PC-Compound ::= { id { id cid 12674617 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11 }, aid2 { 12, 17, 12, 6, 7, 9, 6, 8, 10, 11, 10, 8, 13, 12, 11, 14, 15, 16 }, order { single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -3206, 10, -3 }, { -34898, 10, -4 }, { 7845, 10, -4 }, { -5085, 10, -4 }, { 31105, 10, -4 }, { 722, 10, -3 }, { -5015, 10, -4 }, { -12794, 10, -4 }, { 20153, 10, -4 }, { 19448, 10, -4 }, { 31184, 10, -4 }, { -27103, 10, -4 }, { -7432, 10, -4 }, { 20433, 10, -4 }, { 18956, 10, -4 }, { 41014, 10, -4 }, { -41871, 10, -4 } }, y { { 1245, 10, -3 }, { -10009, 10, -4 }, { -755, 10, -3 }, { 1066, 10, -3 }, { 7796, 10, -4 }, { 6154, 10, -4 }, { -12152, 10, -4 }, { -749, 10, -4 }, { -13845, 10, -4 }, { 13686, 10, -4 }, { -6107, 10, -4 }, { -336, 10, -4 }, { -22695, 10, -4 }, { -24665, 10, -4 }, { 24691, 10, -4 }, { -10693, 10, -4 }, { 12525, 10, -4 } }, z { { 5, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { 9, 10, -4 }, { 7, 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 "00C1663900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 231425, 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 { 357, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18409168822176087831", "10608611 8 18409444795426689093", "11471102 20 18410288094969530861", "12032990 46 18410581686028111694", "12932764 1 17417805184125839273", "13380535 76 18337107972938402738", "14144814 61 18411418410155442777", "14325111 11 18410573993847004193", "16945 1 18410574002595064422", "17844478 74 18040721359380947645", "18186145 218 18334576802396742591", "193761 8 17474106978300986240", "20201158 50 18408886222050100298", "20645477 70 18411413978192863815", "20871998 22 18054228726890631982", "21501925 9 18337941350922349778", "23402655 69 18268977714692810549", "23463225 33 18408884010263028206", "23552423 10 18334014986251507166", "2748010 2 18409728422081437653", "3248919 1 17240771704493636075", "528886 8 18411414042416445290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22027, 10, -2 }, { 537, 10, -2 }, { 147, 10, -2 }, { 58, 10, -2 }, { 199, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 484065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1195, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.65", "10 0.47", "11 0.02", "12 0.81", "13 0.15", "14 0.15", "15 0.06", "16 0.15", "17 0.5", "2 -0.57", "3 0.33", "4 -0.57", "5 -0.62", "6 0.1", "7 -0.3", "8 0.14", "9 -0.18" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "3 1 2 12 anion", "3 3 4 6 cation", "5 3 4 6 7 8 rings", "6 3 5 6 9 10 11 rings" } } }, count { heavy-atom 12, 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 } }