PC-Compounds ::= { { id { id cid 5288834 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 21, 5, 22, 4, 6, 7, 5, 9, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 8, bottom 4, below 11, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -11236, 10, -4 }, { 15853, 10, -4 }, { -1145, 10, -3 }, { 2139, 10, -4 }, { 14508, 10, -4 }, { -13946, 10, -4 }, { -23094, 10, -4 }, { 27225, 10, -4 }, { 1764, 10, -4 }, { 3452, 10, -4 }, { 13701, 10, -4 }, { -13349, 10, -4 }, { -6871, 10, -4 }, { -23884, 10, -4 }, { -32595, 10, -4 }, { -23994, 10, -4 }, { -21726, 10, -4 }, { 36005, 10, -4 }, { 28738, 10, -4 }, { 26901, 10, -4 }, { -1975, 10, -3 }, { 23583, 10, -4 } }, y { { -12979, 10, -4 }, { -1268, 10, -3 }, { 725, 10, -4 }, { 7383, 10, -4 }, { 831, 10, -4 }, { 1087, 10, -4 }, { 7449, 10, -4 }, { 8184, 10, -4 }, { 17978, 10, -4 }, { 6989, 10, -4 }, { 911, 10, -4 }, { 11279, 10, -4 }, { -5265, 10, -4 }, { -2896, 10, -4 }, { 2456, 10, -4 }, { 18006, 10, -4 }, { 6819, 10, -4 }, { 3506, 10, -4 }, { 774, 10, -3 }, { 18681, 10, -4 }, { -16993, 10, -4 }, { -16455, 10, -4 } }, z { { -4242, 10, -4 }, { -1324, 10, -4 }, { -226, 10, -4 }, { -3425, 10, -4 }, { 2944, 10, -4 }, { 14895, 10, -4 }, { -7509, 10, -4 }, { -1113, 10, -4 }, { -592, 10, -4 }, { -14329, 10, -4 }, { 13857, 10, -4 }, { 18852, 10, -4 }, { 20326, 10, -4 }, { 17274, 10, -4 }, { -529, 10, -3 }, { -4749, 10, -4 }, { -18364, 10, -4 }, { 3474, 10, -4 }, { -11956, 10, -4 }, { 1964, 10, -4 }, { -1798, 10, -4 }, { 321, 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 "0050B38200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 160219, 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 { 25383, 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 { "12932741 1 17895204263719636438", "14390081 3 18408598184432076084", "20653085 51 18265332798743662317", "21040471 1 18411129225680819740", "24536 1 17346323691083493500", "29004967 10 18041008348948005856", "3248919 1 17489313001181153844", "369184 2 16370998628863017248", "5084963 1 18198907109379142804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1529, 10, -1 }, { 34, 10, -1 }, { 115, 10, -2 }, { 101, 10, -2 }, { 131, 10, -2 }, { 15, 10, -2 }, { -36, 10, -2 }, { -75, 10, -2 }, { 15, 10, -2 }, { 7, 10, -2 }, { 22, 10, -2 }, { -52, 10, -2 }, { 1, 10, -1 }, { 22, 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 { 277102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 997, 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, 3, 2, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "3 0.28", "5 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 { 2, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }