PC-Compound ::= { id { id cid 6629 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 23, 4, 5, 6, 7, 8, 12, 13, 14, 15, 16, 17, 9, 18, 10, 19, 11, 20, 11, 21, 22 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 20297, 10, -4 }, { 16321, 10, -4 }, { 1387, 10, -3 }, { -938, 10, -4 }, { 20388, 10, -4 }, { 17857, 10, -4 }, { -8554, 10, -4 }, { -7174, 10, -4 }, { -22403, 10, -4 }, { -21025, 10, -4 }, { -28638, 10, -4 }, { 16953, 10, -4 }, { 31291, 10, -4 }, { 18248, 10, -4 }, { 28759, 10, -4 }, { 13623, 10, -4 }, { 14415, 10, -4 }, { -4079, 10, -4 }, { -1507, 10, -4 }, { -2834, 10, -3 }, { -25888, 10, -4 }, { -39424, 10, -4 }, { 25114, 10, -4 } }, y { { -9945, 10, -4 }, { -14359, 10, -4 }, { 2921, 10, -4 }, { 1516, 10, -4 }, { 119, 10, -2 }, { 8249, 10, -4 }, { 11905, 10, -4 }, { -10183, 10, -4 }, { 10593, 10, -4 }, { -11493, 10, -4 }, { -1104, 10, -4 }, { 9425, 10, -4 }, { 10702, 10, -4 }, { 2251, 10, -3 }, { 885, 10, -3 }, { 18171, 10, -4 }, { 1483, 10, -4 }, { 21212, 10, -4 }, { -18366, 10, -4 }, { 18694, 10, -4 }, { -20585, 10, -4 }, { -2119, 10, -4 }, { -13478, 10, -4 } }, z { { -818, 10, -4 }, { 12374, 10, -4 }, { -2343, 10, -4 }, { -1252, 10, -4 }, { 8483, 10, -4 }, { -16289, 10, -4 }, { 4103, 10, -4 }, { -559, 10, -3 }, { 5122, 10, -4 }, { -4572, 10, -4 }, { 784, 10, -4 }, { 18595, 10, -4 }, { 8454, 10, -4 }, { 678, 10, -3 }, { -17252, 10, -4 }, { -18192, 10, -4 }, { -24201, 10, -4 }, { 7438, 10, -4 }, { -9948, 10, -4 }, { 9257, 10, -4 }, { -7984, 10, -4 }, { 1561, 10, -4 }, { 1643, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000019E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 327187, 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 { 10148, 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 17703502298525024915", "12326174 3 16515682260519384864", "12423570 1 9212629379018620468", "12524768 44 17775009037126855717", "12932764 1 18412550911712070201", "15310529 11 17894920637233420397", "15775835 57 18412553093302346561", "16945 1 18268152144062134245", "18185500 45 18337388339517794615", "20645464 45 17346877853449424651", "20653091 64 18260550000387514258", "21040471 1 18129672876523011725", "21922407 69 17822585991713297765", "23235687 12 16660917897966947767", "23552423 10 18333452053594019135", "2748010 2 18131071575614844677", "29004967 10 17022618675994409085", "3248919 1 17603864541925806569", "369184 2 18343576352583780609", "5084963 1 18260552182130654261", "7364860 26 18202846539445851846", "8030462 33 18410014364050905039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 376, 10, -2 }, { 149, 10, -2 }, { 112, 10, -2 }, { 97, 10, -2 }, { 4, 10, -2 }, { -18, 10, -2 }, { -14, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { 26, 10, -2 }, { -8, 10, -1 }, { 3, 10, -2 }, { -41, 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 { 439714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 4, 6, 2, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.28", "10 -0.15", "11 -0.15", "18 0.15", "19 0.15", "2 -0.4", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "3 0.42", "4 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "2", "3 3 5 6 hydrophobe", "6 4 7 8 9 10 11 rings" } } }, 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 } }