PC-Compounds ::= { { id { id cid 70438702 }, 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 }, element { f, f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19 }, aid2 { 19, 19, 9, 19, 18, 28, 18, 8, 17, 8, 9, 11, 10, 12, 14, 18, 13, 20, 15, 21, 15, 22, 16, 23, 24, 17, 25, 26, 27 }, order { single, single, single, single, single, single, double, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, 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, 24, 25, 26, 27, 28 }, conformers { { x { { -18385, 10, -4 }, { -34131, 10, -4 }, { -13745, 10, -4 }, { 25457, 10, -4 }, { 3112, 10, -4 }, { 13851, 10, -4 }, { -2264, 10, -4 }, { 10554, 10, -4 }, { -13972, 10, -4 }, { 1853, 10, -3 }, { -28, 10, -2 }, { -26215, 10, -4 }, { -15044, 10, -4 }, { 30671, 10, -4 }, { -26752, 10, -4 }, { 34412, 10, -4 }, { 25726, 10, -4 }, { 14696, 10, -4 }, { -237, 10, -2 }, { 6228, 10, -4 }, { -35614, 10, -4 }, { -15464, 10, -4 }, { 37366, 10, -4 }, { -3629, 10, -3 }, { 43815, 10, -4 }, { 28173, 10, -4 }, { -27118, 10, -4 }, { 22782, 10, -4 } }, y { { 30911, 10, -4 }, { 21358, 10, -4 }, { 11586, 10, -4 }, { -2232, 10, -4 }, { -841, 10, -4 }, { -1642, 10, -4 }, { -9537, 10, -4 }, { -312, 10, -3 }, { -2008, 10, -4 }, { 1036, 10, -4 }, { -23428, 10, -4 }, { -837, 10, -3 }, { -2979, 10, -3 }, { 7101, 10, -4 }, { -22262, 10, -4 }, { 88, 10, -2 }, { 4296, 10, -4 }, { -708, 10, -4 }, { 1885, 10, -3 }, { -29453, 10, -4 }, { -2955, 10, -4 }, { -40607, 10, -4 }, { 10716, 10, -4 }, { -27228, 10, -4 }, { 13527, 10, -4 }, { 5391, 10, -4 }, { 14109, 10, -4 }, { -34, 10, -2 } }, z { { 6057, 10, -4 }, { -5505, 10, -4 }, { -4303, 10, -4 }, { 26426, 10, -4 }, { 22498, 10, -4 }, { -19268, 10, -4 }, { -4118, 10, -4 }, { -6241, 10, -4 }, { -3218, 10, -4 }, { 43, 10, -2 }, { -2973, 10, -4 }, { -1172, 10, -4 }, { -926, 10, -4 }, { 1275, 10, -4 }, { -26, 10, -4 }, { -12008, 10, -4 }, { -21819, 10, -4 }, { 1824, 10, -3 }, { 2782, 10, -4 }, { -3654, 10, -4 }, { -709, 10, -4 }, { -49, 10, -4 }, { 9033, 10, -4 }, { 1499, 10, -4 }, { -14605, 10, -4 }, { -32332, 10, -4 }, { 12051, 10, -4 }, { 35791, 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 "0432CF2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669761, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17839498555218520625", "11640471 11 17821729437684908293", "12491281 212 18187379748000919228", "12716301 132 18343014497578111691", "13009979 54 17969478554967655218", "13294875 104 17697029236964036360", "13538477 17 18115293592061415391", "13583140 156 17773007917965089690", "13764800 53 18411146809699130473", "13898156 1 17968363632780520270", "13965767 371 17897163516020880252", "14787075 74 16887236067101479530", "14817 1 18054194839033780882", "15375462 175 18339361967295759827", "15534591 1 17895495694583598188", "16752209 62 18335973251326846959", "16945 1 18341047535653232254", "17357990 137 18114463344955438636", "18721546 61 18043557038433951892", "19049666 15 17846225431755168918", "20510252 161 18341059609048628063", "20600515 1 17981580948405507803", "22112679 90 17968084344121310108", "22802520 49 17845669070223512100", "228727 97 17678459885788494414", "23236772 104 17677054662662243063", "23352939 185 17410248369578714076", "23419403 2 17060065890590102032", "23526113 38 17346043268600617390", "23557571 272 18199476635006797692", "23559900 14 18058182626986920590", "23598291 2 17677038041418577490", "23598294 1 18335987553356725147", "25610 171 18198890586492249147", "2748010 2 17203321273421080728", "3286 77 16271097079704590279", "350125 39 18194137217648165399", "621550 5 17342131373590575942", "6442390 28 18127998342226407227", "68419 9 18113612408722997634", "6992083 37 17753020853270723234", "77492 1 17676759985045995166", "81228 2 18271250529448924775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35387, 10, -2 }, { 503, 10, -2 }, { 264, 10, -2 }, { 189, 10, -2 }, { 118, 10, -2 }, { 102, 10, -2 }, { 92, 10, -2 }, { 83, 10, -2 }, { -99, 10, -2 }, { -365, 10, -2 }, { -4, 10, -2 }, { 212, 10, -2 }, { -6, 10, -2 }, { -23, 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 { 772039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1926, 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, 28, 16, 31, 39, 43, 21, 34, 27, 17, 41, 23, 22, 9, 36, 29, 8, 25, 15, 38, 10, 40, 42, 37, 6, 5, 11, 19, 35, 33, 32, 14, 12, 20, 18, 30, 26, 24, 13, 4, 2, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.34", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.63", "19 0.96", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "28 0.5", "3 -0.36", "4 -0.65", "5 -0.57", "6 -0.62", "8 0.31", "9 0.08" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 18 anion", "6 6 8 10 14 16 17 rings", "6 7 9 11 12 13 15 rings" } } }, count { heavy-atom 19, 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 } } }