PC-Compounds ::= { { id { id cid 22880 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9 }, aid2 { 8, 18, 10, 19, 8, 10, 6, 9, 14, 7, 8, 11, 10, 12, 13, 15, 16, 17 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 7, below 11, 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 }, conformers { { x { { -9381, 10, -4 }, { 29441, 10, -4 }, { -9088, 10, -4 }, { 20834, 10, -4 }, { -16583, 10, -4 }, { -5405, 10, -4 }, { 7798, 10, -4 }, { -8193, 10, -4 }, { -29168, 10, -4 }, { 19745, 10, -4 }, { -4984, 10, -4 }, { 9448, 10, -4 }, { 7426, 10, -4 }, { -15149, 10, -4 }, { -37089, 10, -4 }, { -28908, 10, -4 }, { -32216, 10, -4 }, { -11074, 10, -4 }, { 3735, 10, -3 } }, y { { 18365, 10, -4 }, { -3698, 10, -4 }, { 11379, 10, -4 }, { 4808, 10, -4 }, { -13448, 10, -4 }, { -4911, 10, -4 }, { -10855, 10, -4 }, { 8841, 10, -4 }, { -8156, 10, -4 }, { -2327, 10, -4 }, { -4163, 10, -4 }, { -20842, 10, -4 }, { -11773, 10, -4 }, { -22822, 10, -4 }, { -15466, 10, -4 }, { -6482, 10, -4 }, { 1064, 10, -4 }, { 27237, 10, -4 }, { 172, 10, -3 } }, z { { -6965, 10, -4 }, { 7669, 10, -4 }, { 14614, 10, -4 }, { -11601, 10, -4 }, { 838, 10, -4 }, { -3185, 10, -4 }, { 1874, 10, -4 }, { 2672, 10, -4 }, { -4174, 10, -4 }, { -1743, 10, -4 }, { -1413, 10, -3 }, { -2328, 10, -4 }, { 12809, 10, -4 }, { -2918, 10, -4 }, { -2223, 10, -4 }, { -14996, 10, -4 }, { 872, 10, -4 }, { -3136, 10, -4 }, { 5585, 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 "0000596000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 120229, 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 { 40713, 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 { "10857977 72 17988635345804817971", "12897270 3 18335986445017948374", "14128692 85 18125165085070916047", "18185500 45 18263088854166386830", "20653085 51 16153702094494785911", "21040471 1 18052546465008559336", "23552423 10 18262806150829432206", "24536 1 17631450051605322878", "5084963 1 18338521841770101606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17734, 10, -2 }, { 365, 10, -2 }, { 148, 10, -2 }, { 99, 10, -2 }, { 76, 10, -2 }, { 42, 10, -2 }, { 1, 10, -1 }, { -1, 10, 0 }, { -2, 10, -1 }, { -7, 10, -1 }, { 0, 10, 0 }, { 15, 10, -2 }, { 31, 10, -2 }, { -28, 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 { 338188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1089, 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 { 1, 16, 14, 3, 9, 10, 13, 7, 6, 20, 15, 18, 2, 17, 12, 4, 8, 11, 19, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.65", "10 0.66", "14 0.36", "18 0.5", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.9", "6 0.33", "7 0.06", "8 0.66", "9 0.27" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 3 8 anion", "3 2 4 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }