PC-Compounds ::= { { id { id cid 24237049 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, f, o, o, n, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 21, 22, 26, 18, 19, 8, 19, 42, 18, 21, 43, 21, 23, 12, 13, 14, 12, 15, 16, 18, 13, 15, 17, 28, 14, 16, 17, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 20, 44, 45, 46, 23, 24, 25, 26, 47, 27, 48, 27, 49 }, order { single, single, single, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 13, top 15, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 14, top 16, bottom 17, below 29, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 28224, 10, -4 }, { 79666, 10, -4 }, { 3811, 10, -4 }, { -61475, 10, -4 }, { -39392, 10, -4 }, { 7648, 10, -4 }, { 29895, 10, -4 }, { -34632, 10, -4 }, { -14486, 10, -4 }, { -31382, 10, -4 }, { -37473, 10, -4 }, { -1964, 10, -3 }, { -36433, 10, -4 }, { -42511, 10, -4 }, { -16471, 10, -4 }, { -22536, 10, -4 }, { -39317, 10, -4 }, { 59, 10, -4 }, { -52452, 10, -4 }, { -54653, 10, -4 }, { 21498, 10, -4 }, { 43895, 10, -4 }, { 42785, 10, -4 }, { 5628, 10, -3 }, { 54503, 10, -4 }, { 67721, 10, -4 }, { 66866, 10, -4 }, { -32735, 10, -4 }, { -43141, 10, -4 }, { -14107, 10, -4 }, { -18067, 10, -4 }, { -46912, 10, -4 }, { -30959, 10, -4 }, { -41428, 10, -4 }, { -53255, 10, -4 }, { -10902, 10, -4 }, { -12704, 10, -4 }, { -18992, 10, -4 }, { -21228, 10, -4 }, { -35929, 10, -4 }, { -49957, 10, -4 }, { -32783, 10, -4 }, { 3231, 10, -4 }, { -50816, 10, -4 }, { -65351, 10, -4 }, { -49509, 10, -4 }, { 57027, 10, -4 }, { 5395, 10, -3 }, { 75872, 10, -4 } }, y { { 12222, 10, -4 }, { 14178, 10, -4 }, { -20831, 10, -4 }, { 15551, 10, -4 }, { 1784, 10, -3 }, { -2218, 10, -4 }, { -793, 10, -3 }, { 485, 10, -3 }, { -10479, 10, -4 }, { -10593, 10, -4 }, { -20151, 10, -4 }, { 3343, 10, -4 }, { 3207, 10, -4 }, { -6315, 10, -4 }, { -11935, 10, -4 }, { -21449, 10, -4 }, { -21549, 10, -4 }, { -11928, 10, -4 }, { 22046, 10, -4 }, { 3605, 10, -3 }, { -668, 10, -4 }, { 7963, 10, -4 }, { -3107, 10, -4 }, { 1398, 10, -3 }, { -8321, 10, -4 }, { 8625, 10, -4 }, { -238, 10, -3 }, { -11657, 10, -4 }, { -27989, 10, -4 }, { 11544, 10, -4 }, { 4631, 10, -4 }, { 4206, 10, -4 }, { 11102, 10, -4 }, { -5297, 10, -4 }, { -5732, 10, -4 }, { -4387, 10, -4 }, { -21674, 10, -4 }, { -31431, 10, -4 }, { -20713, 10, -4 }, { -31451, 10, -4 }, { -20812, 10, -4 }, { 2418, 10, -3 }, { 4636, 10, -4 }, { 37034, 10, -4 }, { 38311, 10, -4 }, { 43147, 10, -4 }, { 22571, 10, -4 }, { -16914, 10, -4 }, { -6408, 10, -4 } }, z { { 10385, 10, -4 }, { 3842, 10, -4 }, { -11608, 10, -4 }, { 1116, 10, -4 }, { -588, 10, -3 }, { 2345, 10, -4 }, { -5625, 10, -4 }, { -1657, 10, -4 }, { -594, 10, -4 }, { 18137, 10, -4 }, { -4386, 10, -4 }, { -5064, 10, -4 }, { 13595, 10, -4 }, { -8842, 10, -4 }, { 14618, 10, -4 }, { -7821, 10, -4 }, { 1082, 10, -3 }, { -4054, 10, -4 }, { -4105, 10, -4 }, { -9168, 10, -4 }, { 1377, 10, -4 }, { 4592, 10, -4 }, { -3878, 10, -4 }, { 7347, 10, -4 }, { -9783, 10, -4 }, { 1373, 10, -4 }, { -7084, 10, -4 }, { 28959, 10, -4 }, { -9536, 10, -4 }, { -314, 10, -4 }, { -15868, 10, -4 }, { 16624, 10, -4 }, { 18916, 10, -4 }, { -19723, 10, -4 }, { -6789, 10, -4 }, { 20292, 10, -4 }, { 18019, 10, -4 }, { -4917, 10, -4 }, { -187, 10, -2 }, { 14106, 10, -4 }, { 13385, 10, -4 }, { -10285, 10, -4 }, { 839, 10, -3 }, { -19364, 10, -4 }, { -9219, 10, -4 }, { -2632, 10, -4 }, { 1394, 10, -3 }, { -16404, 10, -4 }, { -11636, 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 "0171D3F900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705917, 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 { 63331, 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 { "10 15 18261115166676007281", "10076449 9 17418089967145616879", "10291535 26 18410857647036993249", "10411042 1 17905888433784315239", "10763959 59 18342174497071384528", "10835480 77 18130784573479779136", "11135609 201 18194690259856431545", "11315181 36 17386005130191595870", "12107183 9 17972303024266591706", "12166972 35 17346037900081441008", "12403259 118 18114750420595715028", "12403259 415 18059570334207266666", "12616971 3 14851893564555826670", "12633257 1 16732986435449612559", "13073987 5 18187081758828002586", "13402501 40 18341610386907185044", "14068700 675 16734962383037854411", "14856354 85 16805329919717427322", "14950920 106 14780133921058060173", "15183329 4 17632582643593445642", "15788980 27 18410858797982609918", "15803439 3 17487878057213706853", "16120349 189 17605823730430217445", "17093844 174 18413103983293322144", "17844677 252 18263087759361234828", "17980427 23 17967537895527335783", "19489759 90 18040713705417098706", "20281389 69 18335421235922330596", "20511986 3 17703497866641404630", "21033648 29 18271513282621046592", "21150785 3 13038900050166110456", "21279426 13 18201727215408441222", "21756936 100 18040997328499560025", "21859007 373 18271509924131038736", "23081809 10 17822008735994050654", "23559900 14 17704064127397153968", "23569914 152 16980126705215299716", "2838139 119 18340196389516026661", "32027 91 17630346142390914806", "4073 2 18186805803237617138", "4169191 19 16916786353528105408", "484985 159 14476670979945450311", "508706 21 18339352058958844545", "5104073 3 17821726104959196146", "531348 171 18341890783810187798", "5969126 39 18268705177685668935", "6327066 14 18263637378032017229", "636775 72 18409163320730202956", "90127 26 18335706087165160512", "9981440 41 18334017168728370971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52554, 10, -2 }, { 1801, 10, -2 }, { 264, 10, -2 }, { 126, 10, -2 }, { 2641, 10, -2 }, { 138, 10, -2 }, { 35, 10, -2 }, { 1042, 10, -2 }, { -109, 10, -2 }, { -519, 10, -2 }, { -54, 10, -2 }, { -67, 10, -2 }, { -28, 10, -2 }, { 212, 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 { 1155392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 11, 14, 13, 1, 4, 10, 12, 3, 6, 7, 9, 5 } } } } }, 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 -0.08", "18 0.57", "19 0.57", "2 -0.19", "20 0.06", "21 0.44", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "3 -0.57", "4 -0.57", "42 0.37", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.49", "7 -0.57", "8 0.3", "9 0.06" } }, { 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 { 62, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 21 22 23 rings", "6 22 23 24 25 26 27 rings", "6 8 10 11 13 14 17 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 12 14 16 rings", "6 9 10 11 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }