PC-Compounds ::= { { id { id cid 266 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { p, o, o, o, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 4, 5, 6, 10, 10, 18, 19, 8, 10, 11, 12, 9, 13, 14, 15, 16, 17 }, order { single, single, single, double, single, double, 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 }, conformers { { x { { -20723, 10, -4 }, { -5326, 10, -4 }, { 4726, 10, -4 }, { -23073, 10, -4 }, { -28993, 10, -4 }, { -24393, 10, -4 }, { 18133, 10, -4 }, { 30747, 10, -4 }, { 43498, 10, -4 }, { 5404, 10, -4 }, { 18077, 10, -4 }, { 18064, 10, -4 }, { 30969, 10, -4 }, { 30513, 10, -4 }, { 43762, 10, -4 }, { 5228, 10, -3 }, { 44227, 10, -4 }, { -19643, 10, -4 }, { -38744, 10, -4 } }, y { { 995, 10, -4 }, { 5928, 10, -4 }, { -14574, 10, -4 }, { -4911, 10, -4 }, { 14894, 10, -4 }, { -824, 10, -3 }, { 5744, 10, -4 }, { -2867, 10, -4 }, { 5414, 10, -4 }, { -2384, 10, -4 }, { 12318, 10, -4 }, { 11928, 10, -4 }, { -8938, 10, -4 }, { -9896, 10, -4 }, { 11278, 10, -4 }, { -1116, 10, -4 }, { 12303, 10, -4 }, { -13845, 10, -4 }, { 1463, 10, -3 } }, z { { -913, 10, -4 }, { -753, 10, -4 }, { 805, 10, -4 }, { 13954, 10, -4 }, { -69, 10, -3 }, { -12157, 10, -4 }, { 38, 10, -4 }, { 169, 10, -4 }, { -65, 10, -3 }, { 197, 10, -4 }, { 8805, 10, -4 }, { -9012, 10, -4 }, { 93, 10, -2 }, { -8248, 10, -4 }, { -9889, 10, -4 }, { -504, 10, -4 }, { 7824, 10, -4 }, { 1611, 10, -3 }, { -1718, 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 "0000010A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -284682, 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 { 30484, 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 { "12932764 1 18131349713359612410", "14325111 11 18410292502027911076", "14390081 3 18411979135300220753", "15775835 57 18272087175644495204", "18186145 218 17418096529280365688", "190213 19 17458061582274417352", "20645464 45 17603590690484378403", "23402539 116 16226314993887648207", "3248919 1 17894347782979789422", "5084963 1 17988917933140927009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 1803, 10, -1 }, { 641, 10, -2 }, { 112, 10, -2 }, { 86, 10, -2 }, { 464, 10, -2 }, { 2, 10, -2 }, { 7, 10, -2 }, { 13, 10, -1 }, { -17, 10, -2 }, { -48, 10, -2 }, { -4, 10, -2 }, { -66, 10, -2 }, { -17, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 322608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1169, 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, 32, 34, 20, 9, 21, 10, 33, 11, 15, 26, 31, 6, 28, 14, 4, 16, 30, 19, 7, 23, 17, 2, 13, 29, 8, 12, 27, 24, 5, 22, 25, 3, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1.51", "10 0.66", "18 0.5", "19 0.5", "2 -0.42", "3 -0.57", "4 -0.77", "5 -0.77", "6 -0.7", "7 0.06" } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 hydrophobe", "4 1 4 5 6 anion" } } }, count { heavy-atom 10, 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 } } }