PC-Compounds ::= { { id { id cid 21494912 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 7, 9, 16, 34, 16, 5, 12, 16, 17, 10, 11, 7, 8, 18, 19, 20, 21, 15, 22, 23, 13, 14, 13, 24, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 16, below 17, parity any, type tetrahedral } }, 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 { { 22536, 10, -4 }, { -53692, 10, -4 }, { -36072, 10, -4 }, { -32055, 10, -4 }, { -17651, 10, -4 }, { 45074, 10, -4 }, { 31017, 10, -4 }, { 54715, 10, -4 }, { 9296, 10, -4 }, { -11676, 10, -4 }, { -10152, 10, -4 }, { -34571, 10, -4 }, { 1797, 10, -4 }, { 3322, 10, -4 }, { 68639, 10, -4 }, { -40527, 10, -4 }, { -3616, 10, -3 }, { 44742, 10, -4 }, { 48648, 10, -4 }, { 31104, 10, -4 }, { 27678, 10, -4 }, { 51011, 10, -4 }, { 55289, 10, -4 }, { -17369, 10, -4 }, { -14637, 10, -4 }, { -28385, 10, -4 }, { -45042, 10, -4 }, { -32242, 10, -4 }, { 6401, 10, -4 }, { 8728, 10, -4 }, { 72781, 10, -4 }, { 75383, 10, -4 }, { 68453, 10, -4 }, { -58926, 10, -4 } }, y { { -7749, 10, -4 }, { 464, 10, -3 }, { 5759, 10, -4 }, { -1593, 10, -4 }, { -3222, 10, -4 }, { -1662, 10, -4 }, { 3395, 10, -4 }, { 9819, 10, -4 }, { -6256, 10, -4 }, { -15806, 10, -4 }, { 7845, 10, -4 }, { 7864, 10, -4 }, { -17324, 10, -4 }, { 633, 10, -3 }, { 4706, 10, -4 }, { 3254, 10, -4 }, { -11429, 10, -4 }, { -854, 10, -3 }, { -7614, 10, -4 }, { 9827, 10, -4 }, { 9219, 10, -4 }, { 15815, 10, -4 }, { 16444, 10, -4 }, { -24534, 10, -4 }, { 17722, 10, -4 }, { 5005, 10, -4 }, { 7532, 10, -4 }, { 18268, 10, -4 }, { -27149, 10, -4 }, { 15147, 10, -4 }, { -109, 10, -3 }, { 13095, 10, -4 }, { -168, 10, -3 }, { 7794, 10, -4 } }, z { { -632, 10, -3 }, { -1791, 10, -4 }, { -15998, 10, -4 }, { 6946, 10, -4 }, { 3449, 10, -4 }, { -996, 10, -4 }, { -3914, 10, -4 }, { 1849, 10, -4 }, { -3098, 10, -4 }, { 4153, 10, -4 }, { -53, 10, -3 }, { 18868, 10, -4 }, { 88, 10, -3 }, { -3804, 10, -4 }, { 5181, 10, -4 }, { -4874, 10, -4 }, { 9616, 10, -4 }, { 7549, 10, -4 }, { -9491, 10, -4 }, { -1279, 10, -3 }, { 4773, 10, -4 }, { 10245, 10, -4 }, { -6866, 10, -4 }, { 7235, 10, -4 }, { -1189, 10, -4 }, { 27448, 10, -4 }, { 22067, 10, -4 }, { 16335, 10, -4 }, { 1448, 10, -4 }, { -7116, 10, -4 }, { -3131, 10, -4 }, { 7166, 10, -4 }, { 14071, 10, -4 }, { -9464, 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 "0147FC8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 366925, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 18336263539344099942", "10968037 39 9871746901993796736", "11089746 13 17632573877765752264", "11132069 177 18334864921877920150", "11287383 113 13901901233317383162", "11401426 45 18409166614684269087", "11543360 7 16056879134722548246", "12119455 92 18130787867402911310", "12236239 1 17775568607135986013", "124424 183 16732986435845257605", "12507557 5 18333736844296200721", "12596602 18 16515689983203327952", "12714333 28 17131832071181392112", "13403585 85 16732978734942866980", "13533116 47 18271240522629111306", "13583140 156 17095525114557858305", "13675066 3 17385729101523495498", "13740256 8 10663807602999577293", "1420 363 10303814294011259236", "14251718 22 14549017697927693604", "14350574 20 10159696902453805986", "15048467 5 16343708711865250945", "17834072 33 15913326901390959612", "17834076 25 18273214205286005196", "19026448 5 16916791716987436191", "19489759 90 16732980929491553205", "200 152 16917349242507711526", "20281389 69 18261108595829919548", "20300324 65 16917072144092106817", "204376 136 18408609170958341166", "20645477 56 18260829315348986086", "20871999 31 15339119009826637443", "2297311 6 9223238472568641810", "23035841 295 12967132717679481588", "23402539 116 18410568517932481270", "23402655 69 17274826805078948929", "23559900 14 18267608878619428310", "26918003 58 16153428354922941072", "2767999 5 18201717367011449536", "351380 3 8142088645968916200", "3545911 37 18408042914481222390", "366044 4 18409449189099105106", "4463277 17 9727636107042159334", "5104073 3 17896324610545138889", "69474 34 18260264192142775756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 1285, 10, -2 }, { 125, 10, -2 }, { 109, 10, -2 }, { 1701, 10, -2 }, { 45, 10, -2 }, { -16, 10, -2 }, { -481, 10, -2 }, { -108, 10, -2 }, { -4, 10, -2 }, { -16, 10, -2 }, { -124, 10, -2 }, { -25, 10, -2 }, { 13, 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 { 628695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 52, 51, 7, 3, 30, 49, 40, 29, 46, 47, 37, 26, 34, 17, 8, 18, 21, 27, 53, 12, 31, 35, 20, 10, 11, 19, 41, 15, 45, 4, 22, 54, 42, 14, 38, 28, 24, 50, 33, 43, 48, 13, 23, 2, 44, 39, 9, 5, 16, 32, 6, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.15", "11 -0.15", "13 -0.15", "14 -0.15", "16 0.66", "2 -0.65", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.5", "4 0.2", "5 -0.14", "7 0.28", "9 0.08" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 16 anion", "6 5 9 10 11 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }