PC-Compounds ::= { { id { id cid 647601 }, 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 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 14, 15, 15, 15, 16, 16 }, aid2 { 8, 16, 10, 16, 7, 13, 15, 13, 14, 13, 26, 27, 7, 9, 11, 14, 9, 10, 17, 12, 12, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 31321, 10, -4 }, { 40597, 10, -4 }, { -23152, 10, -4 }, { -35277, 10, -4 }, { -46352, 10, -4 }, { -62, 10, -4 }, { -14308, 10, -4 }, { 21772, 10, -4 }, { 8222, 10, -4 }, { 27069, 10, -4 }, { 5351, 10, -4 }, { 19109, 10, -4 }, { -3562, 10, -3 }, { -22011, 10, -4 }, { -19882, 10, -4 }, { 43223, 10, -4 }, { 4238, 10, -4 }, { -1116, 10, -4 }, { 23322, 10, -4 }, { -18736, 10, -4 }, { -23057, 10, -4 }, { -9158, 10, -4 }, { -25195, 10, -4 }, { 50041, 10, -4 }, { 48111, 10, -4 }, { -45712, 10, -4 }, { -5571, 10, -3 } }, y { { 15732, 10, -4 }, { -5073, 10, -4 }, { 2158, 10, -4 }, { -2006, 10, -4 }, { 562, 10, -3 }, { -3104, 10, -4 }, { -1944, 10, -4 }, { 6243, 10, -4 }, { 783, 10, -3 }, { -5637, 10, -4 }, { -15242, 10, -4 }, { -16584, 10, -4 }, { 1964, 10, -4 }, { -4454, 10, -4 }, { 6007, 10, -4 }, { 849, 10, -3 }, { 17285, 10, -4 }, { -23748, 10, -4 }, { -25923, 10, -4 }, { -7904, 10, -4 }, { 16363, 10, -4 }, { 524, 10, -3 }, { -671, 10, -4 }, { 8286, 10, -4 }, { 13792, 10, -4 }, { 8578, 10, -4 }, { 5559, 10, -4 } }, z { { 4449, 10, -4 }, { -3418, 10, -4 }, { -5677, 10, -4 }, { 12458, 10, -4 }, { -7475, 10, -4 }, { 1883, 10, -4 }, { 3887, 10, -4 }, { 245, 10, -3 }, { 4518, 10, -4 }, { -2044, 10, -4 }, { -2708, 10, -4 }, { -4718, 10, -4 }, { -7, 10, -3 }, { 14987, 10, -4 }, { -19242, 10, -4 }, { 718, 10, -4 }, { 8058, 10, -4 }, { -4763, 10, -4 }, { -8261, 10, -4 }, { 24693, 10, -4 }, { -2073, 10, -3 }, { -21088, 10, -4 }, { -26077, 10, -4 }, { 9297, 10, -4 }, { -7536, 10, -4 }, { -17162, 10, -4 }, { -3543, 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 "0009E1B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 382505, 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 { 35675, 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 18333448716378199301", "11132069 177 17312824866420720333", "11471102 20 18343021082105672560", "11543360 7 14836123316612797104", "12119455 92 18335414677486118618", "12236239 1 17131834252956200259", "12251169 10 13984660356294710826", "12500047 106 17458063780712474811", "13214271 11 18040434421379870863", "13296909 8 14851870457251836423", "13538477 17 16630514155259585223", "13581323 91 16081369665267432522", "13583140 156 17314485189124340376", "14289901 80 16732987539572751008", "14993402 34 16773794796830141493", "15219456 202 18260268525184002139", "15279307 12 16988842761184518055", "15309172 13 18341900700873453523", "15375358 24 18186518800183886737", "15653759 3 17603868918244325696", "15775835 57 17989204866999991484", "16752209 62 15410605935992089165", "16945 1 18343865494251350314", "17844478 74 18187370917152636509", "1813 80 17271178522967978126", "18175812 5 18113622308548664527", "18186145 218 18202288021914413308", "19049666 15 17824257098947669287", "19422 9 17060345089012813991", "200 152 17989202646966018995", "20279233 1 18186243922245469819", "204376 136 18341333400555744890", "20645476 183 17131826578039514501", "20645477 70 18341610356805315510", "20871999 31 14261354656606033169", "21639500 275 18201710790994493640", "22854114 59 18408604781306222089", "231179 274 18334290968313043448", "23402539 116 17095516323155442071", "23402655 69 18059855043289257965", "23557571 272 17676216770804753115", "23559900 14 17313388872899653858", "25 1 18342455950309001334", "474 4 17344894429469042040", "633830 44 17845954986286038340", "77492 1 17132116814401537195", "8272917 22 17916314835855522855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30259, 10, -2 }, { 79, 10, -1 }, { 127, 10, -2 }, { 119, 10, -2 }, { 45, 10, -2 }, { 22, 10, -2 }, { -17, 10, -2 }, { -186, 10, -2 }, { -17, 10, -2 }, { -98, 10, -2 }, { -11, 10, -2 }, { 112, 10, -2 }, { -8, 10, -2 }, { 86, 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 { 675918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1628, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.27", "14 0.08", "15 0.26", "16 0.56", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "26 0.4", "27 0.4", "3 0.05", "4 -0.57", "5 -0.88", "6 0.05", "7 -0.2", "8 0.08", "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 { 16, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "4 3 4 5 13 cation", "5 1 2 8 10 16 rings", "5 3 4 7 13 14 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 16, 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 2 } } }