PC-Compounds ::= { { id { id cid 53223705 }, 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 { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 10, 16, 19, 34, 19, 7, 17, 6, 7, 9, 8, 12, 13, 10, 20, 11, 21, 11, 22, 23, 24, 25, 14, 26, 15, 27, 17, 19, 18, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -4743, 10, -3 }, { 54114, 10, -4 }, { 58294, 10, -4 }, { 13951, 10, -4 }, { -5946, 10, -4 }, { -12602, 10, -4 }, { 8529, 10, -4 }, { -26544, 10, -4 }, { -13231, 10, -4 }, { -33828, 10, -4 }, { -27171, 10, -4 }, { -5133, 10, -4 }, { 15925, 10, -4 }, { 29775, 10, -4 }, { 35723, 10, -4 }, { -54343, 10, -4 }, { 27443, 10, -4 }, { -67687, 10, -4 }, { 50161, 10, -4 }, { -31847, 10, -4 }, { -82, 10, -2 }, { -3245, 10, -3 }, { 101, 10, -3 }, { 1245, 10, -4 }, { -11919, 10, -4 }, { 1121, 10, -3 }, { 35765, 10, -4 }, { -48798, 10, -4 }, { -55938, 10, -4 }, { 31238, 10, -4 }, { -73672, 10, -4 }, { -6626, 10, -3 }, { -73316, 10, -4 }, { 63878, 10, -4 } }, y { { 1974, 10, -4 }, { -7196, 10, -4 }, { -292, 10, -4 }, { -4211, 10, -4 }, { 66, 10, -3 }, { 12338, 10, -4 }, { -58, 10, -4 }, { 1278, 10, -3 }, { -10575, 10, -4 }, { 1545, 10, -4 }, { -10132, 10, -4 }, { 24573, 10, -4 }, { 3336, 10, -4 }, { 2409, 10, -4 }, { -1826, 10, -4 }, { -10263, 10, -4 }, { -4989, 10, -4 }, { -7179, 10, -4 }, { -2895, 10, -4 }, { 21823, 10, -4 }, { -19742, 10, -4 }, { -19003, 10, -4 }, { 28394, 10, -4 }, { 22427, 10, -4 }, { 32645, 10, -4 }, { 6637, 10, -4 }, { 5026, 10, -4 }, { -16774, 10, -4 }, { -1547, 10, -3 }, { -837, 10, -3 }, { -662, 10, -4 }, { -1847, 10, -4 }, { -16354, 10, -4 }, { -7881, 10, -4 } }, z { { 2239, 10, -4 }, { -13297, 10, -4 }, { 7953, 10, -4 }, { -10073, 10, -4 }, { 1696, 10, -4 }, { -2035, 10, -4 }, { 1594, 10, -4 }, { -1853, 10, -4 }, { 5606, 10, -4 }, { 206, 10, -3 }, { 579, 10, -3 }, { -6283, 10, -4 }, { 1281, 10, -3 }, { 11998, 10, -4 }, { 164, 10, -4 }, { -221, 10, -4 }, { -10485, 10, -4 }, { -6672, 10, -4 }, { -992, 10, -4 }, { -4736, 10, -4 }, { 8597, 10, -4 }, { 9163, 10, -4 }, { 1935, 10, -4 }, { -1492, 10, -3 }, { -9259, 10, -4 }, { 22011, 10, -4 }, { 20679, 10, -4 }, { -7096, 10, -4 }, { 9285, 10, -4 }, { -20074, 10, -4 }, { -221, 10, -4 }, { -1613, 10, -3 }, { -8607, 10, -4 }, { -13958, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C211900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64916, 10, -3 } }, { 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 { "10 15 18130775803414504402", "10354089 29 14979958081641235098", "10366900 7 18260268546653506080", "12011746 2 18408037420991203915", "12236239 1 17022621970265960746", "12592029 89 13470699143438630333", "13288520 33 18409730664666178743", "13533116 47 17894904093088280442", "13760787 19 16081086009075122419", "13862211 1 18334292080841766899", "14115302 16 17240770622262208323", "1420 363 18131071545544857279", "14386348 63 18201723946294659414", "14911166 2 18113616811797582083", "15048467 5 14996279219770600799", "15848700 24 18410008853903425613", "18222031 100 18409161138917555689", "187816 3 17748828518687106707", "19141452 34 17917710249276424847", "200 152 16081088177516563593", "20344682 1 18273216382676156044", "20645477 70 17346323640272192046", "20871999 31 18040712546335046101", "21150785 3 14779544634850333435", "21267235 1 18335988653543696523", "22079108 93 16128366099658990534", "22224240 67 17346590902685194102", "2297311 6 18339089211366196484", "23175994 123 17632581539312448216", "23402539 116 18335698325916591973", "23402655 69 14562526284627347579", "23557571 272 18411986819202565156", "23559900 14 18189054351032928881", "26918003 58 16630808828950669771", "29717793 49 17167860838083201286", "3009799 131 18259978280659455365", "34797466 226 18340217357920795396", "3545911 37 12973602236098250227", "4325135 7 18343302608954677204", "4340502 62 15769777970161267447", "465052 167 16845577521577434238", "474 4 14834966617696104562", "5104073 3 16772956887571568298", "542803 24 17095245808523534708", "59755656 215 18335702723842550119", "7495541 125 18272088331365309384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 1318, 10, -2 }, { 138, 10, -2 }, { 106, 10, -2 }, { 394, 10, -2 }, { 87, 10, -2 }, { 2, 10, -2 }, { -462, 10, -2 }, { 205, 10, -2 }, { 1, 10, 0 }, { 17, 10, -2 }, { -96, 10, -2 }, { -9, 10, -2 }, { 33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 790795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 12, 15, 14, 8, 11, 5, 13, 19, 10, 4, 17, 2, 16, 6, 7, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 0.08", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.09", "16 0.28", "17 0.16", "19 0.63", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "3 -0.57", "30 0.15", "34 0.5", "4 -0.62", "6 -0.14", "7 0.31", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 19 anion", "6 4 7 13 14 15 17 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }