PC-Compound ::= { id { id cid 995 }, 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 { c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 2, 3, 7, 4, 8, 5, 9, 6, 10, 6, 15, 16, 11, 17, 12, 18, 13, 19, 14, 20, 13, 21, 14, 22, 23, 24 }, order { single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 { { -7199, 10, -4 }, { 7199, 10, -4 }, { -14123, 10, -4 }, { 14123, 10, -4 }, { -6957, 10, -4 }, { 6954, 10, -4 }, { -15154, 10, -4 }, { 15154, 10, -4 }, { -28173, 10, -4 }, { 28173, 10, -4 }, { -29121, 10, -4 }, { 29122, 10, -4 }, { -35631, 10, -4 }, { 35633, 10, -4 }, { -1214, 10, -3 }, { 12138, 10, -4 }, { -10604, 10, -4 }, { 10605, 10, -4 }, { -33475, 10, -4 }, { 33474, 10, -4 }, { -34858, 10, -4 }, { 34858, 10, -4 }, { -4648, 10, -3 }, { 46481, 10, -4 } }, y { { -393, 10, -3 }, { -393, 10, -3 }, { 8461, 10, -4 }, { 8461, 10, -4 }, { 20453, 10, -4 }, { 20453, 10, -4 }, { -15662, 10, -4 }, { -15661, 10, -4 }, { 8802, 10, -4 }, { 8802, 10, -4 }, { -15182, 10, -4 }, { -15181, 10, -4 }, { -2943, 10, -4 }, { -2943, 10, -4 }, { 30024, 10, -4 }, { 30025, 10, -4 }, { -25534, 10, -4 }, { -25533, 10, -4 }, { 18309, 10, -4 }, { 1831, 10, -3 }, { -24405, 10, -4 }, { -24404, 10, -4 }, { -2517, 10, -4 }, { -2517, 10, -4 } }, z { { -6, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { 9, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 12, 10, -4 }, { 9, 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 "000003E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 475035, 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 { 15272, 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 { "10608611 8 18410851066377001248", "10618630 7 18410012126272690902", "10967382 1 18266740362262521350", "11132069 177 18411694383400399088", "11471102 20 18410288138198707205", "11769659 78 18410851062081787110", "12032990 46 18410579482709804387", "12382932 28 18413388722070585810", "13140716 1 18338797814566515994", "13221675 6 18410575088958189126", "14144814 61 18411419505377507939", "14325111 11 18410855460133572960", "15196674 1 18410855464423168070", "15375462 189 18259987041680751843", "15442244 35 18266741268743421946", "15536298 74 18343584070713961960", "16945 1 18410856563935016704", "17844478 74 17967821535188661677", "17990270 104 18337107985437832011", "200 152 18059846294984052343", "20201158 50 18409165523741613155", "20510252 161 18128816348132687288", "20645477 70 18119520192674802143", "20871998 184 18201998776872444047", "21267235 1 18410583885051503654", "21501502 16 18410858754373417536", "21501925 9 18410845586204180730", "22721475 48 18410859862469666181", "2334 1 18410293631171890658", "23402539 116 18342163436823267559", "23463225 33 18409730659891196076", "23552423 10 18262521519040767773", "23559900 14 18268705014276126362", "2748010 2 18411133653760407950", "3312278 4 18410014333759300008", "335352 9 18122626050370485341", "34934 24 18410845568818485602", "5104073 3 18410856559650392034", "528886 8 18411695500033958194", "53812653 166 18271239534053104976", "63268167 104 18410859884171460185", "7364860 26 18197779005953929200", "8809292 202 18260834820890872355", "9709674 26 18411704283242598158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28811, 10, -2 }, { 553, 10, -2 }, { 214, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { 0, 10, 0 }, { -154, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 652127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "5 -0.15", "6 -0.15", "7 -0.15", "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 { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "6 1 2 3 4 5 6 rings", "6 1 3 7 9 11 13 rings", "6 2 4 8 10 12 14 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 1 } }