PC-Compounds ::= { { id { id cid 67858075 }, 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, 29 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, 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, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 7, 14, 8, 15, 15, 17, 29, 17, 7, 10, 12, 9, 9, 11, 18, 11, 19, 20, 13, 21, 17, 22, 23, 24, 25, 16, 26, 27, 28 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 21, right 13, rtop 17, rbottom 22, parity any, type planar } }, 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, 29 }, conformers { { x { { 834, 10, -3 }, { -34294, 10, -4 }, { -34515, 10, -4 }, { 49988, 10, -4 }, { 5031, 10, -3 }, { 7105, 10, -4 }, { 974, 10, -4 }, { -20719, 10, -4 }, { -12939, 10, -4 }, { -676, 10, -4 }, { -14587, 10, -4 }, { 21613, 10, -4 }, { 29621, 10, -4 }, { 1144, 10, -4 }, { -40357, 10, -4 }, { -5525, 10, -3 }, { 44242, 10, -4 }, { -1836, 10, -3 }, { 3941, 10, -4 }, { -20589, 10, -4 }, { 2589, 10, -3 }, { 2559, 10, -3 }, { 8563, 10, -4 }, { -5056, 10, -4 }, { -4571, 10, -4 }, { -57807, 10, -4 }, { -59851, 10, -4 }, { -5905, 10, -3 }, { 5975, 10, -3 } }, y { { -19119, 10, -4 }, { 1947, 10, -4 }, { 3414, 10, -4 }, { -1706, 10, -4 }, { 8833, 10, -4 }, { 4839, 10, -4 }, { -7678, 10, -4 }, { 2894, 10, -4 }, { -8649, 10, -4 }, { 16382, 10, -4 }, { 1541, 10, -3 }, { 6116, 10, -4 }, { 1691, 10, -4 }, { -31416, 10, -4 }, { 2313, 10, -4 }, { 1208, 10, -4 }, { 352, 10, -3 }, { -18037, 10, -4 }, { 26217, 10, -4 }, { 24441, 10, -4 }, { 1132, 10, -3 }, { -3333, 10, -4 }, { -39443, 10, -4 }, { -32087, 10, -4 }, { -33178, 10, -4 }, { -8234, 10, -4 }, { 1375, 10, -4 }, { 9676, 10, -4 }, { -743, 10, -4 } }, z { { 3572, 10, -4 }, { 595, 10, -3 }, { -1741, 10, -3 }, { -15344, 10, -4 }, { 4885, 10, -4 }, { 5038, 10, -4 }, { 4452, 10, -4 }, { 5648, 10, -4 }, { 4757, 10, -4 }, { 5933, 10, -4 }, { 6235, 10, -4 }, { 4736, 10, -4 }, { -5194, 10, -4 }, { 3027, 10, -4 }, { -6714, 10, -4 }, { -5312, 10, -4 }, { -426, 10, -3 }, { 435, 10, -3 }, { 6396, 10, -4 }, { 6936, 10, -4 }, { 13279, 10, -4 }, { -13929, 10, -4 }, { 2347, 10, -4 }, { -5979, 10, -4 }, { 12204, 10, -4 }, { -441, 10, -4 }, { -15233, 10, -4 }, { 454, 10, -4 }, { -15224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B6E9B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583859, 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 { 30504, 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 { "106641 1 8646474224743359021", "10693767 8 18059847325412915119", "10756046 5 18053102817828904125", "11401426 45 18341327863836660680", "11796584 16 14764349344982604245", "12119455 92 17748821921390629486", "12251169 10 8934995988777541505", "12555020 224 18339933632286587726", "12670543 26 18340768143978240437", "12969540 114 18263066838153556204", "13052359 8 18262237845115291514", "13288520 33 16200435771139654173", "13533116 47 18341888551350061146", "13583140 156 17023193768226857408", "14420673 8 9795812361422627060", "14911166 2 18411981381710502449", "14993402 34 18261397758259922416", "15048467 5 13406797735477399436", "15163728 17 16878794764031700575", "16945 1 18411974759113531993", "18186145 218 18339913913595651441", "187816 3 18341896302821550792", "19784866 140 18131632253620074823", "200 152 16774081773617838344", "20344682 1 17821723936348519957", "20645476 183 17603868956973151042", "20645477 70 18187925011089592370", "20871999 31 18266176330088403838", "21029758 11 18131069363501440024", "21344244 181 17846510235147600679", "21501502 16 18123187896802330049", "21637258 2 15410605961292583221", "22713019 99 18130790070325306558", "2297311 6 9222961400144315520", "23114952 82 17826500077320476759", "231179 274 17530680996267361606", "23402539 116 18201721734539703592", "23402655 69 18340478968563043733", "23419403 2 16985463047092835779", "23493267 7 17603866719342493929", "23557571 272 16877953741454235689", "23559900 14 18270969046404512536", "25147074 1 18125440800512222913", "266924 87 18265896848008264380", "2748010 2 18122903402479382681", "2838139 119 16588008126635686597", "2871803 45 18271806791600176644", "3060560 45 18409158922360853783", "3071541 37 18261671476251526571", "33382 64 15554454002286525191", "366044 4 18408603681963594530", "3759504 43 17894914074175661531", "4072396 5 18188192235380119688", "4175511 318 17748826340700889500", "4990 188 17917713495680596780", "57003041 33 18335139778088559445", "58779409 54 18268425926478689266", "58779409 8 18336264660136151823", "633830 44 18201712977127767457", "69090 78 17775567550542408718", "81539 233 17894628119700963970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 969, 10, -2 }, { 19, 10, -1 }, { 107, 10, -2 }, { 169, 10, -2 }, { 182, 10, -2 }, { 38, 10, -2 }, { -232, 10, -2 }, { 425, 10, -2 }, { 23, 10, -2 }, { -5, 10, -1 }, { -8, 10, -2 }, { -9, 10, -2 }, { 16, 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 { 665938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 181, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 19, 66, 31, 14, 58, 47, 72, 70, 49, 22, 44, 26, 73, 7, 50, 65, 32, 8, 67, 56, 68, 15, 52, 23, 9, 53, 18, 34, 46, 54, 38, 74, 40, 71, 60, 51, 63, 64, 27, 61, 11, 69, 28, 48, 35, 75, 16, 13, 20, 10, 30, 33, 42, 36, 45, 57, 3, 1, 41, 55, 25, 62, 21, 5, 37, 59, 12, 43, 17, 29, 24, 39, 2, 4 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.14", "14 0.28", "15 0.66", "16 0.06", "17 0.71", "18 0.15", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "29 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.03", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 17 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }