PC-Compounds ::= { { id { id cid 10176454 }, 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 }, element { n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 4, 8, 9, 12, 14, 5, 6, 7, 15, 5, 10, 16, 17, 18, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 11, 12, 13, 27, 28, 14, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 10, below 16, 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, 30 }, conformers { { x { { 11368, 10, -4 }, { -28503, 10, -4 }, { 25031, 10, -4 }, { 3949, 10, -4 }, { 11527, 10, -4 }, { 32663, 10, -4 }, { 22101, 10, -4 }, { 24455, 10, -4 }, { 14061, 10, -4 }, { -10843, 10, -4 }, { -19881, 10, -4 }, { -15524, 10, -4 }, { -33319, 10, -4 }, { -37085, 10, -4 }, { 30821, 10, -4 }, { 4018, 10, -4 }, { 13366, 10, -4 }, { 6021, 10, -4 }, { 42419, 10, -4 }, { 34529, 10, -4 }, { 16457, 10, -4 }, { 31493, 10, -4 }, { 22915, 10, -4 }, { 30099, 10, -4 }, { 19553, 10, -4 }, { 47, 10, -2 }, { -16641, 10, -4 }, { -9055, 10, -4 }, { -40614, 10, -4 }, { -47446, 10, -4 } }, y { { 841, 10, -3 }, { -13382, 10, -4 }, { -8478, 10, -4 }, { 5237, 10, -4 }, { -5381, 10, -4 }, { 4741, 10, -4 }, { -14168, 10, -4 }, { 14306, 10, -4 }, { -3904, 10, -4 }, { 2568, 10, -4 }, { 1304, 10, -3 }, { -10329, 10, -4 }, { 103, 10, -2 }, { -296, 10, -3 }, { -15569, 10, -4 }, { 1439, 10, -3 }, { -1317, 10, -4 }, { -14698, 10, -4 }, { 2862, 10, -4 }, { 9327, 10, -4 }, { -23528, 10, -4 }, { -16489, 10, -4 }, { 23833, 10, -4 }, { 16853, 10, -4 }, { -1319, 10, -4 }, { -8359, 10, -4 }, { 23347, 10, -4 }, { -19021, 10, -4 }, { 1829, 10, -3 }, { -5628, 10, -4 } }, z { { -7397, 10, -4 }, { -1084, 10, -4 }, { 69, 10, -2 }, { 5177, 10, -4 }, { 13585, 10, -4 }, { 5137, 10, -4 }, { -7049, 10, -4 }, { -3667, 10, -4 }, { -15169, 10, -4 }, { 2688, 10, -4 }, { 1907, 10, -4 }, { 1154, 10, -4 }, { -383, 10, -4 }, { -1797, 10, -4 }, { 12902, 10, -4 }, { 11301, 10, -4 }, { 2362, 10, -3 }, { 15117, 10, -4 }, { 499, 10, -4 }, { 1492, 10, -3 }, { -6195, 10, -4 }, { -1221, 10, -3 }, { 1555, 10, -4 }, { -12728, 10, -4 }, { -24316, 10, -4 }, { -18716, 10, -4 }, { 3029, 10, -4 }, { 1298, 10, -4 }, { -1049, 10, -4 }, { -36, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009B47C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420441, 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 { 20297, 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 { "10608611 8 18342453733837208649", "107287 299 16988848297523559822", "10922523 26 18338800005279366119", "12932764 1 17822576014673119709", "13296908 3 18273501156372489503", "13571099 22 18201439112616535135", "13581323 91 18342171168012196515", "14144814 61 18335138670229460321", "14325111 11 18410292497632885945", "14350558 41 18130791126824113766", "15219456 202 18060701667142184814", "15775835 57 17967817132562294717", "16945 1 18266469878318072280", "18186145 218 18186520973484791829", "20201158 50 17989487407323854671", "20279233 1 17418088811018334799", "20645477 70 17345755179485067095", "20671657 53 17701280039633714582", "21501502 16 18411982472574134289", "21524375 3 17974856373966600964", "21730867 7 17346599672918436366", "230 275 17240490225206302828", "23402539 116 18341599417660476701", "23557571 272 18273216408641326817", "23559900 14 18200872856102876178", "296302 2 17489583463434313329", "3248919 1 18060701658842543537", "474 4 17532379853407317596", "57812782 119 18412258419980565621", "7364860 26 18341895207947781576", "74978 22 18261115157969832883", "77492 1 17894911815180560425", "8030462 33 17676214545710948465", "9709674 26 18412548729716079927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 584, 10, -2 }, { 146, 10, -2 }, { 108, 10, -2 }, { 32, 10, -1 }, { 0, 10, 0 }, { 8, 10, -2 }, { 11, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { 12, 10, -2 }, { -67, 10, -2 }, { -14, 10, -2 }, { -5, 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 { 597789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1483, 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, 5, 4, 8, 6, 2, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.81", "10 -0.14", "11 -0.15", "12 0.16", "13 -0.15", "14 0.16", "2 -0.62", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "4 0.41", "8 0.27", "9 0.27" } }, { 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 { 22, 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 1 cation", "1 2 acceptor", "6 2 10 11 12 13 14 rings", "8 1 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }