 rings", "7 2 4 5 8 9 11 13 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }