PC-Compounds ::= { { id { id cid 447083 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 14 }, aid2 { 7, 11, 13, 24, 13, 15, 25, 15, 10, 19, 20, 12, 9, 10, 16, 17, 11, 12, 13, 18, 14, 15, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 8, bottom 13, below 18, 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, 21, 22, 23, 24, 25 }, conformers { { x { { 12848, 10, -4 }, { -19141, 10, -4 }, { -35085, 10, -4 }, { 35762, 10, -4 }, { 18887, 10, -4 }, { -24595, 10, -4 }, { 22162, 10, -4 }, { -6267, 10, -4 }, { 3515, 10, -4 }, { -15587, 10, -4 }, { 1666, 10, -4 }, { 16241, 10, -4 }, { -24371, 10, -4 }, { -9264, 10, -4 }, { 23228, 10, -4 }, { -831, 10, -4 }, { -12236, 10, -4 }, { -9899, 10, -4 }, { -30237, 10, -4 }, { -19116, 10, -4 }, { -5361, 10, -4 }, { -16406, 10, -4 }, { -14679, 10, -4 }, { -24892, 10, -4 }, { 40329, 10, -4 } }, y { { -22311, 10, -4 }, { -3504, 10, -4 }, { -2146, 10, -4 }, { 10094, 10, -4 }, { 22715, 10, -4 }, { 22297, 10, -4 }, { -12333, 10, -4 }, { 6732, 10, -4 }, { -338, 10, -3 }, { 12446, 10, -4 }, { -16732, 10, -4 }, { -991, 10, -4 }, { 1594, 10, -4 }, { -25953, 10, -4 }, { 11472, 10, -4 }, { 1485, 10, -3 }, { 1976, 10, -4 }, { 17322, 10, -4 }, { 26676, 10, -4 }, { 29788, 10, -4 }, { -35017, 10, -4 }, { -21415, 10, -4 }, { -28908, 10, -4 }, { -10446, 10, -4 }, { 18739, 10, -4 } }, z { { -844, 10, -4 }, { -1759, 10, -3 }, { -1525, 10, -4 }, { -6258, 10, -4 }, { 2264, 10, -4 }, { 5912, 10, -4 }, { -3448, 10, -4 }, { 10652, 10, -4 }, { 5354, 10, -4 }, { -133, 10, -4 }, { 446, 10, -3 }, { 401, 10, -4 }, { -6131, 10, -4 }, { 7816, 10, -4 }, { -929, 10, -4 }, { 15637, 10, -4 }, { 18563, 10, -4 }, { -8132, 10, -4 }, { -1365, 10, -4 }, { 1013, 10, -3 }, { 12554, 10, -4 }, { 14745, 10, -4 }, { -1222, 10, -4 }, { -21457, 10, -4 }, { -7061, 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 "0006D26B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136535, 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 { 50873, 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 { "12138202 97 18114459084279393634", "12897270 3 18411975892705426821", "13380535 76 18409448111441972658", "14251711 518 17835795301139619001", "15490181 8 18410011031177473322", "15775835 57 18341339885476749277", "16945 1 18342167903604968978", "17357779 13 17615396391877950343", "19422 9 18131633349005650623", "21524375 3 18261109694861122730", "21947302 44 18408322177038176554", "22802520 49 18199479933451717822", "23388829 49 17323792262927525802", "23402539 116 18339910627892734244", "23419403 2 16461324892111589407", "23552423 10 18195237824450027001", "23559900 14 18269571550220307052", "23598291 2 17984142556831755325", "25 1 18264215724820195268", "2748010 2 17764027260906734408", "353137 74 18411692201620433041", "63268167 104 18267868289552397704", "7832392 63 18053383193252217689", "81228 2 17612030782062365458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26938, 10, -2 }, { 442, 10, -2 }, { 256, 10, -2 }, { 99, 10, -2 }, { 11, 10, -2 }, { 7, 10, -1 }, { 19, 10, -2 }, { -19, 10, -1 }, { 108, 10, -2 }, { 16, 10, -2 }, { -57, 10, -2 }, { -44, 10, -2 }, { 4, 10, -2 }, { -14, 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 { 55917, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1545, 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, 18, 12, 16, 14, 11, 6, 17, 4, 3, 8, 15, 2, 7, 5, 10, 9, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.02", "10 0.33", "11 -0.04", "12 0.2", "13 0.66", "14 0.18", "15 0.81", "19 0.36", "2 -0.65", "20 0.36", "24 0.5", "25 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.99", "7 -0.41", "8 0.18", "9 -0.18" } }, { 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 { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "3 2 3 13 anion", "3 4 5 15 anion", "5 1 7 9 11 12 rings" } } }, count { heavy-atom 15, 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 } } }