PC-Compounds ::= { { id { id cid 39220800 }, 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 }, element { n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 6, 7, 8, 4, 20, 21, 10, 12, 5, 6, 13, 7, 14, 15, 16, 17, 18, 19, 9, 10, 11, 22, 23, 12, 24, 25 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 13, parity clockwise, 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 }, conformers { { x { { -5855, 10, -4 }, { -40038, 10, -4 }, { 27237, 10, -4 }, { -2863, 10, -3 }, { -27379, 10, -4 }, { -15192, 10, -4 }, { -12876, 10, -4 }, { 7865, 10, -4 }, { 16125, 10, -4 }, { 13863, 10, -4 }, { 29935, 10, -4 }, { 34945, 10, -4 }, { -29409, 10, -4 }, { -28886, 10, -4 }, { -34496, 10, -4 }, { -15349, 10, -4 }, { -1273, 10, -3 }, { -12049, 10, -4 }, { -9217, 10, -4 }, { -40311, 10, -4 }, { -48671, 10, -4 }, { 12202, 10, -4 }, { 8183, 10, -4 }, { 36571, 10, -4 }, { 45643, 10, -4 } }, y { { -1986, 10, -4 }, { 10316, 10, -4 }, { 13776, 10, -4 }, { 2832, 10, -4 }, { -11098, 10, -4 }, { 9278, 10, -4 }, { -14807, 10, -4 }, { -681, 10, -4 }, { -11864, 10, -4 }, { 11805, 10, -4 }, { -10243, 10, -4 }, { 2671, 10, -4 }, { 1911, 10, -4 }, { -10759, 10, -4 }, { -18271, 10, -4 }, { 13738, 10, -4 }, { 17011, 10, -4 }, { -19296, 10, -4 }, { -21882, 10, -4 }, { 19504, 10, -4 }, { 5578, 10, -4 }, { -21981, 10, -4 }, { 21044, 10, -4 }, { -18812, 10, -4 }, { 4475, 10, -4 } }, z { { 224, 10, -4 }, { -1411, 10, -4 }, { -431, 10, -4 }, { 3571, 10, -4 }, { -2514, 10, -4 }, { -13, 10, -4 }, { 575, 10, -4 }, { 88, 10, -4 }, { 284, 10, -4 }, { -265, 10, -4 }, { 123, 10, -4 }, { -232, 10, -4 }, { 14485, 10, -4 }, { -13383, 10, -4 }, { 1684, 10, -4 }, { -10032, 10, -4 }, { 735, 10, -3 }, { 10539, 10, -4 }, { -6941, 10, -4 }, { 2986, 10, -4 }, { 1208, 10, -4 }, { 632, 10, -4 }, { -515, 10, -4 }, { 287, 10, -4 }, { -366, 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 "0256764000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 336005, 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 { 30446, 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 { "10130415 120 18411978027441056928", "10608611 8 18410571820514691017", "11062470 55 17988923353368510043", "11471102 20 18410571760511450700", "12932764 1 17458052759773437322", "13380535 76 18412544301504440967", "13571099 22 18202004283194674982", "14144814 61 18411138034627101866", "14325111 11 18410856585435980113", "14897335 6 18412821399919597727", "15442244 35 18195810661249449658", "15775835 57 18408326583415945021", "16945 1 18339645542432058130", "17844478 74 17822298963502219901", "18186145 218 18408321060193549511", "200 152 17988634216576409911", "20201158 50 18341614789195467590", "20528008 55 18412258437260707037", "20645477 70 18341048514916546335", "20871998 184 18129668646102057975", "20871998 22 18053100623749975454", "21501502 16 18410853308391913462", "23402539 116 18059565859410740613", "23402655 69 18341889667297623173", "23463225 33 18409729539015663974", "23552423 10 18334294318029039574", "23559900 14 18273211981157701130", "2748010 2 18338802328640570646", "3248919 1 17604430815883312562", "5104073 3 18410574006642171338", "528886 8 18411415120421568610", "57096353 35 18268147750025669910", "69090 78 18413384328825619511", "7364860 26 18270680866419675150", "93112 12 18412263938865828535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23201, 10, -2 }, { 627, 10, -2 }, { 153, 10, -2 }, { 61, 10, -2 }, { 119, 10, -2 }, { 1, 10, -1 }, { 1, 10, -2 }, { -89, 10, -2 }, { -11, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { 4, 10, -2 }, { 2, 10, -2 }, { -7, 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 { 486403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1317, 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 { 1, 4, 2, 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 { "17", "1 -0.84", "10 0.16", "11 -0.15", "12 0.16", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.62", "4 0.27", "6 0.37", "7 0.37", "8 0.1", "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 { 2, 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 { "6", "1 1 cation", "1 2 cation", "1 2 donor", "1 3 acceptor", "5 1 4 5 6 7 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }