PC-Compounds ::= { { id { id cid 18286 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 7, 8, 9, 7, 8, 9, 13, 14, 15, 16, 19, 20, 17, 21, 22, 18, 23, 24, 16, 17, 16, 18, 17, 18 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 35016, 10, -4 }, { -10471, 10, -4 }, { -35239, 10, -4 }, { 23767, 10, -4 }, { 11479, 10, -4 }, { -2455, 10, -3 }, { 24234, 10, -4 }, { 415, 10, -4 }, { -24648, 10, -4 }, { 24559, 10, -4 }, { -415, 10, -4 }, { -24144, 10, -4 }, { 11976, 10, -4 }, { 205, 10, -4 }, { -12182, 10, -4 }, { 1218, 10, -3 }, { -206, 10, -4 }, { -11976, 10, -4 }, { 33365, 10, -4 }, { 2501, 10, -3 }, { -9065, 10, -4 }, { 808, 10, -3 }, { -24299, 10, -4 }, { -33091, 10, -4 } }, y { { -812, 10, -3 }, { 34385, 10, -4 }, { -7086, 10, -4 }, { -26971, 10, -4 }, { 34063, 10, -4 }, { -2626, 10, -3 }, { -14468, 10, -4 }, { 28218, 10, -4 }, { -13748, 10, -4 }, { 13703, 10, -4 }, { -28123, 10, -4 }, { 14418, 10, -4 }, { -7153, 10, -4 }, { 13946, 10, -4 }, { -6797, 10, -4 }, { 6795, 10, -4 }, { -1395, 10, -3 }, { 715, 10, -3 }, { 88, 10, -2 }, { 23772, 10, -4 }, { -33296, 10, -4 }, { -33548, 10, -4 }, { 24495, 10, -4 }, { 9777, 10, -4 } }, z { { 1, 10, -3 }, { -2, 10, -4 }, { 17, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 5, 10, -4 }, { -5, 10, -4 }, { -12, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -3, 10, -4 }, { -31, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -12, 10, -4 }, { 27, 10, -4 }, { -49, 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 "0000476E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1334711, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81444, 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 18410575084664007842", "10967382 1 17762055836410282820", "12553582 1 18410859858180506319", "13140716 1 18338797818845594059", "13380535 76 17257929828089476347", "14790565 3 17976843178371816845", "16945 1 18122626325243130087", "193761 8 18266459991113628197", "19591789 44 17184478053502785198", "20510252 161 17766835027199488136", "20645477 70 17903906005407357319", "2334 1 18410574015216222223", "23402539 116 17981308011575900829", "23559900 14 16756081969656545028", "241688 4 18410855425768423824", "2748010 2 18411414007745386028", "352729 6 17617941331202539534", "54173680 148 18193840336170070203", "7364860 26 18123470750167967811", "81228 2 18266740177563025738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30533, 10, -2 }, { 403, 10, -2 }, { 403, 10, -2 }, { 55, 10, -2 }, { 4, 10, -1 }, { 197, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 664775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1668, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.52", "10 -0.9", "11 -0.9", "12 -0.9", "13 0.13", "14 0.13", "15 0.13", "16 0.1", "17 0.1", "18 0.1", "19 0.4", "2 -0.52", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 1 acceptor", "1 1 anion", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }