PC-Compounds ::= { { id { id cid 104858 }, 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, 35, 36, 37, 38 }, element { s, o, o, o, o, o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 21, 21, 21 }, aid2 { 12, 18, 17, 19, 20, 37, 20, 22, 38, 22, 12, 14, 17, 29, 16, 32, 33, 19, 21, 34, 15, 16, 23, 24, 18, 19, 25, 17, 26, 27, 20, 28, 30, 31, 22, 35, 36 }, order { single, single, double, double, single, single, double, single, single, double, 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, single } }, stereo { tetrahedral { center 14, above 9, top 18, bottom 19, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 13, bottom 20, below 28, 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, 35, 36, 37, 38 }, conformers { { x { { 16933, 10, -4 }, { -15235, 10, -4 }, { 1862, 10, -3 }, { -46233, 10, -4 }, { -58701, 10, -4 }, { 48187, 10, -4 }, { 63375, 10, -4 }, { 23306, 10, -4 }, { -2118, 10, -4 }, { -63648, 10, -4 }, { 33437, 10, -4 }, { 20926, 10, -4 }, { -39321, 10, -4 }, { 10694, 10, -4 }, { -25978, 10, -4 }, { -51304, 10, -4 }, { -14113, 10, -4 }, { 14689, 10, -4 }, { 21074, 10, -4 }, { -527, 10, -2 }, { 44942, 10, -4 }, { 53166, 10, -4 }, { -39025, 10, -4 }, { -40509, 10, -4 }, { 9841, 10, -4 }, { -24676, 10, -4 }, { -25683, 10, -4 }, { -50426, 10, -4 }, { -229, 10, -3 }, { 23962, 10, -4 }, { 6869, 10, -4 }, { -71529, 10, -4 }, { -63151, 10, -4 }, { 34575, 10, -4 }, { 51178, 10, -4 }, { 4162, 10, -3 }, { -47058, 10, -4 }, { 53704, 10, -4 } }, y { { 20753, 10, -4 }, { -5497, 10, -4 }, { -16407, 10, -4 }, { 136, 10, -3 }, { 13481, 10, -4 }, { 3504, 10, -4 }, { -12541, 10, -4 }, { 44161, 10, -4 }, { -4816, 10, -4 }, { -9542, 10, -4 }, { -11926, 10, -4 }, { 34466, 10, -4 }, { -7241, 10, -4 }, { -3847, 10, -4 }, { -6405, 10, -4 }, { -8824, 10, -4 }, { -5566, 10, -4 }, { 10648, 10, -4 }, { -11482, 10, -4 }, { 3162, 10, -4 }, { -18376, 10, -4 }, { -9064, 10, -4 }, { -15715, 10, -4 }, { 1799, 10, -4 }, { -908, 10, -3 }, { -15235, 10, -4 }, { 2497, 10, -4 }, { -1795, 10, -3 }, { -4705, 10, -4 }, { 10913, 10, -4 }, { 15291, 10, -4 }, { -11418, 10, -4 }, { -17447, 10, -4 }, { -7771, 10, -4 }, { -21997, 10, -4 }, { -2676, 10, -3 }, { 919, 10, -3 }, { 9362, 10, -4 } }, z { { 2889, 10, -4 }, { -21801, 10, -4 }, { 9945, 10, -4 }, { 22881, 10, -4 }, { 833, 10, -3 }, { 7719, 10, -4 }, { 12887, 10, -4 }, { 753, 10, -4 }, { -2644, 10, -4 }, { -5995, 10, -4 }, { -7335, 10, -4 }, { -652, 10, -3 }, { -7563, 10, -4 }, { -9248, 10, -4 }, { -12, 10, -3 }, { 1861, 10, -4 }, { -9573, 10, -4 }, { -12115, 10, -4 }, { -1049, 10, -4 }, { 1107, 10, -3 }, { -1451, 10, -4 }, { 7077, 10, -4 }, { -14543, 10, -4 }, { -13695, 10, -4 }, { -18866, 10, -4 }, { 6247, 10, -4 }, { 6262, 10, -4 }, { 7861, 10, -4 }, { 7518, 10, -4 }, { -17951, 10, -4 }, { -18257, 10, -4 }, { 194, 10, -4 }, { -12413, 10, -4 }, { -16527, 10, -4 }, { -9673, 10, -4 }, { 4742, 10, -4 }, { 28731, 10, -4 }, { 13329, 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 "0001999A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 282079, 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 { 61017, 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 { "11089746 13 18335419046364358957", "11405975 8 18336552728235451219", "11545043 162 17312817174192367709", "12236239 1 18060699476862338335", "12403259 118 18131357401873383093", "12507557 5 18272374140401858473", "12596602 18 18131068212698202451", "12616971 3 18272103703575338785", "13257819 101 14045737097862945216", "13590594 115 18337395945831756936", "13899415 154 18408610275487376180", "14466204 15 18265897956373395425", "14528608 73 9079111155041119742", "14739800 52 17416397886325539809", "14849402 71 18263649622514402764", "15048467 5 17060330830322979394", "15238133 3 18339373984524349701", "15527383 91 18333449854438739109", "1813 80 18341621369517784878", "18785283 64 18115871978523191108", "20281389 69 16415473844200243074", "21033648 29 17559935654850268947", "21041028 32 18410006616109836004", "21304253 13 18342734114193273344", "21521721 280 17748835128969030458", "23559900 14 16081376297308906735", "23622692 88 18131347522694404190", "25147074 1 17916011554986862231", "33382 64 16371004049670979506", "5104073 3 18264219165627186995", "59755656 215 9727640530979611682", "67856867 119 18272086162517678897", "7495541 125 16370731434895354182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39559, 10, -2 }, { 1481, 10, -2 }, { 284, 10, -2 }, { 144, 10, -2 }, { 989, 10, -2 }, { 483, 10, -2 }, { -11, 10, -2 }, { -471, 10, -2 }, { -634, 10, -2 }, { -411, 10, -2 }, { 11, 10, -2 }, { 9, 10, -1 }, { -11, 10, -2 }, { -138, 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 { 762268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2397, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 57, 42, 56, 20, 21, 49, 22, 34, 17, 27, 50, 44, 11, 8, 38, 48, 15, 30, 25, 47, 36, 29, 14, 43, 24, 55, 2, 45, 13, 54, 18, 9, 31, 33, 32, 3, 12, 52, 51, 23, 41, 35, 28, 37, 39, 19, 40, 5, 10, 4, 46, 53, 26, 16, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.04", "10 -0.99", "11 -0.73", "12 -0.03", "14 0.36", "15 0.06", "16 0.33", "17 0.57", "18 0.23", "19 0.57", "2 -0.57", "20 0.66", "21 0.36", "22 0.66", "29 0.37", "3 -0.57", "32 0.36", "33 0.36", "34 0.37", "37 0.5", "38 0.5", "4 -0.65", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.16", "9 -0.73" } }, { 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 { 13, 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 { "12", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 4 5 20 anion", "3 6 7 22 anion" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }