PC-Compounds ::= { { id { id cid 12408761 }, 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, 30, 31, 32, 33, 34 }, element { o, o, o, n, n, c, c, c, c, c, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 11, 16, 8, 16, 25, 10, 28, 29, 7, 9, 12, 11, 13, 9, 10, 11, 14, 23, 15, 24, 15, 26, 27, 17, 18, 19, 20, 30, 21, 31, 22, 32, 22, 33, 34 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -8129, 10, -4 }, { -27116, 10, -4 }, { 17836, 10, -4 }, { 9909, 10, -4 }, { -249, 10, -4 }, { -26984, 10, -4 }, { -31894, 10, -4 }, { -3456, 10, -4 }, { -12503, 10, -4 }, { -8012, 10, -4 }, { -22701, 10, -4 }, { -35839, 10, -4 }, { -45696, 10, -4 }, { -49576, 10, -4 }, { -54499, 10, -4 }, { 19761, 10, -4 }, { 33698, 10, -4 }, { 43247, 10, -4 }, { 3663, 10, -3 }, { 5632, 10, -3 }, { 49705, 10, -4 }, { 5955, 10, -3 }, { -32242, 10, -4 }, { -49793, 10, -4 }, { 12256, 10, -4 }, { -56437, 10, -4 }, { -65197, 10, -4 }, { -4814, 10, -4 }, { 9181, 10, -4 }, { 40885, 10, -4 }, { 29316, 10, -4 }, { 63986, 10, -4 }, { 5224, 10, -3 }, { 69733, 10, -4 } }, y { { -23004, 10, -4 }, { 26738, 10, -4 }, { 16886, 10, -4 }, { -2875, 10, -4 }, { 2378, 10, -3 }, { -9025, 10, -4 }, { 3959, 10, -4 }, { 57, 10, -4 }, { -11593, 10, -4 }, { 12649, 10, -4 }, { 15332, 10, -4 }, { -19731, 10, -4 }, { 6267, 10, -4 }, { -17396, 10, -4 }, { -4415, 10, -4 }, { 5773, 10, -4 }, { 747, 10, -4 }, { 5481, 10, -4 }, { -8508, 10, -4 }, { 744, 10, -4 }, { -13245, 10, -4 }, { -862, 10, -3 }, { -29946, 10, -4 }, { 16296, 10, -4 }, { -12656, 10, -4 }, { -25703, 10, -4 }, { -2605, 10, -4 }, { 32806, 10, -4 }, { 23019, 10, -4 }, { 12727, 10, -4 }, { -12111, 10, -4 }, { 4338, 10, -4 }, { -20484, 10, -4 }, { -12298, 10, -4 } }, z { { 1046, 10, -4 }, { -3308, 10, -4 }, { 6998, 10, -4 }, { -2348, 10, -4 }, { -4687, 10, -4 }, { 685, 10, -4 }, { -449, 10, -4 }, { -1832, 10, -4 }, { 45, 10, -4 }, { -2949, 10, -4 }, { -2311, 10, -4 }, { 2451, 10, -4 }, { 179, 10, -4 }, { 3072, 10, -4 }, { 1936, 10, -4 }, { 2125, 10, -4 }, { 961, 10, -4 }, { 9716, 10, -4 }, { -8836, 10, -4 }, { 8626, 10, -4 }, { -9926, 10, -4 }, { -1195, 10, -4 }, { 3362, 10, -4 }, { -678, 10, -4 }, { -3825, 10, -4 }, { 4442, 10, -4 }, { 242, 10, -3 }, { -5325, 10, -4 }, { -8224, 10, -4 }, { 17451, 10, -4 }, { -16, 10, -1 }, { 1543, 10, -3 }, { -17617, 10, -4 }, { -2053, 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 "00BD57B900000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872279, 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 { 45695, 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 { "10 15 18271794771073275768", "10319926 262 18267283367390062802", "10411042 1 18192433189869570291", "105312 117 17678723541283855821", "11128504 68 16877950455535164158", "11524674 6 16917067763062519886", "12011746 2 18408316675533015821", "12107183 9 17539960681285211818", "12236239 1 17312822663002225134", "12403259 415 18272927211313547944", "13140716 1 18264778830083542473", "13288520 33 18408605872739624727", "13402501 40 18343023285382165246", "13533116 47 14692579780310551502", "13675066 3 18130783473561572976", "13862211 1 18336545010305859727", "14341114 176 18343024406131051392", "14386348 63 18273216387461791966", "14528608 73 11025796517867238490", "15196674 1 18337673117556620301", "17492 89 17905609153140052411", "17804303 29 18411139155756140169", "17844677 252 18411423899651615952", "1813 80 17676485077248308388", "18927931 339 18409452496809375311", "19141452 34 18059573637016459935", "200 152 17274820246653260291", "20028762 73 18201155580836709359", "20374829 77 18335420174964947818", "20645477 70 17274826805796491078", "21033648 29 17560503037231110360", "21033650 10 17752507373220037724", "21065201 7 18336260146636395274", "21236236 1 18341050731646957553", "21267235 1 18335990830142621155", "21279426 13 18196092148873919462", "21623969 137 17632579332131761638", "21682296 61 17845664637912585278", "2297311 6 18411427193695976508", "23175994 123 17489870431827462536", "23402539 116 18412820313620179591", "23557571 272 18341338799213663212", "23559900 14 18411694421865622905", "23845131 108 17477219232401940521", "239999 70 18342740715805784102", "3004659 81 18259708908868819414", "335352 9 18408886235747210421", "34797466 226 18131082567185566700", "350125 39 18410577305225007164", "4214541 1 18411138009147630160", "4325135 7 18260269690122615412", "4340502 62 14979687619430176991", "5104073 3 18339363070938656609", "542803 24 13614521870290870386", "59755656 215 18336262353996897567", "9709674 26 18266178520458297722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1323, 10, -2 }, { 219, 10, -2 }, { 82, 10, -2 }, { 854, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { -453, 10, -2 }, { 111, 10, -2 }, { -182, 10, -2 }, { -16, 10, -2 }, { 74, 10, -2 }, { -2, 10, -2 }, { 109, 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 { 951644, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2219, 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 { 6, 5, 2, 3, 4, 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 { "34", "1 -0.57", "10 0.11", "11 0.47", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.54", "5 -0.9", "6 0.09", "7 0.09", "8 0.12", "9 0.47" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 6 7 12 13 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 20 } } }