PC-Compounds ::= { { id { id cid 23157948 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 7, 13, 15, 15, 5, 6, 10, 8, 16, 9, 17, 8, 9, 18, 19, 11, 20, 12, 21, 14, 22, 23, 24, 25, 15, 26 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 20, right 11, rtop 21, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 11, lbottom 22, right 14, rtop 26, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 50462, 10, -4 }, { -54816, 10, -4 }, { -61317, 10, -4 }, { 10336, 10, -4 }, { 14115, 10, -4 }, { 20042, 10, -4 }, { 37304, 10, -4 }, { 27599, 10, -4 }, { 33525, 10, -4 }, { -3723, 10, -4 }, { -14152, 10, -4 }, { -28004, 10, -4 }, { 59714, 10, -4 }, { -38242, 10, -4 }, { -52842, 10, -4 }, { 6941, 10, -4 }, { 17274, 10, -4 }, { 30492, 10, -4 }, { 40511, 10, -4 }, { -5762, 10, -4 }, { -12527, 10, -4 }, { -298, 10, -2 }, { 69727, 10, -4 }, { 5957, 10, -3 }, { 58249, 10, -4 }, { -36217, 10, -4 } }, y { { 7028, 10, -4 }, { -11348, 10, -4 }, { 9979, 10, -4 }, { -3459, 10, -4 }, { 9901, 10, -4 }, { -13294, 10, -4 }, { 3589, 10, -4 }, { 13426, 10, -4 }, { -977, 10, -3 }, { -7133, 10, -4 }, { 1256, 10, -4 }, { -2903, 10, -4 }, { -3604, 10, -4 }, { 5507, 10, -4 }, { 824, 10, -4 }, { 17873, 10, -4 }, { -23756, 10, -4 }, { 23842, 10, -4 }, { -17929, 10, -4 }, { -17592, 10, -4 }, { 11703, 10, -4 }, { -13359, 10, -4 }, { 828, 10, -4 }, { -10704, 10, -4 }, { -8519, 10, -4 }, { 15959, 10, -4 } }, z { { 498, 10, -4 }, { -2112, 10, -4 }, { 2789, 10, -4 }, { -1179, 10, -4 }, { -2521, 10, -4 }, { 727, 10, -4 }, { -52, 10, -4 }, { -1956, 10, -4 }, { 129, 10, -3 }, { -1768, 10, -4 }, { 25, 10, -3 }, { -531, 10, -4 }, { 2465, 10, -4 }, { 1489, 10, -4 }, { 61, 10, -3 }, { -4228, 10, -4 }, { 1806, 10, -4 }, { -3052, 10, -4 }, { 2796, 10, -4 }, { -4, 10, -1 }, { 2744, 10, -4 }, { -2881, 10, -4 }, { 2663, 10, -4 }, { -5877, 10, -4 }, { 12146, 10, -4 }, { 3831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01615CBC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 431884, 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 { 25427, 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 { "10354089 29 18409730660017796584", "11471102 20 18408886235214258686", "12107183 9 17619069434918196667", "12236239 1 18202563985968087246", "12714333 28 15195284231190558864", "13167372 99 18270122301633183681", "13167823 11 18412260653838735551", "13533116 47 14620523277336546766", "14123238 8 18335420170986472159", "14251764 18 18334571365738305120", "17834072 33 18341893025988214351", "17834076 25 18411136935110160210", "19489759 90 15791727499839146149", "200 152 18272369776335167123", "20279233 1 17603875493844654251", "20645477 70 18339361855769288446", "21267235 1 18410016499150888838", "212847 35 18411140264137537260", "23402539 116 18131626798943134693", "23402655 69 18342737412279406519", "23557571 272 13973693805823364171", "26918003 58 18186523215468276625", "300161 21 18342171155528240735", "351380 180 18334295370654703809", "3545911 37 18412265038393384367", "4072396 5 18409721847320119794", "4214541 1 18410293623299198943", "42630746 31 18272090470602258438", "42788 4 18410855468723371137", "5104073 3 18261671600984563040", "542803 24 17418095408172471609", "9999458 23 17530965817651356550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29109, 10, -2 }, { 1434, 10, -2 }, { 122, 10, -2 }, { 62, 10, -2 }, { 1125, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 87, 10, -2 }, { -117, 10, -2 }, { -35, 10, -2 }, { 3, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -32, 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 { 598997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1674, 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 "2010.05.05" }, value ivec { 2, 3, 4, 5, 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 -0.36", "10 -0.18", "11 -0.15", "12 -0.15", "13 0.28", "14 -0.4", "15 1.05", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "3 -0.9", "4 0.03", "5 -0.15", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }