PC-Compounds ::= { { id { id cid 21275802 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 10, 14, 4, 5, 6, 7, 9, 20, 21, 9, 10, 11, 15, 16, 12, 13, 17, 14, 18, 14, 19 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -5165, 10, -4 }, { -49491, 10, -4 }, { 3271, 10, -3 }, { 16583, 10, -4 }, { 35885, 10, -4 }, { 35574, 10, -4 }, { 40045, 10, -4 }, { -5612, 10, -4 }, { 8934, 10, -4 }, { -12766, 10, -4 }, { -12026, 10, -4 }, { -26334, 10, -4 }, { -25592, 10, -4 }, { -32745, 10, -4 }, { 11674, 10, -4 }, { 11377, 10, -4 }, { -6581, 10, -4 }, { -31932, 10, -4 }, { -30457, 10, -4 }, { 45233, 10, -4 }, { 44853, 10, -4 } }, y { { 25855, 10, -4 }, { -3802, 10, -4 }, { -1961, 10, -4 }, { -2127, 10, -4 }, { -1338, 10, -3 }, { 11802, 10, -4 }, { -3377, 10, -4 }, { -1241, 10, -4 }, { -834, 10, -4 }, { 10358, 10, -4 }, { -13628, 10, -4 }, { 957, 10, -3 }, { -14416, 10, -4 }, { -2818, 10, -4 }, { 8292, 10, -4 }, { -9139, 10, -4 }, { -22757, 10, -4 }, { 18606, 10, -4 }, { -24136, 10, -4 }, { -15602, 10, -4 }, { 14736, 10, -4 } }, z { { 1449, 10, -4 }, { -5835, 10, -4 }, { -3018, 10, -4 }, { -4193, 10, -4 }, { 7986, 10, -4 }, { 4973, 10, -4 }, { -16034, 10, -4 }, { 4304, 10, -4 }, { 7715, 10, -4 }, { 1327, 10, -4 }, { 4136, 10, -4 }, { -1817, 10, -4 }, { 992, 10, -4 }, { -1985, 10, -4 }, { 13089, 10, -4 }, { 14446, 10, -4 }, { 6405, 10, -4 }, { -4136, 10, -4 }, { 897, 10, -4 }, { 9957, 10, -4 }, { 6197, 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 "0144A49A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -56888, 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 { 25407, 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 { "10465860 71 18410019857103235981", "12032990 46 18411420643981684787", "12932764 1 18337119994688631202", "14911166 2 18336538392003538127", "14993402 34 18408318896031075215", "18186145 218 18412547591580953248", "187816 3 18333450941455932779", "20279233 1 18202284719032094442", "20645476 183 17603305985808883907", "20645477 70 17632865200617371166", "20871999 31 18408882915373643069", "21029758 11 18342168995181186201", "21524375 3 17467355525787929712", "22213442 358 18268991071365471049", "228727 97 18113901532978388505", "23402539 116 18341040827098685477", "23557571 272 18272650138957968480", "23559900 14 18410289233763507768", "2748010 2 17974278031060672651", "5374978 207 18410283718687935384", "537710 114 18260268555449239845", "7364860 26 18055067933113713585", "8030462 33 18114473288173857674", "81228 2 18339656528884918921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27223, 10, -2 }, { 808, 10, -2 }, { 18, 10, -1 }, { 92, 10, -2 }, { 189, 10, -2 }, { 105, 10, -2 }, { -18, 10, -2 }, { -201, 10, -2 }, { -214, 10, -2 }, { -29, 10, -2 }, { 24, 10, -2 }, { 66, 10, -2 }, { -11, 10, -2 }, { 6, 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 { 528, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1679, 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 "2012.02.08" }, value ivec { 1, 15, 14, 9, 18, 8, 3, 11, 10, 16, 7, 4, 17, 13, 2, 12, 5, 6 } } } } }, 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 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.5", "21 0.5", "3 1.51", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.14", "9 0.42" } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 3 5 6 7 anion", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 1 } } }