PC-Compounds ::= { { id { id cid 21188973 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 10 }, aid2 { 2, 5, 9, 5, 6, 9, 6, 7, 10, 8, 11, 8, 12, 13, 14, 15, 16, 17 }, order { single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { -20778, 10, -4 }, { -27425, 10, -4 }, { -49, 10, -2 }, { 18637, 10, -4 }, { -7342, 10, -4 }, { 837, 10, -3 }, { 15776, 10, -4 }, { 2591, 10, -4 }, { -17792, 10, -4 }, { 32863, 10, -4 }, { 10585, 10, -4 }, { 23875, 10, -4 }, { 279, 10, -4 }, { -20593, 10, -4 }, { 36553, 10, -4 }, { 33905, 10, -4 }, { 39235, 10, -4 } }, y { { -8761, 10, -4 }, { 3439, 10, -4 }, { 7034, 10, -4 }, { 2027, 10, -4 }, { -6589, 10, -4 }, { 11576, 10, -4 }, { -11665, 10, -4 }, { -16337, 10, -4 }, { 12701, 10, -4 }, { 6574, 10, -4 }, { 22206, 10, -4 }, { -18931, 10, -4 }, { -26918, 10, -4 }, { 23136, 10, -4 }, { 7352, 10, -4 }, { 16342, 10, -4 }, { -425, 10, -4 } }, z { { -1, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -18, 10, -4 }, { -21, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -10276, 10, -4 }, { 4845, 10, -4 }, { 5512, 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 "0143516D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 171044, 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 { 15322, 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 { "12897270 3 18411699885090020340", "14325111 11 18410573989805289952", "16945 1 18410574015232052966", "193761 8 17690280409123740740", "20871998 184 18056485186221431742", "21040471 1 18410856581357349090", "23235685 24 18410288125176823968", "23402655 69 18268694032129374517", "23552423 10 18262521373006786750", "241688 4 16466993338372533450", "2748010 2 18338238137409815990", "29004967 10 18187653478729653937", "369184 2 16225760835172871840", "5084963 1 18201441427619686472", "528886 8 18411132537058413465", "53812653 166 18343860035078944072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 378, 10, -2 }, { 155, 10, -2 }, { 6, 10, -1 }, { 76, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -89, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 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 { 426199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1093, 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 { 1 } } } } }, 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 -0.02", "10 0.14", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "2 -0.41", "4 -0.14", "5 0.14", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.14" } }, { 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 { 0, 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 acceptor", "5 1 2 3 5 9 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }