PC-Compounds ::= { { id { id cid 54703200 }, 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 }, element { s, f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 14, 14, 15, 16, 18, 19, 20, 20, 20 }, aid2 { 12, 13, 17, 17, 17, 16, 27, 18, 10, 18, 22, 13, 15, 10, 11, 13, 12, 14, 17, 16, 15, 21, 20, 19, 19, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, 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, 24, 25, 26, 27 }, conformers { { x { { -6328, 10, -4 }, { 27803, 10, -4 }, { 899, 10, -3 }, { 8977, 10, -4 }, { -36882, 10, -4 }, { -35144, 10, -4 }, { -15218, 10, -4 }, { 20049, 10, -4 }, { 5332, 10, -4 }, { -875, 10, -3 }, { 16547, 10, -4 }, { -16264, 10, -4 }, { 7906, 10, -4 }, { 29274, 10, -4 }, { 30356, 10, -4 }, { -30444, 10, -4 }, { 1557, 10, -3 }, { -2906, 10, -3 }, { -36726, 10, -4 }, { 44013, 10, -4 }, { 38218, 10, -4 }, { -9623, 10, -4 }, { -4755, 10, -3 }, { 49526, 10, -4 }, { 43458, 10, -4 }, { 49589, 10, -4 }, { -46464, 10, -4 } }, y { { 26044, 10, -4 }, { -26551, 10, -4 }, { -25537, 10, -4 }, { -25551, 10, -4 }, { 24307, 10, -4 }, { -23303, 10, -4 }, { -11692, 10, -4 }, { 22516, 10, -4 }, { 2945, 10, -4 }, { 607, 10, -4 }, { -5609, 10, -4 }, { 12185, 10, -4 }, { 16624, 10, -4 }, { 11, 10, -4 }, { 13801, 10, -4 }, { 12175, 10, -4 }, { -20542, 10, -4 }, { -12615, 10, -4 }, { 304, 10, -4 }, { 19883, 10, -4 }, { -6141, 10, -4 }, { -20148, 10, -4 }, { -408, 10, -4 }, { 16809, 10, -4 }, { 3082, 10, -3 }, { 16777, 10, -4 }, { 22616, 10, -4 } }, z { { 28, 10, -4 }, { 8, 10, -4 }, { 10861, 10, -4 }, { -10826, 10, -4 }, { 0, 10, 0 }, { -29, 10, -4 }, { -6, 10, -4 }, { 9, 10, -4 }, { 1, 10, -3 }, { 6, 10, -4 }, { -1, 10, -4 }, { 9, 10, -4 }, { 15, 10, -4 }, { -13, 10, -4 }, { -1, 10, -3 }, { 0, 10, 0 }, { 11, 10, -4 }, { -13, 10, -4 }, { -11, 10, -4 }, { -47, 10, -4 }, { -26, 10, -4 }, { -11, 10, -4 }, { -2, 10, -3 }, { -8991, 10, -4 }, { -24, 10, -4 }, { 8848, 10, -4 }, { -8, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B46000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 403286, 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 { 35666, 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 { "10411042 1 16897365915664410210", "10608611 8 18410009905869927653", "10616163 171 18411420643728366685", "10967382 1 18410575101885243557", "1100329 8 18120935010166830995", "11578080 2 16952519196660376494", "11680986 33 18338519633908959161", "12382932 28 18411980239243842617", "12553582 1 17833265324731658314", "12839892 36 18338216246504860098", "13140716 1 18337395920404260099", "13380535 21 18410862035950211625", "13380535 76 18335701684449148520", "14178342 30 18410846676994427593", "14223421 5 18410012104776859301", "14787075 74 17770779323105836872", "14790565 3 18122073257989364805", "15042514 8 17833269001677201562", "15196674 1 18410574015580452928", "15442244 35 18195528095245667649", "15536298 74 18342458110508694180", "16945 1 18338798888324488576", "193761 8 18338517417674276804", "19591789 44 18267867366361093972", "20028762 73 17480868949048410574", "20510252 161 18127696134710017880", "20645477 70 18339918204478769125", "20739085 24 17761524420571986153", "20905425 154 18413111645214297806", "21267235 1 18338244850427842691", "21421861 104 18042400227420776728", "21501502 16 18411415081772072573", "21650355 55 17109578793433418090", "221490 88 18409739443236992642", "23184049 29 18193837041903527047", "2334 1 18410855507388671781", "23366157 5 18113621136618717530", "23402539 116 18198336458755250788", "23463225 33 18410572855585699276", "23558518 356 18261399953246381355", "23559900 14 18269550542780465522", "2748010 2 18338800129628007516", "2871803 45 18338793545770054119", "3312278 4 18413392050887011657", "335352 9 18122624955180361013", "34934 24 18412258441745656429", "43471831 8 18336542811134469562", "4409770 3 13226892795783483573", "474229 33 18194118744893325512", "5104073 3 18410573985167581680", "58051976 378 18339922726710125085", "6138700 20 18338805516598288670", "7364860 26 18341049601854040508", "74978 22 18266741281744166865", "7832392 63 18339360756199079593", "81228 2 17263005749457804298", "9709674 26 18340488863777362167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37192, 10, -2 }, { 655, 10, -2 }, { 342, 10, -2 }, { 67, 10, -2 }, { 47, 10, -2 }, { 109, 10, -2 }, { 0, 10, 0 }, { -156, 10, -2 }, { -1, 10, -2 }, { -46, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 18, 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 { 822023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 203, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.06", "11 -0.14", "12 -0.01", "13 0.3", "14 -0.15", "15 0.17", "16 0.12", "17 1.16", "18 0.62", "19 -0.14", "2 -0.34", "20 0.14", "21 0.15", "22 0.37", "23 0.15", "27 0.45", "3 -0.34", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.49", "8 -0.57" } }, { 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 { "7", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 1 9 10 12 13 rings", "6 7 10 12 16 18 19 rings", "6 8 9 11 13 14 15 rings" } } }, count { heavy-atom 20, 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 44 } } }