PC-Compounds ::= { { id { id cid 6813036 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12 }, aid2 { 13, 3, 9, 10, 4, 14, 11, 7, 11, 7, 12, 13, 21, 22, 15, 16, 17, 18, 19, 20, 12, 13 }, order { double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 11, rtop 5, rbottom 12, parity any, 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, 21, 22 }, conformers { { x { { 34998, 10, -4 }, { -30131, 10, -4 }, { -19276, 10, -4 }, { -7288, 10, -4 }, { 1049, 10, -4 }, { 22649, 10, -4 }, { 12735, 10, -4 }, { 15634, 10, -4 }, { -2985, 10, -3 }, { -42587, 10, -4 }, { 2359, 10, -4 }, { 16343, 10, -4 }, { 23367, 10, -4 }, { -19807, 10, -4 }, { -30311, 10, -4 }, { -20845, 10, -4 }, { -38346, 10, -4 }, { -44013, 10, -4 }, { -51177, 10, -4 }, { -42856, 10, -4 }, { 19349, 10, -4 }, { 6045, 10, -4 } }, y { { -12027, 10, -4 }, { -5952, 10, -4 }, { 3173, 10, -4 }, { -2962, 10, -4 }, { 1855, 10, -3 }, { 12439, 10, -4 }, { 22878, 10, -4 }, { -22103, 10, -4 }, { -10483, 10, -4 }, { 1171, 10, -4 }, { 5184, 10, -4 }, { 1494, 10, -4 }, { -11362, 10, -4 }, { 11204, 10, -4 }, { -217, 10, -3 }, { -1636, 10, -3 }, { -17122, 10, -4 }, { 9919, 10, -4 }, { -55, 10, -2 }, { 4536, 10, -4 }, { -31539, 10, -4 }, { -21116, 10, -4 } }, z { { -4678, 10, -4 }, { -2111, 10, -4 }, { -4389, 10, -4 }, { -3714, 10, -4 }, { 842, 10, -4 }, { 2843, 10, -4 }, { 3133, 10, -4 }, { 2851, 10, -4 }, { 11816, 10, -4 }, { -4916, 10, -4 }, { -1094, 10, -4 }, { 244, 10, -4 }, { -828, 10, -4 }, { 1888, 10, -4 }, { 1896, 10, -3 }, { 13939, 10, -4 }, { 138, 10, -2 }, { 1549, 10, -4 }, { -3568, 10, -4 }, { -1535, 10, -3 }, { 2539, 10, -4 }, { 6031, 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 "0067F56C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 313783, 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 { 25374, 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 { "10219947 1 18131633378458557207", "11471102 20 18411131450574177381", "12932764 1 18271252745609630877", "14251717 144 18340480149135757247", "14252887 29 18060143102698974246", "15219456 202 18261394502721918603", "161256 15 18411412899997602356", "20201158 50 18333732390404695259", "20279233 1 18114459054509852875", "20645477 70 18342734126729866575", "20708731 107 18261962954365123876", "20715346 28 18114463487026774619", "20871998 22 18129667374759687038", "2748010 2 18268696247804841692", "581208 293 18339915030070545711", "7364860 26 18272647999805675112", "8809292 202 18186806876557272467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2268, 10, -1 }, { 609, 10, -2 }, { 197, 10, -2 }, { 77, 10, -2 }, { 506, 10, -2 }, { 33, 10, -2 }, { -12, 10, -2 }, { -193, 10, -2 }, { 47, 10, -2 }, { -155, 10, -2 }, { -31, 10, -2 }, { 42, 10, -2 }, { -12, 10, -2 }, { 58, 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 { 45882, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1343, 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 "2012.02.08" }, value ivec { 2, 9, 8, 13, 17, 10, 15, 16, 14, 7, 6, 4, 1, 5, 12, 11, 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 { "15", "1 -0.57", "10 0.27", "11 0.66", "12 0.45", "13 0.63", "14 0.36", "2 -0.54", "21 0.37", "22 0.37", "3 -0.31", "4 -0.5", "5 -0.21", "6 -0.45", "8 -0.8", "9 0.27" } }, { 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 { 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 6 acceptor", "1 8 donor", "3 4 5 11 cation", "5 5 6 7 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 11 } } }