PC-Compounds ::= { { id { id cid 442340 }, 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, 39 }, element { o, o, o, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 20, 16, 20, 18, 39, 5, 10, 17, 6, 7, 23, 8, 9, 12, 24, 25, 11, 15, 13, 14, 11, 26, 27, 28, 29, 13, 19, 18, 16, 16, 30, 31, 32, 33, 21, 22, 34, 35, 36, 22, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 23, 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, 39 }, conformers { { x { { -19052, 10, -4 }, { -245, 10, -3 }, { -31507, 10, -4 }, { 29712, 10, -4 }, { 15379, 10, -4 }, { 1084, 10, -3 }, { 6224, 10, -4 }, { 20482, 10, -4 }, { -3086, 10, -4 }, { 37983, 10, -4 }, { 35174, 10, -4 }, { -834, 10, -3 }, { -12811, 10, -4 }, { -6489, 10, -4 }, { 16458, 10, -4 }, { 2979, 10, -4 }, { 34314, 10, -4 }, { -26318, 10, -4 }, { -17272, 10, -4 }, { -1644, 10, -3 }, { -35137, 10, -4 }, { -30644, 10, -4 }, { 13808, 10, -4 }, { 8575, 10, -4 }, { 7633, 10, -4 }, { 48651, 10, -4 }, { 36135, 10, -4 }, { 39225, 10, -4 }, { 40351, 10, -4 }, { 23719, 10, -4 }, { 29516, 10, -4 }, { 32505, 10, -4 }, { 45059, 10, -4 }, { -13801, 10, -4 }, { -21655, 10, -4 }, { -20414, 10, -4 }, { -45504, 10, -4 }, { -37498, 10, -4 }, { -24371, 10, -4 } }, y { { 22451, 10, -4 }, { 39763, 10, -4 }, { 5243, 10, -4 }, { -15621, 10, -4 }, { -13679, 10, -4 }, { 938, 10, -4 }, { -22334, 10, -4 }, { 11348, 10, -4 }, { 3821, 10, -4 }, { -6052, 10, -4 }, { 8156, 10, -4 }, { -20239, 10, -4 }, { -7348, 10, -4 }, { 17297, 10, -4 }, { 24706, 10, -4 }, { 27332, 10, -4 }, { -29235, 10, -4 }, { -5963, 10, -4 }, { -31048, 10, -4 }, { 36581, 10, -4 }, { -16805, 10, -4 }, { -29313, 10, -4 }, { -16522, 10, -4 }, { -32952, 10, -4 }, { -19878, 10, -4 }, { -8051, 10, -4 }, { -6917, 10, -4 }, { 9517, 10, -4 }, { 15187, 10, -4 }, { 32768, 10, -4 }, { -36591, 10, -4 }, { -32048, 10, -4 }, { -30182, 10, -4 }, { -40893, 10, -4 }, { 41483, 10, -4 }, { 40485, 10, -4 }, { -15604, 10, -4 }, { -37726, 10, -4 }, { 10141, 10, -4 } }, z { { -2493, 10, -4 }, { -2307, 10, -4 }, { 9452, 10, -4 }, { -1612, 10, -4 }, { 1794, 10, -4 }, { 663, 10, -4 }, { -7171, 10, -4 }, { 77, 10, -3 }, { 4, 10, -4 }, { 5902, 10, -4 }, { 113, 10, -3 }, { -3663, 10, -4 }, { -5, 10, -4 }, { -1041, 10, -4 }, { -174, 10, -4 }, { -1088, 10, -4 }, { 1332, 10, -4 }, { 3633, 10, -4 }, { -4295, 10, -4 }, { -3101, 10, -4 }, { 3163, 10, -4 }, { -893, 10, -4 }, { 12315, 10, -4 }, { -5881, 10, -4 }, { -1778, 10, -3 }, { 429, 10, -3 }, { 16698, 10, -4 }, { -898, 10, -3 }, { 7766, 10, -4 }, { -336, 10, -4 }, { -5186, 10, -4 }, { 11769, 10, -4 }, { -636, 10, -4 }, { -7327, 10, -4 }, { 5199, 10, -4 }, { -12539, 10, -4 }, { 6214, 10, -4 }, { -1247, 10, -4 }, { 1385, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006BFE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711503, 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 { 45915, 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 { "10319926 262 17979608197598710530", "10411042 1 18410574015312161694", "10967382 1 17978510063457066270", "1100329 8 18050845520546900168", "11578080 2 17532066428141927628", "116883 192 18411416185314962702", "12553582 1 18337953514443779166", "12788726 201 18261109656380776738", "13132413 78 18197501937507721012", "13140716 1 18051973911576940240", "138480 1 15528549104551102340", "13965767 371 17985013451444678547", "14178342 30 17622433265751488544", "14223421 5 18412539908137570882", "14790565 3 17907592332408098464", "15042514 8 18121214273678788026", "15442244 35 18196093471950407315", "16945 1 18411132563107759540", "19591789 44 17762621694051282283", "20028762 73 17984411946366490565", "20739085 24 18123503611511636067", "20905425 154 18413113861749803446", "21197605 99 18196381312929150089", "21267235 1 18195537110419412802", "22182313 1 17622175567751203775", "2255824 54 17688873454946541948", "23184049 29 18410293584228041286", "2334 1 17762617695600350988", "23463225 33 18267304424628549934", "23558518 356 18189057508345405994", "23559900 14 17907570681645972003", "238 59 16527756809110331021", "25147074 1 17554903435803903887", "2748010 2 18051702035656749206", "3091708 16 9423477105843573416", "335352 9 18411419496940638855", "34934 24 18337383941455511282", "350125 39 18123197809513047864", "352729 6 17906732505782323356", "4409770 3 18190448377173755757", "474 4 17473259259252420043", "54173680 148 18265612078970602346", "6443956 14 18192146220806209855", "6992083 37 18341346568782978619", "7097593 13 18196380431706142443", "7364860 26 17762337315761075575", "7832392 63 18268432519411263467", "84936 182 17047680115521029073", "90316 7 18409438185397882090", "9709674 26 18053658080191870310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 557, 10, -2 }, { 49, 10, -1 }, { 71, 10, -2 }, { 96, 10, -2 }, { 287, 10, -2 }, { -2, 10, -2 }, { -381, 10, -2 }, { -88, 10, -2 }, { -76, 10, -2 }, { 65, 10, -2 }, { 1, 10, -1 }, { -7, 10, -2 }, { -39, 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 { 97918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.27", "11 0.14", "12 -0.14", "14 0.08", "15 -0.15", "16 0.08", "17 0.27", "18 0.08", "19 -0.15", "2 -0.36", "20 0.56", "21 -0.15", "22 -0.15", "3 -0.53", "30 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.81", "5 0.41", "6 -0.14", "7 0.14", "8 -0.14" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "5 1 2 14 16 20 rings", "6 12 13 18 19 21 22 rings", "6 4 5 6 8 10 11 rings", "6 5 6 7 9 12 13 rings", "6 6 8 9 14 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }