PC-Compounds ::= { { id { id cid 68279883 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { f, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13 }, aid2 { 9, 5, 5, 6, 17, 18, 8, 7, 8, 9, 12, 10, 11, 11, 14, 15, 13, 16, 19, 20 }, order { single, single, double, single, single, single, single, single, double, double, single, 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, 18, 19, 20 }, conformers { { x { { -27862, 10, -4 }, { 30629, 10, -4 }, { 31904, 10, -4 }, { 5069, 10, -4 }, { 25434, 10, -4 }, { 1654, 10, -4 }, { -11722, 10, -4 }, { 117, 10, -2 }, { -15055, 10, -4 }, { 8367, 10, -4 }, { -501, 10, -3 }, { -22474, 10, -4 }, { -32634, 10, -4 }, { 16081, 10, -4 }, { -7607, 10, -4 }, { -21962, 10, -4 }, { -2102, 10, -4 }, { 14748, 10, -4 }, { -40091, 10, -4 }, { -33633, 10, -4 } }, y { { -14511, 10, -4 }, { 3486, 10, -4 }, { 1701, 10, -4 }, { 20612, 10, -4 }, { 1019, 10, -4 }, { 6894, 10, -4 }, { 2964, 10, -4 }, { -2688, 10, -4 }, { -10548, 10, -4 }, { -162, 10, -2 }, { -20131, 10, -4 }, { 12712, 10, -4 }, { 14689, 10, -4 }, { -23787, 10, -4 }, { -3065, 10, -3 }, { 19003, 10, -4 }, { 27692, 10, -4 }, { 23513, 10, -4 }, { 22308, 10, -4 }, { 8842, 10, -4 } }, z { { 1088, 10, -4 }, { -11789, 10, -4 }, { 10055, 10, -4 }, { 2169, 10, -4 }, { -656, 10, -4 }, { 1211, 10, -4 }, { 1632, 10, -4 }, { -157, 10, -4 }, { 687, 10, -4 }, { -1104, 10, -4 }, { -68, 10, -3 }, { 3078, 10, -4 }, { -5535, 10, -4 }, { -2179, 10, -4 }, { -1414, 10, -4 }, { 11936, 10, -4 }, { 2937, 10, -4 }, { 1856, 10, -4 }, { -3533, 10, -4 }, { -14616, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0411DE4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523722, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35602, 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 { "11206711 2 18410855507752714543", "12138202 97 18334009459103312143", "12423570 1 12175084140702311043", "12524768 44 18126574409727209719", "13380535 21 18267600030358835843", "13380535 76 18337946788641103123", "14325111 11 18410293588232630792", "14897335 6 18338507530902070119", "15775835 57 18186806863424320676", "16945 1 18339080517999156171", "193761 8 17979070810277192897", "20645476 183 17968392207440728790", "21040471 1 18411420574813841010", "22802520 49 17916322544968404414", "2334 1 18411422782517065683", "23402655 69 18197481949722079421", "23463225 33 18262233318345881146", "23552423 10 17613155582409938294", "23559900 14 18272378551718146756", "2748010 2 18340779134646777831", "369184 2 15123521331943908426", "5084963 1 17987525968668740067", "528886 8 18339637850077000921", "53812653 166 18343576330850566049", "6333449 129 18343017796118126561", "7364860 26 17983571901633437814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23856, 10, -2 }, { 453, 10, -2 }, { 202, 10, -2 }, { 77, 10, -2 }, { 5, 10, -1 }, { 46, 10, -2 }, { 6, 10, -2 }, { -151, 10, -2 }, { 39, 10, -2 }, { -82, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { -11, 10, -2 }, { 13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 503627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 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 { "20", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.3", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "19 0.15", "2 -0.52", "20 0.15", "3 -0.52", "4 -0.9", "5 0.91", "6 0.1", "7 0.03", "8 0.13", "9 0.19" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 13 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 6 7 8 9 10 11 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 } } }