PC-Compounds ::= { { id { id cid 69363635 }, 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 { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 7, 7, 25, 11, 6, 8, 6, 9, 11, 14, 12, 15, 10, 16, 10, 17, 18, 13, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 2, bottom 12, below 15, parity any, 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 { { 1866, 10, -3 }, { 3837, 10, -3 }, { -40027, 10, -4 }, { 7294, 10, -4 }, { -16774, 10, -4 }, { -5128, 10, -4 }, { 30761, 10, -4 }, { 8067, 10, -4 }, { -16001, 10, -4 }, { -3581, 10, -4 }, { -29725, 10, -4 }, { 39074, 10, -4 }, { -3099, 10, -3 }, { -5507, 10, -4 }, { 28657, 10, -4 }, { 17482, 10, -4 }, { -24965, 10, -4 }, { -2987, 10, -4 }, { 41411, 10, -4 }, { 48567, 10, -4 }, { 33587, 10, -4 }, { -29483, 10, -4 }, { -23767, 10, -4 }, { -4099, 10, -3 }, { 43857, 10, -4 } }, y { { 6992, 10, -4 }, { -6224, 10, -4 }, { -633, 10, -4 }, { -107, 10, -4 }, { -1061, 10, -4 }, { 6218, 10, -4 }, { 2928, 10, -4 }, { -13712, 10, -4 }, { -14666, 10, -4 }, { -20992, 10, -4 }, { 5533, 10, -4 }, { 15417, 10, -4 }, { 20308, 10, -4 }, { 16798, 10, -4 }, { -1729, 10, -4 }, { -19097, 10, -4 }, { -20495, 10, -4 }, { -31595, 10, -4 }, { 20589, 10, -4 }, { 1286, 10, -3 }, { 22473, 10, -4 }, { 26369, 10, -4 }, { 23077, 10, -4 }, { 22163, 10, -4 }, { -1117, 10, -4 } }, z { { -4196, 10, -4 }, { -5495, 10, -4 }, { -388, 10, -3 }, { -1824, 10, -4 }, { 66, 10, -4 }, { -2371, 10, -4 }, { 2344, 10, -4 }, { 1159, 10, -4 }, { 3047, 10, -4 }, { 3592, 10, -4 }, { -504, 10, -4 }, { 5011, 10, -4 }, { 305, 10, -3 }, { -4833, 10, -4 }, { 12053, 10, -4 }, { 1478, 10, -4 }, { 5002, 10, -4 }, { 5873, 10, -4 }, { -4364, 10, -4 }, { 9819, 10, -4 }, { 11331, 10, -4 }, { -5915, 10, -4 }, { 10777, 10, -4 }, { 7086, 10, -4 }, { -1168, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042267B300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 375076, 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 { 25408, 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 { "10608611 8 18341894147122560048", "11132069 177 18333728048071147284", "11543360 7 16701727345615572077", "122479 349 18411701014893343920", "12346645 44 18410291380846385025", "12932764 1 16733254742446944556", "13380535 76 18408040710561989555", "14144814 61 18261390031344575800", "14325111 11 18410856568440785716", "14897335 6 18409161117063040867", "15219456 202 18271250512237394174", "15775835 57 18260264161776693992", "16945 1 18337121162603451735", "18186145 218 18341614767815596204", "20279233 1 18272375308453536878", "20281407 28 8790884098856604940", "20510252 161 18268997646833872619", "20645477 56 18338236076073687000", "20645477 70 17418384567156937798", "20671657 1 18264765467739171330", "20871998 184 18197787810589543239", "21524375 3 18409164398528740355", "23402539 116 18340758343137015319", "23402655 69 18267289960159769005", "23500284 214 18412549829048035104", "23559900 14 18342460357578397852", "2748010 2 18263380147612805631", "305870 269 18189334567868857099", "3071541 12 18123472674371728499", "366044 4 18407758149042754211", "53812653 166 18411978087291089128", "6333272 397 18408885178241159137", "6333449 129 18338796826803288659", "69090 78 18272929453107069967", "7364860 26 18052820247630634967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 673, 10, -2 }, { 194, 10, -2 }, { 69, 10, -2 }, { 27, 10, -1 }, { 2, 10, -1 }, { -2, 10, -2 }, { -329, 10, -2 }, { 4, 10, -2 }, { -49, 10, -2 }, { -34, 10, -2 }, { 1, 10, -1 }, { -1, 10, -2 }, { 21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 511772, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 43, 44, 8, 54, 53, 32, 25, 33, 16, 51, 21, 41, 57, 42, 11, 47, 23, 50, 35, 9, 52, 36, 6, 12, 38, 56, 30, 49, 13, 17, 20, 39, 14, 46, 45, 1, 40, 18, 48, 34, 27, 5, 26, 55, 29, 10, 37, 24, 15, 22, 4, 7, 31, 2, 19, 28 } } } } }, 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 -0.36", "10 -0.15", "11 0.42", "13 0.06", "14 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.68", "25 0.4", "3 -0.57", "4 0.08", "5 0.09", "6 -0.15", "7 0.56", "8 -0.15", "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 { 3, 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 2 donor", "1 3 acceptor", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }