PC-Compounds ::= { { id { id cid 777110 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13 }, aid2 { 6, 13, 5, 12, 7, 19, 20, 5, 6, 10, 7, 8, 9, 9, 14, 15, 11, 16, 12, 17, 18, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, 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 { { -23925, 10, -4 }, { 22796, 10, -4 }, { 15715, 10, -4 }, { -4, 10, -2 }, { 9737, 10, -4 }, { -13935, 10, -4 }, { 59, 10, -2 }, { -17487, 10, -4 }, { -7555, 10, -4 }, { 3456, 10, -4 }, { 16905, 10, -4 }, { 26097, 10, -4 }, { -37305, 10, -4 }, { -27674, 10, -4 }, { -10375, 10, -4 }, { -3921, 10, -4 }, { 20066, 10, -4 }, { 36751, 10, -4 }, { 12918, 10, -4 }, { 25523, 10, -4 }, { -43911, 10, -4 }, { -39573, 10, -4 }, { -39572, 10, -4 } }, y { { -11509, 10, -4 }, { 543, 10, -4 }, { 27436, 10, -4 }, { -5989, 10, -4 }, { 3822, 10, -4 }, { -2207, 10, -4 }, { 17203, 10, -4 }, { 1125, 10, -3 }, { 20965, 10, -4 }, { -19461, 10, -4 }, { -2287, 10, -3 }, { -12575, 10, -4 }, { -6607, 10, -4 }, { 14953, 10, -4 }, { 31466, 10, -4 }, { -2745, 10, -3 }, { -33235, 10, -4 }, { -14634, 10, -4 }, { 37154, 10, -4 }, { 24966, 10, -4 }, { -15344, 10, -4 }, { -97, 10, -3 }, { -973, 10, -4 } }, z { { -2, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 17, 10, -4 }, { 12, 10, -4 }, { -1, 10, -4 }, { -9116, 10, -4 }, { 9118, 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 "000BDB9600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 595248, 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 { 30477, 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 { "10967382 1 18338799051532875559", "11206711 2 18336270041666123575", "11471102 20 18410006654916989519", "12382932 28 18124026828353135394", "13140716 1 18122341547537023410", "13380535 76 17906446984872527904", "14251717 144 18267858561857725735", "161256 15 18410008857781732981", "16945 1 18410856581172765255", "17990270 104 18409728439366873251", "193761 8 18338797818962177317", "20645477 70 18337664343482104567", "20871998 184 17913482450435818823", "20871998 22 18270688545383363679", "21501502 16 18266182733784057849", "22802520 49 17554334613827803422", "2334 1 17762338419504581474", "23388829 49 18342446071520197735", "23402539 116 17621298161972596485", "23552423 10 18117004286262464422", "23559900 14 16182417726578699582", "241688 4 18193838132867392616", "2748010 2 18268142055052100182", "54173680 148 17761775065845645210", "7364860 26 18341613766935157408", "81228 2 17907296555083809913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2517, 10, -1 }, { 393, 10, -2 }, { 277, 10, -2 }, { 6, 10, -1 }, { 193, 10, -2 }, { 126, 10, -2 }, { 0, 10, 0 }, { -203, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 550797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1371, 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 { 3, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.16", "13 0.28", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.62", "20 0.4", "3 -0.9", "5 0.31", "6 0.08", "7 0.1", "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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 2 4 5 10 11 12 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 13, 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 } } }