PC-Compounds ::= { { id { id cid 9986 }, 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 }, element { f, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 3, 20, 21, 4, 6, 12, 5, 13, 14, 7, 8, 15, 16, 17, 9, 18, 10, 19, 11, 22, 11, 23 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, below 12, 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 }, conformers { { x { { 3796, 10, -3 }, { -39774, 10, -4 }, { -25896, 10, -4 }, { -1648, 10, -3 }, { -1921, 10, -4 }, { -24783, 10, -4 }, { 5378, 10, -4 }, { 4065, 10, -4 }, { 18888, 10, -4 }, { 17576, 10, -4 }, { 24987, 10, -4 }, { -23531, 10, -4 }, { -18081, 10, -4 }, { -19055, 10, -4 }, { -15041, 10, -4 }, { -2626, 10, -3 }, { -32308, 10, -4 }, { 721, 10, -4 }, { -1583, 10, -4 }, { -40855, 10, -4 }, { -45973, 10, -4 }, { 2466, 10, -3 }, { 22329, 10, -4 } }, y { { 2508, 10, -4 }, { -384, 10, -3 }, { -1257, 10, -4 }, { -4719, 10, -4 }, { -2791, 10, -4 }, { 1336, 10, -3 }, { -1332, 10, -3 }, { 9503, 10, -4 }, { -11525, 10, -4 }, { 11297, 10, -4 }, { 783, 10, -4 }, { -7632, 10, -4 }, { -15147, 10, -4 }, { 1293, 10, -4 }, { 1547, 10, -3 }, { 202, 10, -2 }, { 15765, 10, -4 }, { -22939, 10, -4 }, { 17757, 10, -4 }, { -13675, 10, -4 }, { -216, 10, -3 }, { -19705, 10, -4 }, { 20876, 10, -4 } }, z { { -4302, 10, -4 }, { -75, 10, -4 }, { -403, 10, -3 }, { 766, 10, -3 }, { 4466, 10, -4 }, { -8366, 10, -4 }, { -903, 10, -4 }, { 6918, 10, -4 }, { -387, 10, -3 }, { 3947, 10, -4 }, { -1445, 10, -4 }, { -12638, 10, -4 }, { 10738, 10, -4 }, { 16495, 10, -4 }, { -12882, 10, -4 }, { 66, 10, -4 }, { -1597, 10, -3 }, { -2855, 10, -4 }, { 11158, 10, -4 }, { 2373, 10, -4 }, { -799, 10, -3 }, { -8077, 10, -4 }, { 5842, 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 "0000270200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 150017, 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 { 15223, 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 { "11769659 78 14261079723017625172", "12138202 97 17968095364865441107", "12251169 10 8790880800548561941", "12897270 3 18412820287697199877", "12932764 1 18272358781087091879", "13839132 238 17750508494981497789", "14325111 11 18335137570438205589", "14911166 2 18272379697862562804", "14993402 34 17418095425109682860", "15310529 11 18411131403603902199", "15775835 57 18343302591241817759", "16945 1 18202005434409356306", "17844478 74 18261120677298279025", "20201158 50 18411139129949406683", "20645477 70 18270677555073827847", "21293036 1 18343586256678092942", "21501502 16 18190174586072852977", "23402539 116 17749663078019616671", "23402655 69 18342168930724827053", "2748010 2 17912088553576053282", "305870 269 16588856855075471723", "5084963 1 18339364161897070961", "528886 8 18272649060467256154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21412, 10, -2 }, { 543, 10, -2 }, { 132, 10, -2 }, { 85, 10, -2 }, { 161, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { 3, 10, -1 }, { 111, 10, -2 }, { -13, 10, -2 }, { 7, 10, -2 }, { 17, 10, -2 }, { 9, 10, -2 }, { 45, 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 { 435513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 7, 5, 4, 1, 8, 6, 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 { "16", "1 -0.19", "10 -0.15", "11 0.19", "18 0.15", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "3 0.27", "4 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "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 { "3", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 1 } } }