PC-Compounds ::= { { id { id cid 54712872 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 40, 10, 7, 10, 16, 6, 8, 10, 7, 8, 11, 9, 20, 21, 12, 13, 22, 23, 15, 17, 14, 24, 18, 25, 26, 15, 19, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -5524, 10, -4 }, { -19045, 10, -4 }, { 3445, 10, -4 }, { -12983, 10, -4 }, { 10636, 10, -4 }, { -27539, 10, -4 }, { 13813, 10, -4 }, { -3264, 10, -4 }, { -35756, 10, -4 }, { -9876, 10, -4 }, { 20817, 10, -4 }, { 27122, 10, -4 }, { -50529, 10, -4 }, { 37102, 10, -4 }, { 33939, 10, -4 }, { 6853, 10, -4 }, { 18632, 10, -4 }, { -58962, 10, -4 }, { 5112, 10, -3 }, { -31391, 10, -4 }, { -29024, 10, -4 }, { -3476, 10, -3 }, { -32074, 10, -4 }, { 29951, 10, -4 }, { -54243, 10, -4 }, { -5174, 10, -3 }, { 41763, 10, -4 }, { 14151, 10, -4 }, { 10866, 10, -4 }, { -1925, 10, -4 }, { 11228, 10, -4 }, { 15795, 10, -4 }, { 27762, 10, -4 }, { -58255, 10, -4 }, { -6948, 10, -3 }, { -55709, 10, -4 }, { 56233, 10, -4 }, { 51305, 10, -4 }, { 56775, 10, -4 }, { -15022, 10, -4 } }, y { { -23281, 10, -4 }, { 22149, 10, -4 }, { 17461, 10, -4 }, { -612, 10, -4 }, { -5978, 10, -4 }, { -36, 10, -2 }, { 7676, 10, -4 }, { -9808, 10, -4 }, { -244, 10, -3 }, { 13952, 10, -4 }, { -15514, 10, -4 }, { 11414, 10, -4 }, { -5203, 10, -4 }, { 1823, 10, -4 }, { -11644, 10, -4 }, { 31624, 10, -4 }, { -30325, 10, -4 }, { -3729, 10, -4 }, { 6034, 10, -4 }, { 3355, 10, -4 }, { -13479, 10, -4 }, { 753, 10, -3 }, { -961, 10, -3 }, { 21869, 10, -4 }, { 1746, 10, -4 }, { -15346, 10, -4 }, { -19073, 10, -4 }, { 34337, 10, -4 }, { 33519, 10, -4 }, { 3801, 10, -3 }, { -33552, 10, -4 }, { -33446, 10, -4 }, { -35916, 10, -4 }, { 6423, 10, -4 }, { -577, 10, -3 }, { -10743, 10, -4 }, { 8642, 10, -4 }, { 14711, 10, -4 }, { -1934, 10, -4 }, { -25056, 10, -4 } }, z { { -6506, 10, -4 }, { -4816, 10, -4 }, { -167, 10, -3 }, { -5524, 10, -4 }, { -1547, 10, -4 }, { -808, 10, -3 }, { -342, 10, -4 }, { -4554, 10, -4 }, { 469, 10, -3 }, { -3923, 10, -4 }, { 36, 10, -3 }, { 2343, 10, -4 }, { 188, 10, -3 }, { 3995, 10, -4 }, { 3068, 10, -4 }, { -39, 10, -3 }, { -287, 10, -4 }, { 14446, 10, -4 }, { 6857, 10, -4 }, { -15658, 10, -4 }, { -1255, 10, -3 }, { 9133, 10, -4 }, { 1214, 10, -3 }, { 3252, 10, -4 }, { -5742, 10, -4 }, { -21, 10, -2 }, { 4438, 10, -4 }, { -8083, 10, -4 }, { 9615, 10, -4 }, { -1732, 10, -4 }, { 7106, 10, -4 }, { -10389, 10, -4 }, { 2107, 10, -4 }, { 1848, 10, -3 }, { 12213, 10, -4 }, { 22196, 10, -4 }, { -2463, 10, -4 }, { 1354, 10, -3 }, { 11805, 10, -4 }, { -7152, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DA2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 512151, 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 { 25394, 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 { "10493431 412 18270676592689397242", "10688039 33 18040435478042507421", "10967382 1 18411409623090244038", "1100329 8 18196087965797221480", "11796584 16 16515399673425739683", "12236239 1 17632577158767468215", "12251169 10 18341615945010973727", "12553582 1 18411127056764533398", "12596602 18 17489593389573584019", "13140716 1 18122903393599284416", "13862211 1 18410282636108568422", "14223421 5 18193552268634747134", "14252887 29 18409173186111111891", "14341114 176 18342469118990065027", "14787075 74 17968379055934311786", "14790565 3 18339089305534483556", "14863182 85 18409177601469569126", "15048467 5 17346880074063574650", "15196674 1 18338792308761339980", "15209294 21 17775288257219343009", "15475509 8 17843996743245283132", "15475509 84 17772477781002939801", "16945 1 18339346565616603820", "1813 80 17386016048372749373", "18785283 64 18043538428367512877", "19591789 44 18412260602109178486", "20028762 73 18057323010204282631", "20261772 1 18342737437864821167", "20510252 161 18272644606982030040", "20739085 24 18268729233000388681", "21029758 27 18260828219647568180", "21267235 1 18409452458265348202", "21637258 2 15792000225318615673", "221490 88 18194399979452523166", "22182313 1 18339072671051462092", "22224240 67 18342451594922123674", "23184049 59 18342741827511197855", "2334 1 17617649295117630036", "23402539 116 18271791450113996350", "23559900 14 17906719316317916274", "26918003 58 17894629271031358211", "2748010 2 18195796389009925708", "33824 294 18409166593204619114", "350125 39 18269274556856504562", "465052 167 17822295720706823347", "5104073 3 18266449915616127416", "59554788 170 18199473177605727390", "9709674 26 17836637531199155278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 92, 10, -1 }, { 274, 10, -2 }, { 87, 10, -2 }, { 889, 10, -2 }, { 35, 10, -2 }, { -13, 10, -2 }, { -126, 10, -2 }, { -425, 10, -2 }, { -146, 10, -2 }, { 33, 10, -2 }, { 67, 10, -2 }, { -6, 10, -2 }, { 32, 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 { 788402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2119, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 6, 5, 8, 7, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 0.62", "11 -0.14", "12 -0.15", "14 -0.14", "15 -0.15", "16 0.3", "17 0.14", "19 0.14", "2 -0.57", "24 0.15", "27 0.15", "3 -0.48", "4 -0.12", "40 0.45", "5 0.03", "6 0.14", "7 0.12", "8 0.05" } }, { 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 { 3, 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 { "5", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "6 3 4 5 7 8 10 rings", "6 5 7 11 12 14 15 rings" } } }, count { heavy-atom 19, 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 33 } } }