PC-Compounds ::= { { id { id cid 97942 }, 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, 33, 34 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 33, 11, 4, 5, 8, 17, 6, 18, 19, 7, 20, 21, 9, 23, 24, 9, 25, 26, 10, 11, 22, 27, 28, 12, 13, 14, 29, 15, 30, 16, 31, 16, 32, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 11, below 22, parity any, type tetrahedral } }, 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, 33, 34 }, conformers { { x { { 127, 10, -3 }, { -142, 10, -3 }, { 12068, 10, -4 }, { 12902, 10, -4 }, { 25066, 10, -4 }, { 25118, 10, -4 }, { 37262, 10, -4 }, { 83, 10, -4 }, { 38008, 10, -4 }, { -13136, 10, -4 }, { -14, 10, -3 }, { -14787, 10, -4 }, { -23081, 10, -4 }, { -26905, 10, -4 }, { -35199, 10, -4 }, { -3711, 10, -3 }, { 1131, 10, -3 }, { 13492, 10, -4 }, { 4076, 10, -4 }, { 24887, 10, -4 }, { 26287, 10, -4 }, { 1463, 10, -4 }, { 25746, 10, -4 }, { 23966, 10, -4 }, { 36832, 10, -4 }, { 46386, 10, -4 }, { 46466, 10, -4 }, { 399, 10, -2 }, { -7292, 10, -4 }, { -21688, 10, -4 }, { -28427, 10, -4 }, { -43151, 10, -4 }, { 1132, 10, -4 }, { -46553, 10, -4 } }, y { { -30902, 10, -4 }, { -23871, 10, -4 }, { 579, 10, -4 }, { 14379, 10, -4 }, { -7301, 10, -4 }, { 22208, 10, -4 }, { 564, 10, -4 }, { -7262, 10, -4 }, { 14308, 10, -4 }, { -56, 10, -4 }, { -21265, 10, -4 }, { 75, 10, -2 }, { -1297, 10, -4 }, { 14104, 10, -4 }, { 5306, 10, -4 }, { 13007, 10, -4 }, { 1968, 10, -4 }, { 1319, 10, -3 }, { 20526, 10, -4 }, { -16801, 10, -4 }, { -9742, 10, -4 }, { -8371, 10, -4 }, { 31711, 10, -4 }, { 24663, 10, -4 }, { 1749, 10, -4 }, { -5081, 10, -4 }, { 19921, 10, -4 }, { 13112, 10, -4 }, { 8385, 10, -4 }, { -7289, 10, -4 }, { 2004, 10, -3 }, { 4444, 10, -4 }, { -39903, 10, -4 }, { 18132, 10, -4 } }, z { { 7593, 10, -4 }, { -13784, 10, -4 }, { -1221, 10, -4 }, { 5444, 10, -4 }, { 888, 10, -4 }, { 685, 10, -4 }, { -3862, 10, -4 }, { 4092, 10, -4 }, { 2717, 10, -4 }, { 1882, 10, -4 }, { -189, 10, -3 }, { -9548, 10, -4 }, { 1137, 10, -3 }, { -11576, 10, -4 }, { 9341, 10, -4 }, { -2132, 10, -4 }, { -1208, 10, -3 }, { 16344, 10, -4 }, { 3468, 10, -4 }, { -4567, 10, -4 }, { 1152, 10, -3 }, { 14953, 10, -4 }, { 6107, 10, -4 }, { -9944, 10, -4 }, { -14759, 10, -4 }, { -1626, 10, -4 }, { -141, 10, -3 }, { 13457, 10, -4 }, { -17316, 10, -4 }, { 20317, 10, -4 }, { -20544, 10, -4 }, { 16688, 10, -4 }, { 3697, 10, -4 }, { -372, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00017E9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 346209, 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 { 25431, 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 { "1 1 18337668616119644894", "10608611 8 18115585929290181005", "10922049 32 18411142441332229631", "11543360 7 15195278772398272312", "12119455 92 18335414664638094569", "12532896 13 18337385045494409678", "12592029 89 18336546023437925315", "12730499 353 18263082129017955317", "13380535 21 18266751370812359676", "13464514 151 17903354805867026117", "13583140 156 16878765214841807056", "15219456 202 18115029576443007787", "15309172 13 18410013242938035025", "15490181 7 18335692866818226594", "15775835 57 18410855473023710756", "16945 1 18264762169172054651", "1813 80 16839113264800324886", "18175812 5 18113341903308999805", "18186145 218 18272938210766860868", "18219364 16 18410019831439037825", "19049666 15 17754455651663022333", "20645477 56 18337389465290304248", "21069387 34 16200163084024643268", "21501502 16 18123185968641543164", "21524375 3 18412544340158893243", "21639500 275 18341321202463606365", "21731228 192 18409452521982846179", "22079108 93 17988930028312100065", "23402539 116 17846777395351155936", "23419403 2 17124011270405800415", "23557571 272 17096096779727747933", "23558518 356 18192988446855965494", "23559900 14 17096370535936266034", "238 59 18048563011764632501", "25 1 18342741784424348820", "2748010 2 18408892857652973888", "3060560 45 18342168912974999006", "633830 44 18059305270290401477", "69090 78 18339640152174138234", "7364860 26 18120370960791471891", "74978 22 18129097995303689328", "77492 1 17203324455954981953", "81228 2 17761761167383852803", "81539 233 18262236608174739839", "8272917 22 18056486054316274765" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 622, 10, -2 }, { 254, 10, -2 }, { 106, 10, -2 }, { 66, 10, -2 }, { 17, 10, -1 }, { 11, 10, -2 }, { -393, 10, -2 }, { -3, 10, -1 }, { 69, 10, -2 }, { 16, 10, -2 }, { -64, 10, -2 }, { 9, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 663638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 15, 12, 5, 14, 9, 11, 7, 8, 16, 10, 2, 3, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 -0.14", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "34 0.15", "8 0.2" } }, { 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 { 42, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 11 anion", "6 10 12 13 14 15 16 rings", "6 3 4 5 6 7 9 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }