PC-Compounds ::= { { id { id cid 65434750 }, 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, 30, 31, 32 }, element { f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20 }, aid2 { 12, 19, 10, 20, 9, 8, 9, 21, 11, 28, 29, 9, 10, 12, 11, 13, 14, 15, 16, 17, 22, 18, 23, 19, 24, 18, 25, 19, 26, 27, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, double, single, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -10301, 10, -4 }, { 59007, 10, -4 }, { -28803, 10, -4 }, { -4694, 10, -4 }, { 4775, 10, -4 }, { 23899, 10, -4 }, { -19171, 10, -4 }, { 18665, 10, -4 }, { -5855, 10, -4 }, { -30203, 10, -4 }, { 28012, 10, -4 }, { -20825, 10, -4 }, { 22947, 10, -4 }, { -42891, 10, -4 }, { 41639, 10, -4 }, { -33513, 10, -4 }, { 36574, 10, -4 }, { -44546, 10, -4 }, { 4592, 10, -3 }, { -40634, 10, -4 }, { 2378, 10, -4 }, { 1641, 10, -3 }, { -51918, 10, -4 }, { 49033, 10, -4 }, { -34799, 10, -4 }, { 39926, 10, -4 }, { -5442, 10, -3 }, { 30898, 10, -4 }, { 14169, 10, -4 }, { -37667, 10, -4 }, { -45079, 10, -4 }, { -47796, 10, -4 } }, y { { -22524, 10, -4 }, { 7874, 10, -4 }, { 20437, 10, -4 }, { 16451, 10, -4 }, { -3631, 10, -4 }, { -23504, 10, -4 }, { -1002, 10, -4 }, { -87, 10, -3 }, { 4794, 10, -4 }, { 7011, 10, -4 }, { -10592, 10, -4 }, { -14721, 10, -4 }, { 11808, 10, -4 }, { 1307, 10, -4 }, { -7636, 10, -4 }, { -20426, 10, -4 }, { 14765, 10, -4 }, { -12411, 10, -4 }, { 5043, 10, -4 }, { 27826, 10, -4 }, { -12914, 10, -4 }, { 19916, 10, -4 }, { 6879, 10, -4 }, { -15114, 10, -4 }, { -31105, 10, -4 }, { 24635, 10, -4 }, { -16866, 10, -4 }, { -3036, 10, -3 }, { -26151, 10, -4 }, { 383, 10, -2 }, { 24697, 10, -4 }, { 27487, 10, -4 } }, z { { -6312, 10, -4 }, { -571, 10, -4 }, { 3266, 10, -4 }, { -6751, 10, -4 }, { 844, 10, -4 }, { 8109, 10, -4 }, { -1555, 10, -4 }, { 54, 10, -3 }, { -2666, 10, -4 }, { 1386, 10, -4 }, { 4106, 10, -4 }, { -3466, 10, -4 }, { -3401, 10, -4 }, { 2416, 10, -4 }, { 3732, 10, -4 }, { -2436, 10, -4 }, { -3771, 10, -4 }, { 503, 10, -4 }, { -205, 10, -4 }, { 6232, 10, -4 }, { 4154, 10, -4 }, { -6255, 10, -4 }, { 4665, 10, -4 }, { 6479, 10, -4 }, { -3927, 10, -4 }, { -6824, 10, -4 }, { 13, 10, -2 }, { 10642, 10, -4 }, { 8361, 10, -4 }, { 7422, 10, -4 }, { 15742, 10, -4 }, { -2049, 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 "03E6747E00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802464, 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 { 35533, 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 17908984654011489239", "10616163 171 18411702118505188959", "11315181 36 18334575776195289076", "12107183 9 17905324022586218314", "12173636 292 18342731919037301549", "12236239 1 18187081771348361486", "12251169 10 18410855468739228021", "12390115 104 18059029276198401953", "13140716 1 18192998115022417315", "13167823 11 18409448094045754106", "14445660 50 18410013204209417808", "15042514 8 18196938983977497727", "15196674 1 18409729534794621130", "15442244 35 18337389327302354378", "15536298 74 18411419505688906590", "17492 89 18410012100561929387", "17804303 29 18272652398068126265", "1813 80 17022911116107023150", "19050596 39 18407757045299196346", "19422 9 18335139790925748131", "200 152 18409726300357069698", "20281475 54 18335976498047653546", "20510252 161 18202289091387721977", "21033648 29 15482385365840134954", "21065198 48 18408319960671482706", "21267235 1 18336836376175398294", "21421861 104 17824255995763437290", "21673915 165 18407758153411438018", "2297311 6 18130801091121840933", "23402539 116 18272365412949042629", "23402655 69 18409167697480296668", "23557571 272 18201727262315451588", "23559900 14 18270390706728980937", "34934 24 18260542286362551865", "350125 39 18412265047642994401", "3545911 37 18409730672628450364", "4214541 1 18411419496719170308", "474 4 17749675207149646468", "5104073 3 18335978692992129504", "573450 72 18409722950271964665", "7097593 13 18045492024127521634", "77779 3 18411138030590551794", "9709674 26 18409454686736670610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37534, 10, -2 }, { 1076, 10, -2 }, { 249, 10, -2 }, { 72, 10, -2 }, { 612, 10, -2 }, { 23, 10, -2 }, { 2, 10, -2 }, { 174, 10, -2 }, { 93, 10, -2 }, { -215, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -114, 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 { 813815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 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 { 5, 1, 18, 26, 28, 31, 24, 13, 32, 2, 23, 22, 27, 30, 20, 19, 16, 6, 3, 29, 9, 4, 15, 7, 10, 8, 12, 25, 17, 21, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.08", "11 0.1", "12 0.19", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.36", "4 -0.57", "5 -0.55", "6 -0.9", "7 0.09", "8 0.12", "9 0.54" } }, { 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 donor", "1 6 cation", "1 6 donor", "6 7 10 12 14 16 18 rings", "6 8 11 13 15 17 19 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 2 } } }