PC-Compound ::= { id { id cid 2808718 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { s, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 4, 6, 17, 18, 12, 7, 8, 9, 13, 10, 14, 11, 12, 11, 15, 16 }, order { double, double, single, single, single, single, triple, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 22638, 10, -4 }, { 31462, 10, -4 }, { 20821, 10, -4 }, { 28143, 10, -4 }, { -38374, 10, -4 }, { 6737, 10, -4 }, { -46, 10, -2 }, { 5376, 10, -4 }, { -173, 10, -2 }, { -7324, 10, -4 }, { -18662, 10, -4 }, { -28918, 10, -4 }, { -3641, 10, -4 }, { 14055, 10, -4 }, { -8384, 10, -4 }, { -28493, 10, -4 }, { 29148, 10, -4 }, { 23265, 10, -4 } }, y { { -4843, 10, -4 }, { 5149, 10, -4 }, { -17828, 10, -4 }, { -7588, 10, -4 }, { -15122, 10, -4 }, { 2345, 10, -4 }, { -5779, 10, -4 }, { 16221, 10, -4 }, { -28, 10, -4 }, { 21972, 10, -4 }, { 13848, 10, -4 }, { -8348, 10, -4 }, { -1661, 10, -3 }, { 22754, 10, -4 }, { 32776, 10, -4 }, { 18481, 10, -4 }, { -17467, 10, -4 }, { -2307, 10, -4 } }, z { { 1016, 10, -4 }, { 7011, 10, -4 }, { 745, 10, -3 }, { -15062, 10, -4 }, { -177, 10, -4 }, { 44, 10, -3 }, { 386, 10, -4 }, { 38, 10, -4 }, { -73, 10, -4 }, { -421, 10, -4 }, { -477, 10, -4 }, { -131, 10, -4 }, { 604, 10, -4 }, { -13, 10, -4 }, { -755, 10, -4 }, { -842, 10, -4 }, { -17761, 10, -4 }, { -22426, 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 "002ADB8E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 101623, 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 { 25388, 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 18340756096341702584", "11206711 2 18260548905255237069", "12032990 46 18411986887921885879", "12932764 1 18264216811462758520", "13296908 3 18343301444306136494", "14128692 85 18409739473159085645", "14252887 29 18201448029026956219", "161256 15 18340767142971421736", "16945 1 18114191851292722385", "20201158 50 18188204411559954867", "20281407 28 18409732863415199307", "20645477 70 18124592235661372495", "20715346 28 17917705769166319540", "20871998 184 18201714020756925573", "20871998 22 18342463659543176167", "21501925 9 18340197613507514969", "22802520 49 17914622652715424518", "23552423 10 18260835881863650420", "23559900 14 17623005695737845566", "2748010 2 18412252939650132549", "369184 2 18265889159969136840", "449060 23 18272377485606518599", "7364860 26 17984141732050510441", "8030462 33 18113908108805452906", "81228 2 18335989649290638329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2291, 10, -1 }, { 506, 10, -2 }, { 197, 10, -2 }, { 82, 10, -2 }, { 7, 10, -1 }, { 62, 10, -2 }, { 18, 10, -2 }, { -271, 10, -2 }, { 14, 10, -2 }, { 64, 10, -2 }, { -9, 10, -2 }, { -61, 10, -2 }, { -15, 10, -2 }, { 11, 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 { 465233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 133, 10, 0 } } } } }, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "18", "1 1.45", "10 -0.15", "11 -0.15", "12 0.48", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.42", "18 0.42", "2 -0.65", "3 -0.65", "4 -0.98", "5 -0.56", "6 -0.01", "7 -0.15", "8 -0.15", "9 0.07" } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 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 } }