PC-Compounds ::= { { id { id cid 21642823 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 4, 18, 6, 19, 7, 20, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 18, 19, 20 }, conformers { { x { { -121, 10, -4 }, { -24497, 10, -4 }, { -683, 10, -4 }, { -58, 10, -4 }, { 12598, 10, -4 }, { -12482, 10, -4 }, { -507, 10, -4 }, { 2575, 10, -3 }, { 1264, 10, -3 }, { 12379, 10, -4 }, { -12719, 10, -4 }, { -12512, 10, -4 }, { 8049, 10, -4 }, { -9433, 10, -4 }, { 27103, 10, -4 }, { 34149, 10, -4 }, { 26315, 10, -4 }, { 188, 10, -4 }, { -31888, 10, -4 }, { -987, 10, -4 } }, y { { 13146, 10, -4 }, { 355, 10, -3 }, { -2136, 10, -3 }, { 2913, 10, -4 }, { 4552, 10, -4 }, { 4916, 10, -4 }, { -10544, 10, -4 }, { 2827, 10, -4 }, { 1462, 10, -3 }, { -2555, 10, -4 }, { -2375, 10, -4 }, { 1499, 10, -3 }, { -11692, 10, -4 }, { -11195, 10, -4 }, { -7475, 10, -4 }, { 5202, 10, -4 }, { 9489, 10, -4 }, { 21761, 10, -4 }, { 4951, 10, -4 }, { -2955, 10, -3 } }, z { { 10591, 10, -4 }, { -811, 10, -4 }, { -1211, 10, -4 }, { 576, 10, -4 }, { -8154, 10, -4 }, { -8322, 10, -4 }, { 7972, 10, -4 }, { -641, 10, -4 }, { -12533, 10, -4 }, { -16506, 10, -4 }, { -16493, 10, -4 }, { -12634, 10, -4 }, { 14711, 10, -4 }, { 14302, 10, -4 }, { 2775, 10, -4 }, { -7253, 10, -4 }, { 802, 10, -3 }, { 6091, 10, -4 }, { -6972, 10, -4 }, { 4021, 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 "014A3E4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158106, 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 { 35527, 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 { "137420 1 12129343168570220499", "16714656 1 18040715913035290829", "21040471 1 18334011717870968332", "24536 1 17985015741052714708", "29004967 10 17060062578864452532", "5084963 1 16370724820392458772", "5943 1 14618571815067514112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 14703, 10, -2 }, { 254, 10, -2 }, { 147, 10, -2 }, { 96, 10, -2 }, { 49, 10, -2 }, { 94, 10, -2 }, { -1, 10, -1 }, { -67, 10, -2 }, { 33, 10, -2 }, { -17, 10, -2 }, { -6, 10, -2 }, { -1, 10, -2 }, { -16, 10, -2 }, { 2, 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 { 267273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 946, 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, 21, 13, 20, 18, 6, 19, 11, 9, 4, 17, 23, 16, 24, 22, 7, 15, 12, 10, 14, 5, 2, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 0.28", "6 0.28", "7 0.28" } }, { 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 { 3, 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 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 8 hydrophobe" } } }, count { heavy-atom 8, 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 } } }