PC-Compounds ::= { { id { id cid 9577995 }, 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, 24, 25, 26, 27, 28, 29 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 14 }, aid2 { 3, 14, 9, 10, 11, 12, 13, 6, 7, 8, 15, 9, 12, 16, 10, 17, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26, 13, 27, 28, 29 }, order { single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, planar { left 3, ltop -1, lbottom 1, right 12, rtop 13, rbottom 6, parity opposite, type planar } }, 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, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 3001, 10, -3 }, { -23465, 10, -4 }, { 16264, 10, -4 }, { 27806, 10, -4 }, { -11444, 10, -4 }, { -3818, 10, -4 }, { -13067, 10, -4 }, { -25576, 10, -4 }, { -10625, 10, -4 }, { -20607, 10, -4 }, { -31997, 10, -4 }, { 10648, 10, -4 }, { 20155, 10, -4 }, { 35717, 10, -4 }, { -6452, 10, -4 }, { -4251, 10, -4 }, { -3321, 10, -4 }, { -18681, 10, -4 }, { -31705, 10, -4 }, { -25116, 10, -4 }, { -12612, 10, -4 }, { -4288, 10, -4 }, { -1475, 10, -3 }, { -29985, 10, -4 }, { -41811, 10, -4 }, { -33982, 10, -4 }, { 31267, 10, -4 }, { 46444, 10, -4 }, { 34263, 10, -4 } }, y { { -6899, 10, -4 }, { -8836, 10, -4 }, { -8343, 10, -4 }, { 22529, 10, -4 }, { 7858, 10, -4 }, { 6354, 10, -4 }, { -5965, 10, -4 }, { 12804, 10, -4 }, { -4461, 10, -4 }, { -15353, 10, -4 }, { 3019, 10, -4 }, { 3251, 10, -4 }, { 13903, 10, -4 }, { -19861, 10, -4 }, { 14816, 10, -4 }, { 15916, 10, -4 }, { -10223, 10, -4 }, { -4975, 10, -4 }, { 13485, 10, -4 }, { 22848, 10, -4 }, { -374, 10, -4 }, { -13229, 10, -4 }, { -24483, 10, -4 }, { -18681, 10, -4 }, { -18, 10, -3 }, { 8126, 10, -4 }, { -25387, 10, -4 }, { -18801, 10, -4 }, { -25341, 10, -4 } }, z { { 71, 10, -3 }, { -7571, 10, -4 }, { -1613, 10, -4 }, { 402, 10, -4 }, { 8357, 10, -4 }, { -4948, 10, -4 }, { 1494, 10, -3 }, { 4825, 10, -4 }, { -13535, 10, -4 }, { 5391, 10, -4 }, { -5164, 10, -4 }, { -2533, 10, -4 }, { -904, 10, -4 }, { 1643, 10, -4 }, { 15186, 10, -4 }, { -10349, 10, -4 }, { 17551, 10, -4 }, { 24311, 10, -4 }, { 13893, 10, -4 }, { 453, 10, -4 }, { -23531, 10, -4 }, { -15311, 10, -4 }, { 3742, 10, -4 }, { 10014, 10, -4 }, { -1447, 10, -4 }, { -14671, 10, -4 }, { 9976, 10, -4 }, { 3462, 10, -4 }, { -7719, 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 "0092260B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 40027, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12423570 1 11493847008847183349", "12932764 1 18270135606982651108", "13024252 1 16660653908107989263", "15219456 202 18188209909033470112", "15310529 11 18270963565240096853", "15775835 57 17988370384898375401", "16945 1 18198072386822207133", "17841504 4 18410858754795365352", "18186145 218 17894899712194939493", "18511873 20 18268712705823913009", "18619055 16 18272364308541229381", "20201158 50 18261673675469960786", "20645464 45 17385997424941197593", "20653085 51 18334290934085531237", "21501502 16 18341897402343792937", "21524375 3 18055360132961450489", "23402539 116 17987507118769720237", "23419403 2 15945966191845398023", "23559900 14 18411410726696398568", "2748010 2 18041006192710951394", "3248919 1 17750233762924295012", "369184 2 18411423942395164241", "5084963 1 16343156739642574869", "7364860 26 18342455963362766688", "74978 22 18409170999898697130", "8030462 33 18339933708983835340", "81228 2 17762629387044701720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2673, 10, -1 }, { 534, 10, -2 }, { 189, 10, -2 }, { 108, 10, -2 }, { 305, 10, -2 }, { 18, 10, -2 }, { 5, 10, -2 }, { -91, 10, -2 }, { 2, 10, -2 }, { 147, 10, -2 }, { 21, 10, -2 }, { -65, 10, -2 }, { -16, 10, -2 }, { -12, 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 { 552472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1462, 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 "2010.07.16" }, value ivec { 1, 9, 8, 5, 2, 3, 4, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.22", "10 0.27", "11 0.27", "12 0.49", "13 0.45", "14 0.28", "2 -0.81", "3 -0.51", "4 -0.56", "6 0.06", "9 0.27" } }, { 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 { 32, 10, -1 } }, { 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 { "4", "1 2 cation", "1 3 acceptor", "1 4 acceptor", "8 2 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }