PC-Compounds ::= { { id { id cid 58489272 }, 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, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11 }, aid2 { 4, 4, 5, 15, 16, 17, 6, 6, 9, 8, 8, 10, 11, 12, 10, 13, 14, 18, 19, 20 }, order { single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 { { 23608, 10, -4 }, { 23598, 10, -4 }, { 14008, 10, -4 }, { 18018, 10, -4 }, { 2841, 10, -4 }, { 4884, 10, -4 }, { -19016, 10, -4 }, { -6045, 10, -4 }, { -1013, 10, -3 }, { -21058, 10, -4 }, { -30709, 10, -4 }, { -4484, 10, -4 }, { -11881, 10, -4 }, { -31114, 10, -4 }, { 19803, 10, -4 }, { 19798, 10, -4 }, { 10763, 10, -4 }, { -33435, 10, -4 }, { -28442, 10, -4 }, { -39388, 10, -4 } }, y { { -961, 10, -3 }, { -9618, 10, -4 }, { 21229, 10, -4 }, { -7287, 10, -4 }, { 11984, 10, -4 }, { -1815, 10, -4 }, { -5352, 10, -4 }, { -10481, 10, -4 }, { 17115, 10, -4 }, { 8448, 10, -4 }, { -14612, 10, -4 }, { -2125, 10, -3 }, { 27843, 10, -4 }, { 12568, 10, -4 }, { 19756, 10, -4 }, { 19756, 10, -4 }, { 3098, 10, -3 }, { -17214, 10, -4 }, { -23821, 10, -4 }, { -10043, 10, -4 } }, z { { -10973, 10, -4 }, { 10979, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -24, 10, -4 }, { 2, 10, -4 }, { -13, 10, -4 }, { 8358, 10, -4 }, { -8367, 10, -4 }, { -2, 10, -4 }, { -1028, 10, -3 }, { 5475, 10, -4 }, { 4871, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037C79B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 326772, 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 { 30528, 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 18341881970494494218", "12423570 1 10968834269559778723", "12524768 44 18268433606117110703", "14128692 85 18411147943148347749", "161256 15 18338803436800226813", "16945 1 18266458707213760325", "20645477 70 18195804292372866119", "20653091 64 18335701684322574096", "20871998 184 18201149958249050287", "20871998 22 18342182175834365903", "21040471 1 17762056540811410049", "21501502 16 18410575119418774489", "23552423 10 18188494682613726837", "23559900 14 17838898128114119822", "241688 4 18408041801594309873", "2748010 2 18410006676233739301", "29004967 10 17131825417987075746", "5084963 1 18060143136963559083", "528862 383 18193551405230081109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20467, 10, -2 }, { 367, 10, -2 }, { 196, 10, -2 }, { 76, 10, -2 }, { 63, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { -168, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 0, 10, 0 }, { -36, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 426022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.52", "10 -0.15", "11 0.14", "12 0.15", "13 0.15", "14 0.15", "15 0.45", "16 0.45", "17 0.45", "2 -0.52", "3 -0.71", "4 0.91", "5 0.36", "6 0.13", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { "6", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 } } }