PC-Compounds ::= { { id { id cid 54695991 }, 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 }, element { cl, cl, f, f, f, o, o, n, 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, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 18, 22, 17, 17, 17, 14, 32, 11, 11, 12, 15, 10, 11, 14, 13, 23, 24, 17, 25, 26, 18, 19, 16, 16, 27, 28, 20, 21, 29, 22, 30, 22, 31 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -25373, 10, -4 }, { -48615, 10, -4 }, { 41348, 10, -4 }, { 21164, 10, -4 }, { 38279, 10, -4 }, { 1262, 10, -4 }, { 5233, 10, -4 }, { 23209, 10, -4 }, { 1861, 10, -4 }, { -12081, 10, -4 }, { 10161, 10, -4 }, { 31978, 10, -4 }, { -21258, 10, -4 }, { 7455, 10, -4 }, { 28298, 10, -4 }, { 20984, 10, -4 }, { 33163, 10, -4 }, { -27669, 10, -4 }, { -23313, 10, -4 }, { -36131, 10, -4 }, { -31772, 10, -4 }, { -38183, 10, -4 }, { -16387, 10, -4 }, { -1158, 10, -3 }, { 41841, 10, -4 }, { 28095, 10, -4 }, { 38528, 10, -4 }, { 25298, 10, -4 }, { -18538, 10, -4 }, { -41138, 10, -4 }, { -33299, 10, -4 }, { 7322, 10, -4 } }, y { { 4137, 10, -4 }, { 23218, 10, -4 }, { 27974, 10, -4 }, { 23474, 10, -4 }, { 12857, 10, -4 }, { -35757, 10, -4 }, { 3726, 10, -4 }, { -3428, 10, -4 }, { -16015, 10, -4 }, { -16725, 10, -4 }, { -4308, 10, -4 }, { 7491, 10, -4 }, { -6602, 10, -4 }, { -24683, 10, -4 }, { -12684, 10, -4 }, { -23, 10, -1 }, { 18002, 10, -4 }, { 3161, 10, -4 }, { -7144, 10, -4 }, { 12382, 10, -4 }, { 208, 10, -3 }, { 11843, 10, -4 }, { -26646, 10, -4 }, { -16228, 10, -4 }, { 3376, 10, -4 }, { 1211, 10, -3 }, { -11317, 10, -4 }, { -30116, 10, -4 }, { -14734, 10, -4 }, { 20005, 10, -4 }, { 1523, 10, -4 }, { -40398, 10, -4 } }, z { { -28232, 10, -4 }, { 16403, 10, -4 }, { -1473, 10, -4 }, { 5442, 10, -4 }, { 13936, 10, -4 }, { 9737, 10, -4 }, { -17038, 10, -4 }, { -4104, 10, -4 }, { -4248, 10, -4 }, { -977, 10, -3 }, { -9108, 10, -4 }, { -8197, 10, -4 }, { -3522, 10, -4 }, { 4427, 10, -4 }, { 4782, 10, -4 }, { 9071, 10, -4 }, { 2551, 10, -4 }, { -1115, 10, -3 }, { 10264, 10, -4 }, { -4991, 10, -4 }, { 16424, 10, -4 }, { 8796, 10, -4 }, { -7813, 10, -4 }, { -20685, 10, -4 }, { -10652, 10, -4 }, { -17338, 10, -4 }, { 8104, 10, -4 }, { 16028, 10, -4 }, { 16397, 10, -4 }, { -10925, 10, -4 }, { 27172, 10, -4 }, { 15751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342983700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 478656, 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 { 20297, 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 { "10042902 136 12251900361289159216", "10165383 225 17970656067300931382", "10366900 7 17895766075760250183", "10498660 4 16056874711212279833", "11640471 11 18059847334091876663", "12173636 292 17988360472446101055", "12390115 104 18118694450868284324", "12549972 3 16735784525444915413", "12633257 1 18114744811373902867", "12788726 201 17324663552582344022", "12824470 246 12540708019805367621", "13134695 92 17758380894878201038", "13140716 1 18333730199865989682", "13583140 156 15141786466702351838", "13878862 14 18046053862365129317", "14142880 1 18339079414709194781", "14178342 30 17968106372961494939", "14251764 75 18271825522301494393", "14787075 74 17909539902771544127", "14955137 171 18050579447323646978", "15238133 3 17977682917133049297", "15342168 16 18342743992422719333", "15475509 8 17985559853749360102", "15534591 1 17988365965598470231", "17980427 23 17629733735503580442", "1813 80 17339288809684599334", "18186145 218 18412829092485749374", "18219364 16 18261383477324800013", "19049666 15 16809258264737380311", "20510252 161 17470723781423584034", "21033648 29 17313664829133416437", "21041028 32 17688871930439425890", "21475661 188 17904486204034010921", "21503847 285 18129391414315054420", "21731228 192 18334015029259507810", "21756936 100 18200600331695546572", "21864079 5 18130793334664209273", "22182937 141 18195815282481292394", "23557571 272 14619638213204261407", "23559900 14 16226893211943592855", "2748010 2 17749663004826149894", "283562 15 17832699450280269186", "2838139 119 17416957512802481464", "392239 28 18050863396617713003", "469060 322 17752767102550793235", "474 4 18412822473708888209", "49207404 50 18041575688437144739", "495365 180 17970606542191218879", "5895379 119 16770716005100454561", "633830 44 18343868818313353772", "7226269 152 18201718505405046016", "7615 1 17987777653868375911", "7808743 9 17973455583336354412", "81228 2 17610631086670598966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41795, 10, -2 }, { 808, 10, -2 }, { 309, 10, -2 }, { 187, 10, -2 }, { 276, 10, -2 }, { 23, 10, -2 }, { -89, 10, -2 }, { -684, 10, -2 }, { 279, 10, -2 }, { -279, 10, -2 }, { 12, 10, -1 }, { 183, 10, -2 }, { -21, 10, -2 }, { -9, 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 { 87936, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 16, 69, 57, 42, 33, 34, 65, 46, 54, 67, 56, 47, 61, 38, 20, 49, 66, 68, 39, 51, 23, 44, 15, 55, 40, 60, 31, 52, 28, 18, 62, 35, 50, 36, 9, 11, 14, 29, 25, 63, 30, 21, 19, 10, 32, 53, 24, 45, 5, 22, 37, 12, 48, 17, 59, 43, 58, 13, 64, 6, 26, 3, 7, 8, 27, 2, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.28", "11 0.62", "12 0.3", "13 -0.14", "14 0.08", "15 -0.04", "16 -0.15", "17 1.02", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.45", "4 -0.34", "5 -0.34", "6 -0.53", "7 -0.57", "8 -0.47", "9 -0.12" } }, { 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 { 4, 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 { "4", "1 6 donor", "1 7 acceptor", "6 13 18 19 20 21 22 rings", "6 8 9 11 14 15 16 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 3 } } }