PC-Compounds ::= { { id { id cid 53223333 }, 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 }, element { f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 8, 10, 18, 17, 28, 17, 7, 16, 7, 8, 9, 11, 10, 12, 19, 13, 14, 20, 13, 21, 22, 15, 23, 16, 17, 24, 25, 26, 27 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13607, 10, -4 }, { 40771, 10, -4 }, { -4913, 10, -3 }, { -53752, 10, -4 }, { -9319, 10, -4 }, { 10155, 10, -4 }, { -4194, 10, -4 }, { 18644, 10, -4 }, { 15491, 10, -4 }, { 3247, 10, -3 }, { -11786, 10, -4 }, { 29315, 10, -4 }, { 37806, 10, -4 }, { -25522, 10, -4 }, { -31166, 10, -4 }, { -22707, 10, -4 }, { -45478, 10, -4 }, { 54795, 10, -4 }, { 9052, 10, -4 }, { -7342, 10, -4 }, { 33462, 10, -4 }, { 48435, 10, -4 }, { -31662, 10, -4 }, { -26263, 10, -4 }, { 59882, 10, -4 }, { 57702, 10, -4 }, { 58125, 10, -4 }, { -58811, 10, -4 } }, y { { 17101, 10, -4 }, { 13937, 10, -4 }, { 12469, 10, -4 }, { -3157, 10, -4 }, { 5586, 10, -4 }, { -5517, 10, -4 }, { -3844, 10, -4 }, { 5177, 10, -4 }, { -17873, 10, -4 }, { 3514, 10, -4 }, { -11514, 10, -4 }, { -19535, 10, -4 }, { -8841, 10, -4 }, { -937, 10, -3 }, { 245, 10, -4 }, { 7389, 10, -4 }, { 2715, 10, -4 }, { 11518, 10, -4 }, { -26324, 10, -4 }, { -18974, 10, -4 }, { -29156, 10, -4 }, { -10831, 10, -4 }, { -1527, 10, -3 }, { 15067, 10, -4 }, { 20871, 10, -4 }, { 8999, 10, -4 }, { 3994, 10, -4 }, { 14049, 10, -4 } }, z { { 5258, 10, -4 }, { 3694, 10, -4 }, { -8384, 10, -4 }, { 7464, 10, -4 }, { -8526, 10, -4 }, { -1132, 10, -4 }, { -305, 10, -4 }, { 1723, 10, -4 }, { -4796, 10, -4 }, { 912, 10, -4 }, { 8383, 10, -4 }, { -5606, 10, -4 }, { -2752, 10, -4 }, { 8653, 10, -4 }, { 343, 10, -4 }, { -7986, 10, -4 }, { 396, 10, -4 }, { 2662, 10, -4 }, { -7118, 10, -4 }, { 14893, 10, -4 }, { -8474, 10, -4 }, { -3583, 10, -4 }, { 15403, 10, -4 }, { -14784, 10, -4 }, { 5217, 10, -4 }, { -7593, 10, -4 }, { 9893, 10, -4 }, { -8259, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C1FA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625225, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3558, 10, -2 } }, { 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 18335980891704323340", "11132069 177 17967818249496391407", "11471102 20 18343584032027503830", "12236239 1 16774079561646312366", "12403259 415 18187647947239018757", "12730499 353 18411708681341746290", "13214271 11 18334856168729354575", "13544592 145 18261963950708235710", "13675066 3 18186527600830436539", "13760787 19 17418371415513688815", "14386348 63 18333455334854094194", "14993402 34 16200433584784736768", "15196674 1 18338798918610662865", "15219456 202 18408605859438199254", "15375358 24 18334013895308721506", "17834072 33 18060415833090355447", "18186145 218 18188490164693006437", "18785283 64 18045228377518105277", "19784866 170 18261112997627650324", "200 152 17918272043693453267", "20279233 1 18333737918001068986", "20510252 161 18261671472362799365", "20645476 183 16702014314250833813", "20645477 56 18261109699008409885", "20645477 70 18201442432895689830", "21267235 1 18271536294971526150", "22289505 5 18342170012465982188", "22854114 59 18411138047506683364", "23048698 100 17632300055487229170", "23402539 116 18040708199442916703", "23402655 69 18201997707620759461", "23557571 272 17603869949326536726", "23559900 14 17895484617990107502", "2916195 48 18260826012224015497", "296302 2 18412263947455912423", "33824 294 18411139113075869362", "34934 24 18341326769047313434", "3545911 37 18413111683805693275", "4047638 21 18334577936648001154", "4072396 5 18341037559277452370", "42630746 31 18202001019557697758", "449060 50 18410858776117233973", "495365 180 18272359858997542770", "5104073 3 18188213091941730427", "542803 24 16773800290145982747", "69090 78 18410572886157307799", "77492 1 16774079544450807326", "77779 3 18341896260256850231", "8272917 22 17988651748248089246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34057, 10, -2 }, { 1059, 10, -2 }, { 164, 10, -2 }, { 86, 10, -2 }, { 342, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { -33, 10, -1 }, { 54, 10, -2 }, { -144, 10, -2 }, { -7, 10, -2 }, { 39, 10, -2 }, { 4, 10, -2 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 742713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 9, 5, 8, 4, 11, 6, 7, 10, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 0.16", "17 0.63", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.62", "7 0.31", "8 0.19", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 17 anion", "6 5 7 11 14 15 16 rings", "6 6 8 9 10 12 13 rings" } } }, count { heavy-atom 18, 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 } } }