PC-Compounds ::= { { id { id cid 4943 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13 }, aid2 { 6, 31, 4, 9, 10, 14, 5, 11, 12, 15, 6, 7, 6, 8, 13, 16, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -14, 10, -4 }, { -25116, 10, -4 }, { 25118, 10, -4 }, { -12079, 10, -4 }, { 1208, 10, -3 }, { -1, 10, -4 }, { -12077, 10, -4 }, { 12083, 10, -4 }, { -33461, 10, -4 }, { -33471, 10, -4 }, { 33463, 10, -4 }, { 33472, 10, -4 }, { 4, 10, -4 }, { -23609, 10, -4 }, { 23371, 10, -4 }, { -21353, 10, -4 }, { 21359, 10, -4 }, { -3658, 10, -3 }, { -42521, 10, -4 }, { -27738, 10, -4 }, { -27762, 10, -4 }, { -42543, 10, -4 }, { -36566, 10, -4 }, { 3661, 10, -3 }, { 42501, 10, -4 }, { 27727, 10, -4 }, { 27742, 10, -4 }, { 4251, 10, -3 }, { 3662, 10, -3 }, { 5, 10, -4 }, { -6389, 10, -4 } }, y { { 19782, 10, -4 }, { 6448, 10, -4 }, { 6452, 10, -4 }, { -834, 10, -4 }, { -829, 10, -4 }, { 6142, 10, -4 }, { -14783, 10, -4 }, { -14778, 10, -4 }, { 3535, 10, -4 }, { 3539, 10, -4 }, { 354, 10, -3 }, { 354, 10, -3 }, { -21755, 10, -4 }, { 17288, 10, -4 }, { 17281, 10, -4 }, { -20441, 10, -4 }, { -20433, 10, -4 }, { -6951, 10, -4 }, { 9694, 10, -4 }, { 5801, 10, -4 }, { 5845, 10, -4 }, { 968, 10, -3 }, { -6952, 10, -4 }, { -6938, 10, -4 }, { 973, 10, -3 }, { 5777, 10, -4 }, { 5777, 10, -4 }, { 9731, 10, -4 }, { -6937, 10, -4 }, { -32616, 10, -4 }, { 22874, 10, -4 } }, z { { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { 12608, 10, -4 }, { -12601, 10, -4 }, { -12607, 10, -4 }, { 12602, 10, -4 }, { -2, 10, -4 }, { 131, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { 4, 10, -4 }, { 1314, 10, -3 }, { 12731, 10, -4 }, { 21672, 10, -4 }, { -21664, 10, -4 }, { -12696, 10, -4 }, { -13154, 10, -4 }, { -13126, 10, -4 }, { -12741, 10, -4 }, { -21671, 10, -4 }, { 2167, 10, -3 }, { 12729, 10, -4 }, { 13119, 10, -4 }, { -2, 10, -4 }, { -6653, 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 "0000134F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 362884, 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 { "10219947 1 18334856104077900745", "10980938 120 18339081484598640091", "11132069 177 18411692201372350736", "11206711 2 18193271012712132839", "11543360 7 15697709402186595937", "12382932 28 18410570703880898370", "12423570 1 11957147712189346771", "124424 183 17313370215297638009", "12491281 212 16702036257006666195", "13380535 21 18338813263548581159", "13380535 76 18410846668330633059", "13538477 17 18041276668766845442", "13705890 14 15267340734370058284", "14289901 80 15719402770892451889", "14897335 6 18340193146388482422", "14993402 34 18409166640411952893", "15309172 13 18409453587409029195", "15310529 11 16732984253637997756", "16945 1 18410575088958163140", "17846911 113 18340474621575981976", "18186145 218 18131635573260717736", "193761 8 17689717884140005633", "20645476 183 17749398121555795710", "20653085 51 16773806899931891883", "22802520 49 18058748956409514870", "23235685 24 18410859858174731364", "2334 1 17978227493216527652", "23402539 116 18201995504603418388", "23402655 69 18267285566376674253", "23463225 33 18260823774593442698", "23493267 7 17603875450821115168", "23559900 14 18271256006218016972", "2748010 2 18123468551129050428", "276578 36 18341060631045291770", "3071541 236 18263351645967164986", "369184 2 15936405658646914308", "528886 8 18411418418687407074", "53812653 166 18343580767488355866", "63268167 104 18341887451262984923", "6333449 129 18271803583307098706", "7364860 26 18057319479555950702", "81228 2 17979070818635402275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 558, 10, -2 }, { 168, 10, -2 }, { 111, 10, -2 }, { 0, 10, 0 }, { 71, 10, -2 }, { 0, 10, 0 }, { -174, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -18, 10, -2 }, { 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 { 532106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1543, 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 { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.53", "13 -0.15", "16 0.15", "17 0.15", "2 0.14", "3 0.14", "30 0.15", "31 0.45", "4 -0.14", "5 -0.14", "6 0.08", "7 -0.15", "8 -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 { 2, 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 1 donor", "3 2 9 10 hydrophobe", "3 3 11 12 hydrophobe", "6 4 5 6 7 8 13 rings" } } }, count { heavy-atom 13, 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 2 } } }