PC-Compounds ::= { { id { id cid 162148 }, 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 { s, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 5, 7, 5, 8, 4, 5, 6, 10, 9, 11, 12, 13, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 10, 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 }, conformers { { x { { -12436, 10, -4 }, { -7042, 10, -4 }, { 12058, 10, -4 }, { 22263, 10, -4 }, { -2018, 10, -4 }, { 14259, 10, -4 }, { -26758, 10, -4 }, { -20982, 10, -4 }, { 20656, 10, -4 }, { 13834, 10, -4 }, { 3241, 10, -3 }, { 21391, 10, -4 }, { 2431, 10, -3 }, { 7027, 10, -4 }, { 13106, 10, -4 }, { -34867, 10, -4 }, { -30369, 10, -4 }, { -27007, 10, -4 }, { -21123, 10, -4 }, { 11092, 10, -4 }, { 21268, 10, -4 }, { 28617, 10, -4 } }, y { { 237, 10, -3 }, { -1296, 10, -4 }, { -5535, 10, -4 }, { 3647, 10, -4 }, { -1588, 10, -4 }, { -20055, 10, -4 }, { 58, 10, -3 }, { 3548, 10, -4 }, { 1833, 10, -3 }, { -4947, 10, -4 }, { 431, 10, -4 }, { 2725, 10, -4 }, { -23426, 10, -4 }, { -26682, 10, -4 }, { -21318, 10, -4 }, { 7396, 10, -4 }, { -9737, 10, -4 }, { -1336, 10, -4 }, { 14317, 10, -4 }, { 22357, 10, -4 }, { 19691, 10, -4 }, { 24264, 10, -4 } }, z { { 14494, 10, -4 }, { -10824, 10, -4 }, { 3986, 10, -4 }, { -2955, 10, -4 }, { 108, 10, -3 }, { -254, 10, -4 }, { 3714, 10, -4 }, { -10035, 10, -4 }, { 793, 10, -4 }, { 14802, 10, -4 }, { -307, 10, -4 }, { -13853, 10, -4 }, { 249, 10, -3 }, { 4627, 10, -4 }, { -11077, 10, -4 }, { 6396, 10, -4 }, { 4283, 10, -4 }, { -17768, 10, -4 }, { -12137, 10, -4 }, { -2676, 10, -4 }, { 11636, 10, -4 }, { -3816, 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 "0002796400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82909, 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 { "10857977 72 16660370319822843601", "12932741 1 17749392516370071839", "12932764 1 17822294544065222955", "14390081 3 18261106396120835925", "15310529 11 18343017774986200921", "16714656 1 15913335701562684361", "18185500 45 17846488214786060146", "20645464 45 17385721387450924121", "20653085 51 16986624032872193072", "20711985 344 16897643490267484182", "21028194 46 18261674895309023680", "21040471 1 18192429899438837644", "21922407 69 18272377459762783875", "23211744 25 17483935439595395590", "23211744 41 17676758855390267113", "23552423 10 17346326933852562599", "29004967 10 18262798458479331314", "369184 2 14346066572770177045", "5084963 1 17846218795808942643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18408, 10, -2 }, { 358, 10, -2 }, { 152, 10, -2 }, { 115, 10, -2 }, { 68, 10, -2 }, { 21, 10, -2 }, { 12, 10, -2 }, { -76, 10, -2 }, { -16, 10, -2 }, { -146, 10, -2 }, { 3, 10, -2 }, { 66, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 342927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1183, 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, 13, 8, 3, 11, 6, 4, 10, 14, 9, 5, 1, 7, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.37", "2 -0.7", "3 0.06", "5 0.53", "7 0.23", "8 0.25" } }, { 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 { 26, 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 2 acceptor", "1 6 hydrophobe", "1 9 hydrophobe", "5 1 2 5 7 8 rings" } } }, count { heavy-atom 9, 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 } } }