PC-Compounds ::= { { id { id cid 60967 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8 }, element { br, br, br, br, br, c, c, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7 }, aid2 { 6, 6, 6, 7, 7, 7, 8 }, order { single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8 }, conformers { { x { { -1579, 10, -3 }, { -16604, 10, -4 }, { -6098, 10, -4 }, { 18434, 10, -4 }, { 18323, 10, -4 }, { -6194, 10, -4 }, { 7929, 10, -4 }, { 7697, 10, -4 } }, y { { 16544, 10, -4 }, { -1516, 10, -3 }, { -1471, 10, -4 }, { -15942, 10, -4 }, { 16042, 10, -4 }, { -4, 10, -3 }, { 28, 10, -4 }, { 116, 10, -4 } }, z { { 5115, 10, -4 }, { 7417, 10, -4 }, { -19898, 10, -4 }, { 1029, 10, -4 }, { 922, 10, -4 }, { -27, 10, -3 }, { 5684, 10, -4 }, { 16637, 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 "0000EE2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 120541, 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 { 37839, 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 { "12423570 1 13505266032337314606", "137420 1 8539944892227021495", "20711978 78 18341891939250952402", "22082395 3 17760936138705475066", "24536 1 18265310911389433184", "29004967 10 18048320238621934155", "5084963 1 17984973800496739113", "5943 1 10104905209926065599", "68250623 7 18272368646679627487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17377, 10, -2 }, { 271, 10, -2 }, { 226, 10, -2 }, { 147, 10, -2 }, { 6, 10, -1 }, { 17, 10, -2 }, { -11, 10, -1 }, { -2, 10, -2 }, { 59, 10, -2 }, { 19, 10, -2 }, { 57, 10, -2 }, { -5, 10, -1 }, { -15, 10, -2 }, { 5, 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 { 251207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1335, 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 { "7", "1 -0.23", "2 -0.23", "3 -0.23", "4 -0.23", "5 -0.23", "6 0.69", "7 0.46" } }, { 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 { 1, 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 { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 hydrophobe", "3 4 5 7 hydrophobe", "4 1 2 3 6 hydrophobe" } } }, count { heavy-atom 7, 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 } } }