PC-Compounds ::= { { id { id cid 65833 }, 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, 35, 36, 37, 38, 39, 40 }, element { o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 9, 12, 13, 7, 26, 27, 5, 6, 8, 9, 6, 7, 19, 20, 21, 22, 23, 10, 11, 14, 24, 15, 25, 17, 28, 29, 18, 30, 31, 16, 32, 16, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 6, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 6, below 19, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 1331, 10, -3 }, { 15527, 10, -4 }, { 15335, 10, -4 }, { 1138, 10, -4 }, { 517, 10, -3 }, { 598, 10, -3 }, { 1777, 10, -3 }, { -13163, 10, -4 }, { 10531, 10, -4 }, { -19243, 10, -4 }, { -20672, 10, -4 }, { 28654, 10, -4 }, { 7928, 10, -4 }, { -3269, 10, -3 }, { -3412, 10, -3 }, { -40128, 10, -4 }, { 39385, 10, -4 }, { -713, 10, -4 }, { -252, 10, -3 }, { -71, 10, -3 }, { 15851, 10, -4 }, { 22859, 10, -4 }, { 25015, 10, -4 }, { -13631, 10, -4 }, { -16415, 10, -4 }, { 9997, 10, -4 }, { 24257, 10, -4 }, { 31035, 10, -4 }, { 28444, 10, -4 }, { 1748, 10, -4 }, { 14976, 10, -4 }, { -37373, 10, -4 }, { -39911, 10, -4 }, { -50597, 10, -4 }, { 37464, 10, -4 }, { 39778, 10, -4 }, { 49207, 10, -4 }, { 54, 10, -2 }, { -7796, 10, -4 }, { -6404, 10, -4 } }, y { { 5231, 10, -4 }, { -13226, 10, -4 }, { 37173, 10, -4 }, { 5998, 10, -4 }, { 19547, 10, -4 }, { 7704, 10, -4 }, { 25878, 10, -4 }, { 2791, 10, -4 }, { -673, 10, -4 }, { 5868, 10, -4 }, { -3356, 10, -4 }, { -17887, 10, -4 }, { -2252, 10, -3 }, { 2828, 10, -4 }, { -6396, 10, -4 }, { -3302, 10, -4 }, { -13979, 10, -4 }, { -31679, 10, -4 }, { 26827, 10, -4 }, { 799, 10, -3 }, { 408, 10, -3 }, { 29979, 10, -4 }, { 19046, 10, -4 }, { 10717, 10, -4 }, { -604, 10, -3 }, { 44357, 10, -4 }, { 41471, 10, -4 }, { -13243, 10, -4 }, { -2873, 10, -3 }, { -17382, 10, -4 }, { -28547, 10, -4 }, { 5249, 10, -4 }, { -11192, 10, -4 }, { -5672, 10, -4 }, { -18434, 10, -4 }, { -3113, 10, -4 }, { -1737, 10, -3 }, { -37687, 10, -4 }, { -25976, 10, -4 }, { -3852, 10, -3 } }, z { { 16301, 10, -4 }, { 2263, 10, -4 }, { 5269, 10, -4 }, { -3634, 10, -4 }, { -849, 10, -3 }, { -17669, 10, -4 }, { -3822, 10, -4 }, { -1388, 10, -4 }, { 5895, 10, -4 }, { 10826, 10, -4 }, { -11459, 10, -4 }, { 6522, 10, -4 }, { -6045, 10, -4 }, { 12947, 10, -4 }, { -9338, 10, -4 }, { 2866, 10, -4 }, { -3499, 10, -4 }, { 2457, 10, -4 }, { -10873, 10, -4 }, { -26189, 10, -4 }, { -20373, 10, -4 }, { -12639, 10, -4 }, { 671, 10, -4 }, { 1877, 10, -3 }, { -21075, 10, -4 }, { 386, 10, -4 }, { 769, 10, -3 }, { 16156, 10, -4 }, { 8037, 10, -4 }, { -13341, 10, -4 }, { -11896, 10, -4 }, { 22441, 10, -4 }, { -17174, 10, -4 }, { 4518, 10, -4 }, { -13312, 10, -4 }, { -4801, 10, -4 }, { -71, 10, -4 }, { 927, 10, -3 }, { 8543, 10, -4 }, { -3912, 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 "0001012900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 462872, 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 { 20297, 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 { "11578080 2 17842804855519128329", "11680986 33 18191026909395419658", "12326174 3 18040151833658516377", "12423570 1 13604645279081362844", "12553582 1 18265050241124008659", "12759256 9 18408324375955852703", "13132413 78 18200038313270071600", "14955137 171 18196397881857709042", "15209289 33 18201436935132004242", "16945 1 18335132137484054136", "1813 80 18199480878439598782", "19765921 60 17842568619469557761", "20645477 70 18188195607467783303", "20671657 1 18339083816443966014", "20711985 327 18340209587507181622", "21061003 4 18262519187021284111", "21330990 113 16700347304373441406", "21524375 3 17769662223560863213", "22112679 90 18053971496492480828", "2255824 54 18413111688153440543", "23402539 116 17823984420597068730", "23419403 2 14208078885728522243", "23557571 272 17976259037223077118", "2748010 2 18120343529083324212", "305870 269 18266466588378957037", "4340502 62 18050574238213365547", "576247 118 18043540408225610151", "589210 1 17975978979343084710", "6443956 14 18265332807380660429", "7364860 26 18410577326747115037", "81228 2 17468196639366367380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 538, 10, -2 }, { 32, 10, -1 }, { 134, 10, -2 }, { 236, 10, -2 }, { 118, 10, -2 }, { 5, 10, -2 }, { -196, 10, -2 }, { -58, 10, -2 }, { -29, 10, -1 }, { -11, 10, -2 }, { 33, 10, -2 }, { 24, 10, -2 }, { -29, 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 { 732486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 10, 9, 11, 8, 6, 2, 4, 5, 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 { "26", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.3", "13 0.3", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.1", "2 -0.66", "20 0.1", "21 0.1", "24 0.15", "25 0.15", "26 0.36", "27 0.36", "3 -0.99", "32 0.15", "33 0.15", "34 0.15", "4 0.03", "5 -0.19", "6 -0.2", "7 0.37", "8 -0.03", "9 0.63" } }, { 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 { 66, 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 { "4", "1 1 acceptor", "1 3 cation", "1 3 donor", "6 8 10 11 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }