PC-Compounds ::= { { id { id cid 7087 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 4, 6, 5, 6, 15, 28, 29, 5, 9, 10, 7, 12, 13, 9, 11, 14, 18, 11, 19, 20, 16, 21, 17, 22, 23, 24, 25, 16, 17, 26, 27 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5112, 10, -4 }, { 4222, 10, -4 }, { -59622, 10, -4 }, { 20134, 10, -4 }, { 17631, 10, -4 }, { -3199, 10, -4 }, { -17635, 10, -4 }, { 43872, 10, -4 }, { 33192, 10, -4 }, { 28604, 10, -4 }, { 41631, 10, -4 }, { -2468, 10, -3 }, { -24515, 10, -4 }, { 57863, 10, -4 }, { -4552, 10, -3 }, { -38629, 10, -4 }, { -38462, 10, -4 }, { 34903, 10, -4 }, { 26966, 10, -4 }, { 4998, 10, -3 }, { -19533, 10, -4 }, { -19646, 10, -4 }, { 64635, 10, -4 }, { 61391, 10, -4 }, { 58494, 10, -4 }, { -44015, 10, -4 }, { -43727, 10, -4 }, { -64744, 10, -4 }, { -64624, 10, -4 } }, y { { 14839, 10, -4 }, { -10737, 10, -4 }, { 423, 10, -4 }, { 6441, 10, -4 }, { -721, 10, -3 }, { 6, 10, -4 }, { 112, 10, -4 }, { 2621, 10, -4 }, { 1156, 10, -3 }, { -16025, 10, -4 }, { -10996, 10, -4 }, { -11614, 10, -4 }, { 11942, 10, -4 }, { 7789, 10, -4 }, { 317, 10, -4 }, { -11512, 10, -4 }, { 12044, 10, -4 }, { 22207, 10, -4 }, { -26679, 10, -4 }, { -17905, 10, -4 }, { -20949, 10, -4 }, { 21336, 10, -4 }, { 341, 10, -4 }, { 10335, 10, -4 }, { 1672, 10, -3 }, { -20712, 10, -4 }, { 21309, 10, -4 }, { -8079, 10, -4 }, { 8994, 10, -4 } }, z { { 1849, 10, -4 }, { -1357, 10, -4 }, { 68, 10, -4 }, { 805, 10, -4 }, { -907, 10, -4 }, { -14, 10, -4 }, { 5, 10, -4 }, { 342, 10, -4 }, { 1453, 10, -4 }, { -2004, 10, -4 }, { -1365, 10, -4 }, { 2696, 10, -4 }, { -2666, 10, -4 }, { 987, 10, -4 }, { 42, 10, -4 }, { 2714, 10, -4 }, { -2648, 10, -4 }, { 2766, 10, -4 }, { -3346, 10, -4 }, { -2246, 10, -4 }, { 4839, 10, -4 }, { -5097, 10, -4 }, { 5307, 10, -4 }, { -9057, 10, -4 }, { 7298, 10, -4 }, { 4834, 10, -4 }, { -4799, 10, -4 }, { 2006, 10, -4 }, { -1879, 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 "00001BAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 542061, 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 { 30517, 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 18337381756251185528", "11401426 45 18411135852794232394", "11471102 20 18413388726871942102", "12107183 9 17690844454003582009", "12236239 1 17203611479971273833", "13533116 47 16773801342202493726", "14123238 8 18410855460133456045", "14251764 18 18202006526059036825", "14341114 176 18410300198276983153", "15196674 1 18411137991703873972", "15375358 24 18409451383890632002", "15536298 74 18341895173519296038", "17834072 33 18272647969614004815", "1813 80 16950568757189607908", "18186145 218 17967247576891136894", "18522853 276 18413672409045358425", "19141452 34 18413109489742329159", "200 152 17989485221538733985", "20279233 1 18335146392311782571", "20645477 56 18334293176026603309", "20645477 70 18272090435936636518", "21267235 1 18411427193300467334", "221490 88 18263933309092614243", "22485316 2 18410011035251004722", "22854114 59 18413389847425876738", "23402539 116 18187077390560951343", "23402655 69 18343863307875431532", "23557571 272 17749104465592995549", "23559900 14 18339074990323492489", "239999 70 18343026567196096062", "26918003 58 18408603677499705211", "2871803 45 18334857186499395098", "300161 21 18408597067571403671", "3004659 81 18188210897540969658", "33824 294 18410011005719334466", "34797466 226 17632303405894224516", "34934 24 18412258454493642026", "3545911 37 18410856568229737164", "4072396 5 18411125932306132226", "4214541 1 18410012104972219989", "42788 4 18410573980856490336", "4340502 62 17022902354764226882", "5104073 3 18338235968409101737", "542803 24 16917069953653471899", "69090 78 18412823594975297431", "77779 3 18410013225652475815", "9709674 26 18409455794764334459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34374, 10, -2 }, { 1195, 10, -2 }, { 156, 10, -2 }, { 64, 10, -2 }, { 168, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 8, 10, -2 }, { -34, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 42, 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 { 7495, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1897, 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 { "26", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.1", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.9", "4 0.04", "5 0.23", "6 0.33", "7 0.05", "8 -0.14", "9 -0.15" } }, { 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 { 1, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 4 5 6 rings", "6 4 5 8 9 10 11 rings", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }