PC-Compounds ::= { { id { id cid 5310971 }, 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, 26, 27 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12 }, aid2 { 5, 13, 13, 7, 10, 11, 12, 13, 27, 6, 7, 12, 8, 9, 14, 15, 16, 10, 17, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 12, parity counterclockwise, 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, 26, 27 }, conformers { { x { { 12722, 10, -4 }, { 35237, 10, -4 }, { -18582, 10, -4 }, { 23824, 10, -4 }, { 2648, 10, -4 }, { -8137, 10, -4 }, { -3998, 10, -4 }, { -19046, 10, -4 }, { -14804, 10, -4 }, { -24753, 10, -4 }, { -20757, 10, -4 }, { 10628, 10, -4 }, { 25019, 10, -4 }, { -3842, 10, -4 }, { -2503, 10, -4 }, { 549, 10, -4 }, { -15006, 10, -4 }, { -27052, 10, -4 }, { -22723, 10, -4 }, { -7543, 10, -4 }, { -35623, 10, -4 }, { -23258, 10, -4 }, { -16368, 10, -4 }, { -31501, 10, -4 }, { 7319, 10, -4 }, { 11046, 10, -4 }, { 31601, 10, -4 } }, y { { 7984, 10, -4 }, { 9441, 10, -4 }, { 2648, 10, -4 }, { -10812, 10, -4 }, { -2201, 10, -4 }, { -1258, 10, -4 }, { 309, 10, -4 }, { -11671, 10, -4 }, { 12601, 10, -4 }, { -9147, 10, -4 }, { 14505, 10, -4 }, { -15184, 10, -4 }, { 2785, 10, -4 }, { -2642, 10, -4 }, { -8199, 10, -4 }, { 8921, 10, -4 }, { -21835, 10, -4 }, { -10922, 10, -4 }, { 1342, 10, -3 }, { 20531, 10, -4 }, { -7771, 10, -4 }, { -18012, 10, -4 }, { 23364, 10, -4 }, { 16602, 10, -4 }, { -22884, 10, -4 }, { -19465, 10, -4 }, { -16994, 10, -4 } }, z { { -2926, 10, -4 }, { 1106, 10, -4 }, { 11692, 10, -4 }, { 1961, 10, -4 }, { -756, 10, -4 }, { -11768, 10, -4 }, { 13035, 10, -4 }, { -8817, 10, -4 }, { -10895, 10, -4 }, { 5235, 10, -4 }, { 3138, 10, -4 }, { -1236, 10, -4 }, { 23, 10, -3 }, { -21751, 10, -4 }, { 19796, 10, -4 }, { 181, 10, -2 }, { -9474, 10, -4 }, { -16276, 10, -4 }, { -18439, 10, -4 }, { -13018, 10, -4 }, { 4651, 10, -4 }, { 11527, 10, -4 }, { 7896, 10, -4 }, { 2387, 10, -4 }, { 5779, 10, -4 }, { -11308, 10, -4 }, { 404, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005109FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 385842, 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 { 25374, 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 13537711950874583695", "12932764 1 18335145245877215830", "13024252 1 16081083788318404525", "15310529 11 18341892982780046019", "15557651 10 13829866664172049715", "15775835 57 18272656752890852704", "16945 1 18340775952144251839", "20525323 117 18408037429037715597", "20645464 45 17531527590198189192", "20653085 51 18196086638594363285", "21501502 16 18334571296201326122", "23235685 24 16056609728820171843", "23402539 116 17676757786196864803", "2748010 2 18335981961235569734", "3248919 1 17417807297376505542", "369184 2 18260546697388767531", "5084963 1 18341890835449326798", "528886 8 18410845551643923696", "8030462 33 16773789256280099262" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24583, 10, -2 }, { 405, 10, -2 }, { 146, 10, -2 }, { 114, 10, -2 }, { 284, 10, -2 }, { 4, 10, -2 }, { -3, 10, -2 }, { -5, 10, -1 }, { -28, 10, -2 }, { -25, 10, -2 }, { 15, 10, -2 }, { -62, 10, -2 }, { -5, 10, -2 }, { -3, 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 { 531958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1321, 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 "2010.07.16" }, 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 { "11", "1 -0.43", "10 0.27", "11 0.27", "12 0.3", "13 0.78", "2 -0.57", "27 0.37", "3 -0.81", "4 -0.73", "5 0.28", "7 0.27" } }, { 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 { 16, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 1 4 5 12 13 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 2 } } }