PC-Compounds ::= { { id { id cid 2148 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13 }, aid2 { 7, 14, 24, 14, 7, 13, 17, 10, 22, 23, 7, 8, 9, 11, 15, 12, 16, 11, 12, 18, 19, 14, 20, 21 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 21, 22, 23, 24 }, conformers { { x { { -10148, 10, -4 }, { -29484, 10, -4 }, { -4923, 10, -3 }, { -14812, 10, -4 }, { 48299, 10, -4 }, { 7829, 10, -4 }, { -6184, 10, -4 }, { 15741, 10, -4 }, { 13355, 10, -4 }, { 34709, 10, -4 }, { 29181, 10, -4 }, { 26796, 10, -4 }, { -29016, 10, -4 }, { -37037, 10, -4 }, { 11617, 10, -4 }, { 7641, 10, -4 }, { -11339, 10, -4 }, { 35243, 10, -4 }, { 31008, 10, -4 }, { -30913, 10, -4 }, { -32157, 10, -4 }, { 52308, 10, -4 }, { 54041, 10, -4 }, { -3493, 10, -3 } }, y { { 16696, 10, -4 }, { -22, 10, -2 }, { -1561, 10, -4 }, { -5907, 10, -4 }, { -4894, 10, -4 }, { 254, 10, -3 }, { 5115, 10, -4 }, { 12569, 10, -4 }, { -9957, 10, -4 }, { -2396, 10, -4 }, { 10101, 10, -4 }, { -12425, 10, -4 }, { -4942, 10, -4 }, { -2738, 10, -4 }, { 22359, 10, -4 }, { -1794, 10, -3 }, { -15067, 10, -4 }, { 17993, 10, -4 }, { -22181, 10, -4 }, { 3373, 10, -4 }, { -1438, 10, -3 }, { -13956, 10, -4 }, { 2371, 10, -4 }, { -764, 10, -4 } }, z { { 8112, 10, -4 }, { -15425, 10, -4 }, { -4268, 10, -4 }, { 587, 10, -3 }, { -5444, 10, -4 }, { 2982, 10, -4 }, { 5909, 10, -4 }, { -2618, 10, -4 }, { 5784, 10, -4 }, { -2617, 10, -4 }, { -5418, 10, -4 }, { 2984, 10, -4 }, { 8357, 10, -4 }, { -4209, 10, -4 }, { -4917, 10, -4 }, { 10427, 10, -4 }, { 3235, 10, -4 }, { -9792, 10, -4 }, { 5273, 10, -4 }, { 15207, 10, -4 }, { 129, 10, -2 }, { -342, 10, -3 }, { -9509, 10, -4 }, { -23457, 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 "0000086400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 416518, 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 { 40653, 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 { "10498660 4 15792553189942579199", "11401426 45 18333730243326761418", "11471102 20 18334015016643228396", "12251169 10 10519982668940016617", "12500047 106 16226052227387403154", "14252887 29 10880004557706176644", "14576447 43 18412541020307623998", "14911166 2 18260833704547261898", "14943859 89 14707208816328930449", "14993402 34 18343585148465955678", "15775835 57 7997967968518394683", "18186145 218 17894347795790922961", "200 152 18413670201379251800", "20201158 50 18260551116815429627", "20361792 2 17846771936368523477", "20645477 70 18114743741880001786", "20671657 53 18408887308819160052", "21119208 17 18408324392961629047", "22485316 2 16702304537690933814", "23402539 116 18201721721723113636", "23402655 69 18260825964884312981", "23557571 272 16917074321756784912", "23559900 14 18337393842183336248", "25 1 17676201351539916291", "2748010 2 17975993268894015842", "4028521 119 16226034583978145271", "42 15 12751242505906813507", "57096353 35 18339375123017802172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26054, 10, -2 }, { 837, 10, -2 }, { 125, 10, -2 }, { 97, 10, -2 }, { 334, 10, -2 }, { 18, 10, -2 }, { 13, 10, -2 }, { -13, 10, -1 }, { 266, 10, -2 }, { -68, 10, -2 }, { -18, 10, -2 }, { 61, 10, -2 }, { 5, 10, -2 }, { -11, 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 { 540962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1482, 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, 6, 9, 5, 10, 4, 7, 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 { "22", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 0.36", "14 0.66", "15 0.15", "16 0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.65", "22 0.4", "23 0.4", "24 0.5", "3 -0.57", "4 -0.73", "5 -0.9", "6 0.09", "7 0.54", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 14 anion", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 3 } } }