PC-Compounds ::= { { id { id cid 68400291 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 12, 13 }, aid2 { 11, 8, 6, 8, 14, 13, 19, 20, 6, 7, 9, 10, 8, 13, 11, 15, 12, 16, 12, 17, 18 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 8, right 13, rtop 4, rbottom 18, parity same, 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 }, conformers { { x { { 38711, 10, -4 }, { -33648, 10, -4 }, { -11628, 10, -4 }, { -13812, 10, -4 }, { 355, 10, -4 }, { 1165, 10, -4 }, { -1389, 10, -3 }, { -21547, 10, -4 }, { 1181, 10, -3 }, { 13237, 10, -4 }, { 2415, 10, -3 }, { 24855, 10, -4 }, { -19758, 10, -4 }, { -13321, 10, -4 }, { 11707, 10, -4 }, { 13764, 10, -4 }, { 3451, 10, -3 }, { -30572, 10, -4 }, { -19695, 10, -4 }, { -3835, 10, -4 } }, y { { -12141, 10, -4 }, { 929, 10, -3 }, { 17846, 10, -4 }, { -29113, 10, -4 }, { -1782, 10, -4 }, { 12175, 10, -4 }, { -493, 10, -3 }, { 7985, 10, -4 }, { -9513, 10, -4 }, { 18882, 10, -4 }, { -2923, 10, -4 }, { 11137, 10, -4 }, { -16914, 10, -4 }, { 27835, 10, -4 }, { -2031, 10, -3 }, { 29708, 10, -4 }, { 16147, 10, -4 }, { -17794, 10, -4 }, { -37359, 10, -4 }, { -30337, 10, -4 } }, z { { 0, 10, 0 }, { 5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { 6, 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 "0413B4A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 434981, 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 { 30535, 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 { "10967382 1 18338516313983732774", "13380535 21 18338810025211506452", "13380535 76 18342455898447841959", "14115302 16 18261684692139793940", "14911166 2 18337950086806624229", "14993402 34 18337388223522100645", "16945 1 18410855430190225124", "17990270 104 18265613358902446680", "193761 8 18266740375194960964", "19973954 147 18338236097384824172", "20201158 50 18342739559678775374", "20510252 161 18056756521023034296", "20511035 2 18201431536405118300", "20588541 1 18269839722596260854", "20645476 183 17896060809010879718", "20871998 184 18201159944127212791", "21501502 16 18338518663204035364", "2334 1 18266460004088031974", "23402539 116 18199455580760452301", "23463225 33 18336547114755023006", "23552423 10 18189055463603369412", "23559900 14 18341895152878104342", "25 1 17829032226956522373", "2748010 2 18339359798210317644", "528886 8 18411413986323362128", "54173680 148 18410294743568686739", "69090 78 18411695474533082183", "7364860 26 18342457097281949968", "74978 22 18410292531834310252", "8809292 202 18408889529322650258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25357, 10, -2 }, { 484, 10, -2 }, { 239, 10, -2 }, { 6, 10, -1 }, { 19, 10, -1 }, { 87, 10, -2 }, { 0, 10, 0 }, { 89, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 546535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 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 { "20", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.05", "14 0.37", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.57", "20 0.4", "3 -0.55", "4 -0.9", "5 0.03", "6 0.12", "7 -0.01", "8 0.62", "9 -0.15" } }, { 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 { 2, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }