PC-Compounds ::= { { id { id cid 5280500 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 10, 10 }, aid2 { 7, 9, 16, 9, 11, 17, 11, 7, 9, 12, 13, 8, 10, 14, 11, 15 }, order { double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 14, right 10, rtop 11, rbottom 15, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { -4278, 10, -4 }, { -31677, 10, -4 }, { -22653, 10, -4 }, { 3266, 10, -3 }, { 10971, 10, -4 }, { -12986, 10, -4 }, { -2427, 10, -4 }, { 10812, 10, -4 }, { -2265, 10, -3 }, { 21293, 10, -4 }, { 20934, 10, -4 }, { -7915, 10, -4 }, { -18745, 10, -4 }, { 11582, 10, -4 }, { 3063, 10, -3 }, { -37995, 10, -4 }, { 32257, 10, -4 } }, y { { -1413, 10, -3 }, { 9406, 10, -4 }, { 7095, 10, -4 }, { 13438, 10, -4 }, { 11567, 10, -4 }, { -5042, 10, -4 }, { -11568, 10, -4 }, { -15112, 10, -4 }, { 4273, 10, -4 }, { -6788, 10, -4 }, { 6861, 10, -4 }, { 737, 10, -4 }, { -13119, 10, -4 }, { -25062, 10, -4 }, { -1004, 10, -3 }, { 15487, 10, -4 }, { 22469, 10, -4 } }, z { { -12691, 10, -4 }, { 9803, 10, -4 }, { -10875, 10, -4 }, { 991, 10, -4 }, { -5602, 10, -4 }, { 7949, 10, -4 }, { -796, 10, -4 }, { 5157, 10, -4 }, { 1019, 10, -4 }, { 5354, 10, -4 }, { -307, 10, -4 }, { 15756, 10, -4 }, { 12595, 10, -4 }, { 941, 10, -3 }, { 9838, 10, -4 }, { 5407, 10, -4 }, { -2818, 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 "005092F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 225941, 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 { 40977, 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 { "10857977 72 15936701380288745155", "12897270 3 13110962019873626289", "12932764 1 17822577097052585067", "15775835 57 18342177786372430233", "16945 1 18192143806955721394", "20653085 51 18200325432165806754", "23235685 24 18341898484638550473", "5084963 1 18339630175176359659", "63268167 104 18409439276467203072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19703, 10, -2 }, { 437, 10, -2 }, { 157, 10, -2 }, { 99, 10, -2 }, { 46, 10, -2 }, { 15, 10, -2 }, { -14, 10, -2 }, { -228, 10, -2 }, { 8, 10, -1 }, { -62, 10, -2 }, { -1, 10, -1 }, { 48, 10, -2 }, { 11, 10, -2 }, { -22, 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 { 386914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1163, 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, 49, 55, 28, 37, 45, 53, 58, 57, 50, 59, 21, 42, 22, 17, 44, 24, 7, 62, 20, 51, 4, 60, 46, 23, 61, 3, 25, 56, 63, 29, 54, 12, 40, 35, 26, 43, 13, 38, 10, 15, 33, 39, 18, 36, 11, 9, 2, 34, 41, 47, 48, 14, 6, 52, 31, 32, 5, 19, 16, 27, 30, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 -0.14", "11 0.71", "14 0.15", "15 0.15", "16 0.5", "17 0.5", "2 -0.65", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.12", "7 0.49", "8 -0.14", "9 0.66" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 anion", "3 2 3 9 anion", "3 4 5 11 anion" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }