PC-Compounds ::= { { id { id cid 21492325 }, 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 { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 3, 4, 5, 9, 12, 24, 28, 13, 17, 23, 8, 9, 11, 10, 12, 14, 13, 18, 15, 19, 16, 15, 16, 20, 21, 22, 25, 26, 27 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, 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, 25, 26, 27, 28 }, conformers { { x { { -27488, 10, -4 }, { 8924, 10, -4 }, { -26805, 10, -4 }, { -40727, 10, -4 }, { -22339, 10, -4 }, { 39721, 10, -4 }, { -2066, 10, -4 }, { 6546, 10, -4 }, { -15953, 10, -4 }, { 20433, 10, -4 }, { 3459, 10, -4 }, { 1022, 10, -4 }, { 2575, 10, -3 }, { -21268, 10, -4 }, { 17281, 10, -4 }, { -12798, 10, -4 }, { 46308, 10, -4 }, { 27224, 10, -4 }, { -2437, 10, -4 }, { -31953, 10, -4 }, { 21117, 10, -4 }, { -171, 10, -2 }, { 45278, 10, -4 }, { 3311, 10, -4 }, { 43395, 10, -4 }, { 44234, 10, -4 }, { 57146, 10, -4 }, { -31897, 10, -4 } }, y { { 12036, 10, -4 }, { -34475, 10, -4 }, { 18571, 10, -4 }, { 6282, 10, -4 }, { 21739, 10, -4 }, { 6317, 10, -4 }, { 795, 10, -4 }, { -10432, 10, -4 }, { -1217, 10, -4 }, { -8422, 10, -4 }, { 13701, 10, -4 }, { -23338, 10, -4 }, { 4472, 10, -4 }, { -14112, 10, -4 }, { 1551, 10, -3 }, { -25152, 10, -4 }, { 17722, 10, -4 }, { -16928, 10, -4 }, { 22776, 10, -4 }, { -15986, 10, -4 }, { 25663, 10, -4 }, { -35129, 10, -4 }, { -2056, 10, -4 }, { -4241, 10, -3 }, { 19347, 10, -4 }, { 26782, 10, -4 }, { 16178, 10, -4 }, { 2693, 10, -3 } }, z { { 929, 10, -4 }, { -119, 10, -4 }, { -14009, 10, -4 }, { 2517, 10, -4 }, { 10415, 10, -4 }, { -1888, 10, -4 }, { -32, 10, -4 }, { -273, 10, -4 }, { 578, 10, -4 }, { -888, 10, -4 }, { -406, 10, -4 }, { 1, 10, -2 }, { -1251, 10, -4 }, { 947, 10, -4 }, { -1009, 10, -4 }, { 708, 10, -4 }, { 3682, 10, -4 }, { -1084, 10, -4 }, { -772, 10, -4 }, { 139, 10, -3 }, { -1476, 10, -4 }, { 991, 10, -4 }, { -3313, 10, -4 }, { 205, 10, -4 }, { 14112, 10, -4 }, { -2098, 10, -4 }, { 3482, 10, -4 }, { -15188, 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 "0147F26500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 568923, 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 { 45752, 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 { "10319926 262 18055052506487882024", "10411042 1 17186159211589084966", "10493431 412 18412552019687279145", "10608611 8 18198623431332350144", "10967382 1 18338519642409054034", "11680986 33 18337403629591332163", "12173636 292 18411418440336635412", "12390115 104 18198926849128353040", "13140716 1 18337393734266101322", "13380535 76 18409449180693643955", "13583140 156 16805869771379129848", "14614273 12 18333446551978134149", "15042514 8 17976544132646858234", "15309172 13 18408890624275553656", "16945 1 18050005484914998127", "1741750 31 18412544340496380128", "18186145 218 18340774749796216684", "193761 8 18410577245264406491", "19591789 44 18338524010665483998", "204376 136 18409732863093666672", "20510252 161 18199191861294425530", "20645477 56 18338802324751921592", "20671657 1 18195533592740795278", "20711985 365 18121783000014581956", "212916 134 18271506672718956944", "21524375 3 18335421270192326787", "2334 1 18410294726678831422", "23402539 116 18054502775510153007", "23419403 2 16756575117594223328", "23557571 272 18055368078750882556", "23559900 14 18272375287511625836", "238 59 17611991955779543357", "25 1 18338797810340113669", "257057 1 17260463098690763894", "2748010 2 18338529568289835606", "305870 269 18335981986968514986", "3071541 12 18124320393636631050", "3091708 16 9121756808683225594", "350125 39 18193563487047308113", "43471831 8 18408040714888709482", "53812653 166 18413670227281008984", "54173680 148 17905328777474067770", "5939293 188 17474950926505696051", "633830 44 18058736792719488084", "69090 78 18410571812061627109", "6992083 37 18041845128847206012", "7364860 26 18196937664762790934", "81228 2 17833541680270479947", "84936 182 18057598759561709088", "9709674 26 18200038481475202062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32524, 10, -2 }, { 609, 10, -2 }, { 31, 10, -1 }, { 75, 10, -2 }, { 438, 10, -2 }, { 205, 10, -2 }, { 7, 10, -2 }, { -429, 10, -2 }, { -31, 10, -2 }, { -93, 10, -2 }, { -6, 10, -2 }, { -29, 10, -2 }, { -31, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 694863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1816, 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 "2010.05.05" }, 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 { "23", "1 1.49", "10 -0.15", "11 -0.15", "12 0.08", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.45", "28 0.5", "3 -0.68", "4 -0.65", "5 -0.65", "6 -0.87", "9 -0.01" } }, { 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 { 2, 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 { "9", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 7 8 10 11 13 15 rings", "6 7 8 9 12 14 16 rings" } } }, count { heavy-atom 17, 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 } } }