PC-Compound ::= { id { id cid 29982893 }, 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, 28 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 3, 12, 18, 4, 6, 14, 5, 7, 8, 15, 16, 17, 10, 19, 11, 20, 10, 11, 13, 21, 22, 23, 24, 25, 26, 27, 28 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 6, bottom 4, below 14, 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, 28 }, conformers { { x { { 16073, 10, -4 }, { 31296, 10, -4 }, { 22571, 10, -4 }, { 12151, 10, -4 }, { -2047, 10, -4 }, { 30907, 10, -4 }, { -718, 10, -3 }, { -10532, 10, -4 }, { -29278, 10, -4 }, { -20795, 10, -4 }, { -24147, 10, -4 }, { 24819, 10, -4 }, { -43837, 10, -4 }, { 17855, 10, -4 }, { 3645, 10, -3 }, { 24469, 10, -4 }, { 38132, 10, -4 }, { 3992, 10, -3 }, { -978, 10, -4 }, { -6711, 10, -4 }, { -24697, 10, -4 }, { -30659, 10, -4 }, { 15715, 10, -4 }, { 22392, 10, -4 }, { 31611, 10, -4 }, { -49214, 10, -4 }, { -48065, 10, -4 }, { -45601, 10, -4 } }, y { { -17927, 10, -4 }, { 3437, 10, -4 }, { 5255, 10, -4 }, { -6143, 10, -4 }, { -3264, 10, -4 }, { 4947, 10, -4 }, { 881, 10, -3 }, { -12583, 10, -4 }, { 2251, 10, -4 }, { 11569, 10, -4 }, { -9825, 10, -4 }, { 8267, 10, -4 }, { 5206, 10, -4 }, { 15102, 10, -4 }, { -4455, 10, -4 }, { 5894, 10, -4 }, { 13179, 10, -4 }, { 8716, 10, -4 }, { 16159, 10, -4 }, { -22026, 10, -4 }, { 2097, 10, -3 }, { -17166, 10, -4 }, { 2647, 10, -4 }, { 18926, 10, -4 }, { 6955, 10, -4 }, { 1663, 10, -4 }, { 339, 10, -4 }, { 15959, 10, -4 } }, z { { -46, 10, -2 }, { 8506, 10, -4 }, { -3111, 10, -4 }, { -3233, 10, -4 }, { -1943, 10, -4 }, { -15856, 10, -4 }, { -6678, 10, -4 }, { 4037, 10, -4 }, { 55, 10, -3 }, { -5432, 10, -4 }, { 5284, 10, -4 }, { 20594, 10, -4 }, { 1882, 10, -4 }, { -2574, 10, -4 }, { -16877, 10, -4 }, { -24672, 10, -4 }, { -1607, 10, -3 }, { 7155, 10, -4 }, { -11713, 10, -4 }, { 7828, 10, -4 }, { -9244, 10, -4 }, { 9956, 10, -4 }, { 22892, 10, -4 }, { 19938, 10, -4 }, { 2908, 10, -3 }, { -6969, 10, -4 }, { 10738, 10, -4 }, { 2992, 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 "01C980AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31315, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "107287 299 18272100382801013870", "10857977 72 18334575780358049777", "11031198 65 18201442458485664710", "11132069 177 18408600375102358053", "11543360 7 16200137812447700677", "12251169 10 17676199182739563672", "12932764 1 18060701675948475423", "13538477 17 17458347493366918850", "15669948 3 18041284386406578775", "15775835 57 17989200469159176158", "16945 1 18409167740155559237", "17846911 113 18335133185725138713", "18186145 218 17632579323193491641", "19026448 4 17203332230114657263", "20528008 55 18413106152341418631", "20559304 39 17603300432315546964", "20645464 45 18130498716828882699", "20653085 51 16343431622145062545", "22445834 79 16226313838034816096", "230 275 18261949657109322006", "23048698 100 16443346476748578405", "23402539 116 18188195568522758423", "23559900 14 18261114015340220966", "23598294 1 17823426078668744339", "2748010 2 17972034743534545309", "3248919 1 18187080654815224191", "4072396 5 17604133841145058321", "449060 62 18337682927330327423", "474 4 16199571628199062424", "53812653 166 18343581854136226048", "7364860 26 18199465459365100582", "81228 2 17624409075505196102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 63, 10, -1 }, { 135, 10, -2 }, { 13, 10, -1 }, { 238, 10, -2 }, { 9, 10, -2 }, { -51, 10, -2 }, { 9, 10, -1 }, { -132, 10, -2 }, { -5, 10, -2 }, { 19, 10, -2 }, { -139, 10, -2 }, { -34, 10, -2 }, { -69, 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 { 522302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1513, 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, 17, 15, 7, 2, 9, 13, 18, 11, 5, 12, 8, 4, 16, 10, 3, 14, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.27", "13 0.14", "18 0.36", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "3 0.33", "4 0.42", "5 0.09", "7 -0.15", "8 -0.15", "9 -0.14" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 5 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 7 } }