PC-Compounds ::= { { id { id cid 6137 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9 }, aid2 { 7, 9, 8, 20, 8, 6, 15, 16, 6, 7, 10, 11, 8, 12, 13, 14, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 8, below 12, parity clockwise, 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 }, conformers { { x { { 22858, 10, -4 }, { -11607, 10, -4 }, { -25905, 10, -4 }, { -13628, 10, -4 }, { 4156, 10, -4 }, { -5662, 10, -4 }, { 12656, 10, -4 }, { -15486, 10, -4 }, { 32617, 10, -4 }, { 10596, 10, -4 }, { -154, 10, -3 }, { -512, 10, -4 }, { 6282, 10, -4 }, { 19239, 10, -4 }, { -19632, 10, -4 }, { -7442, 10, -4 }, { 26638, 10, -4 }, { 4099, 10, -3 }, { 3669, 10, -3 }, { -18051, 10, -4 } }, y { { 9701, 10, -4 }, { 16402, 10, -4 }, { 3693, 10, -4 }, { -18775, 10, -4 }, { -8111, 10, -4 }, { -6533, 10, -4 }, { 4223, 10, -4 }, { 4754, 10, -4 }, { -5355, 10, -4 }, { -16832, 10, -4 }, { -10435, 10, -4 }, { -4839, 10, -4 }, { 12591, 10, -4 }, { 209, 10, -3 }, { -18082, 10, -4 }, { -26701, 10, -4 }, { -13256, 10, -4 }, { -3183, 10, -4 }, { -8794, 10, -4 }, { 23619, 10, -4 } }, z { { 2797, 10, -4 }, { 6921, 10, -4 }, { -524, 10, -3 }, { 4986, 10, -4 }, { -8013, 10, -4 }, { 3686, 10, -4 }, { -11208, 10, -4 }, { 111, 10, -3 }, { 496, 10, -3 }, { -6351, 10, -4 }, { -17128, 10, -4 }, { 13194, 10, -4 }, { -14238, 10, -4 }, { -197, 10, -2 }, { 13197, 10, -4 }, { 6669, 10, -4 }, { 9562, 10, -4 }, { 11653, 10, -4 }, { -4583, 10, -4 }, { 5302, 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 "000017F90000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 87079, 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 { 30505, 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 { "17834069 15 18120369857274793272", "18342897 137 18335139769783610766", "20651381 17 18201147780747844020", "207724 885 17967536727354142172", "21040471 1 18265071166246444141", "21922407 69 17025456648855433100", "23552423 10 17896606274336756118", "24536 1 18268454415017271780", "29004967 10 11239987966973907247", "369184 2 18337107964015736480", "5084963 1 18186804668695947964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17235, 10, -2 }, { 395, 10, -2 }, { 15, 10, -1 }, { 97, 10, -2 }, { 184, 10, -2 }, { 14, 10, -2 }, { 18, 10, -2 }, { -17, 10, -2 }, { -54, 10, -2 }, { -46, 10, -2 }, { -31, 10, -2 }, { 19, 10, -2 }, { -2, 10, -2 }, { -1, 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 { 304509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1138, 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 { 14, 28, 30, 27, 29, 19, 23, 36, 2, 32, 35, 26, 15, 6, 31, 11, 13, 4, 22, 24, 10, 25, 34, 21, 9, 33, 1, 12, 3, 8, 20, 7, 18, 16, 17, 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 { "11", "1 -0.46", "15 0.36", "16 0.36", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.66", "9 0.23" } }, { 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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 9 hydrophobe", "3 2 3 8 anion" } } }, count { heavy-atom 9, 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 } } }