PC-Compounds ::= { { id { id cid 6535 }, 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 }, element { p, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 12, 13, 10, 14, 15, 11, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { 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 } }, 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 }, conformers { { x { { 1753, 10, -4 }, { 14977, 10, -4 }, { -4218, 10, -4 }, { -8681, 10, -4 }, { 4236, 10, -4 }, { 25658, 10, -4 }, { -16658, 10, -4 }, { -11907, 10, -4 }, { 36817, 10, -4 }, { -20182, 10, -4 }, { -21793, 10, -4 }, { 22105, 10, -4 }, { 29226, 10, -4 }, { -24403, 10, -4 }, { -1585, 10, -3 }, { -16257, 10, -4 }, { -2798, 10, -4 }, { 45247, 10, -4 }, { 40334, 10, -4 }, { 33265, 10, -4 }, { -29734, 10, -4 }, { -12411, 10, -4 }, { -20846, 10, -4 }, { -24482, 10, -4 }, { -17585, 10, -4 }, { -30901, 10, -4 } }, y { { 257, 10, -4 }, { -4893, 10, -4 }, { 11524, 10, -4 }, { -12093, 10, -4 }, { 5021, 10, -4 }, { 4223, 10, -4 }, { 17501, 10, -4 }, { -17547, 10, -4 }, { -2765, 10, -4 }, { 2763, 10, -3 }, { -28857, 10, -4 }, { 12834, 10, -4 }, { 7704, 10, -4 }, { 9796, 10, -4 }, { 22425, 10, -4 }, { -9792, 10, -4 }, { -21303, 10, -4 }, { 4001, 10, -4 }, { -11491, 10, -4 }, { -6426, 10, -4 }, { 32476, 10, -4 }, { 35308, 10, -4 }, { 22806, 10, -4 }, { -33325, 10, -4 }, { -36632, 10, -4 }, { -25243, 10, -4 } }, z { { 7441, 10, -4 }, { -377, 10, -4 }, { -2554, 10, -4 }, { 6309, 10, -4 }, { 21473, 10, -4 }, { -2306, 10, -4 }, { 673, 10, -4 }, { -637, 10, -3 }, { -9777, 10, -4 }, { -10011, 10, -4 }, { -4502, 10, -4 }, { -8049, 10, -4 }, { 7438, 10, -4 }, { 1269, 10, -4 }, { 10414, 10, -4 }, { -1274, 10, -3 }, { -11129, 10, -4 }, { -11433, 10, -4 }, { -4174, 10, -4 }, { -19466, 10, -4 }, { -7804, 10, -4 }, { -10759, 10, -4 }, { -19819, 10, -4 }, { -14113, 10, -4 }, { 1958, 10, -4 }, { 387, 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 "0000198700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 35286, 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 { 5074, 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 { "1 1 17688867545045058677", "12138202 97 18339932493681891278", "14817 1 12211185831995601305", "15502708 8 18410576201365164684", "20339313 130 17834681869644662715", "20653085 51 18043549234694815188", "20711985 344 18337099159385819643", "21524375 3 17897727552716766228", "21930827 45 18270942584050653601", "23211744 25 17843663487968485881", "23211744 41 17244723160258329489", "23418878 81 17689151210507850565", "3250762 1 18057872718335069544", "59915604 170 17391074012150626140", "68419 9 17824232995686000752", "76951 1 16982618279782966209", "81228 2 18337109085065563009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20675, 10, -2 }, { 413, 10, -2 }, { 305, 10, -2 }, { 127, 10, -2 }, { 453, 10, -2 }, { 33, 10, -2 }, { -61, 10, -2 }, { 22, 10, -2 }, { 191, 10, -2 }, { -42, 10, -1 }, { 113, 10, -2 }, { 18, 10, -2 }, { -26, 10, -2 }, { 28, 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 { 358254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1377, 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 { 2, 11, 27, 23, 3, 16, 26, 22, 7, 21, 4, 10, 15, 1, 12, 8, 31, 13, 25, 24, 6, 30, 19, 20, 14, 5, 9, 29, 28, 18, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1.51", "2 -0.55", "3 -0.55", "4 -0.55", "5 -0.7", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 6, 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 { "1", "1 5 acceptor" } } }, count { heavy-atom 11, 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 } } }