PC-Compound ::= { id { id cid 4794226 }, 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, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 10, 11, 5, 11, 28, 10, 11, 14, 6, 7, 10, 8, 24, 25, 9, 12, 9, 26, 27, 13, 15, 29, 16, 30, 17, 31, 32, 16, 33, 34, 18, 19, 20, 35, 21, 36, 22, 23, 22, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 10, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -4134, 10, -4 }, { 7804, 10, -4 }, { -12266, 10, -4 }, { 5535, 10, -4 }, { -17233, 10, -4 }, { -28848, 10, -4 }, { -23196, 10, -4 }, { -3761, 10, -3 }, { -34839, 10, -4 }, { -4697, 10, -4 }, { 1239, 10, -4 }, { -18535, 10, -4 }, { -42, 10, -1 }, { 19044, 10, -4 }, { -25762, 10, -4 }, { -37413, 10, -4 }, { 27789, 10, -4 }, { 28646, 10, -4 }, { 34938, 10, -4 }, { 36767, 10, -4 }, { 4306, 10, -3 }, { 43973, 10, -4 }, { 37738, 10, -4 }, { -25545, 10, -4 }, { -34882, 10, -4 }, { -34361, 10, -4 }, { -48167, 10, -4 }, { -17874, 10, -4 }, { -9474, 10, -4 }, { -5094, 10, -3 }, { 23274, 10, -4 }, { 18679, 10, -4 }, { -22308, 10, -4 }, { -42871, 10, -4 }, { 23027, 10, -4 }, { 3432, 10, -3 }, { 48667, 10, -4 }, { 50318, 10, -4 }, { 36836, 10, -4 }, { 47405, 10, -4 }, { 29789, 10, -4 } }, y { { 1919, 10, -4 }, { 2895, 10, -3 }, { 187, 10, -2 }, { 15603, 10, -4 }, { 10257, 10, -4 }, { 16656, 10, -4 }, { -2696, 10, -4 }, { 5062, 10, -4 }, { -5544, 10, -4 }, { 8524, 10, -4 }, { 21903, 10, -4 }, { -11487, 10, -4 }, { -1719, 10, -3 }, { 16416, 10, -4 }, { -23195, 10, -4 }, { -26025, 10, -4 }, { 5452, 10, -4 }, { -6624, 10, -4 }, { 7484, 10, -4 }, { -1681, 10, -3 }, { -2702, 10, -4 }, { -14849, 10, -4 }, { -29804, 10, -4 }, { 23072, 10, -4 }, { 22938, 10, -4 }, { 1694, 10, -4 }, { 7903, 10, -4 }, { 21906, 10, -4 }, { -9413, 10, -4 }, { -19457, 10, -4 }, { 26191, 10, -4 }, { 15899, 10, -4 }, { -30219, 10, -4 }, { -35215, 10, -4 }, { -8162, 10, -4 }, { 16901, 10, -4 }, { -1176, 10, -4 }, { -22714, 10, -4 }, { -28345, 10, -4 }, { -34634, 10, -4 }, { -36558, 10, -4 } }, z { { -19824, 10, -4 }, { 15521, 10, -4 }, { 9524, 10, -4 }, { -3567, 10, -4 }, { -1024, 10, -4 }, { -883, 10, -3 }, { 3562, 10, -4 }, { -1389, 10, -3 }, { -3694, 10, -4 }, { -9532, 10, -4 }, { 7963, 10, -4 }, { 13222, 10, -4 }, { -1466, 10, -4 }, { -8755, 10, -4 }, { 15611, 10, -4 }, { 8321, 10, -4 }, { -3398, 10, -4 }, { -10228, 10, -4 }, { 8349, 10, -4 }, { -5241, 10, -4 }, { 13335, 10, -4 }, { 654, 10, -3 }, { -12499, 10, -4 }, { -17076, 10, -4 }, { -212, 10, -3 }, { -23789, 10, -4 }, { -14195, 10, -4 }, { 17358, 10, -4 }, { 18817, 10, -4 }, { -7174, 10, -4 }, { -614, 10, -3 }, { -19705, 10, -4 }, { 23149, 10, -4 }, { 10278, 10, -4 }, { -19405, 10, -4 }, { 13729, 10, -4 }, { 2251, 10, -3 }, { 10539, 10, -4 }, { -23318, 10, -4 }, { -10715, 10, -4 }, { -9185, 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 "0049277200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579273, 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 { 35617, 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 { "10764073 3 17247000288121674041", "11552529 35 14547867638687439228", "11595378 159 14836411332329061107", "11796584 16 18186791487720936779", "12363563 72 18343025484167589180", "12422481 6 18193023503001528475", "12506688 2 18338241569257477496", "12553582 1 18059581342277050596", "12596599 1 18262524689069549906", "12596602 18 15841256160226341834", "13224815 77 18272374165749565126", "13544653 18 18343862216843027044", "13583140 156 18129368453304293869", "14341114 328 14405181793984017538", "14866123 147 17621609310672555307", "15422964 175 18341894086977109148", "20403669 9 18334013925500561003", "20626108 58 17895463821726227088", "20775530 9 17828221104844432283", "21315759 227 18187077407662368323", "21781051 124 17023189362381825995", "21864079 5 9295000228979698294", "22907989 373 11675457321530922161", "23503958 25 10303807700793685982", "23559900 14 18189046663120915205", "23572383 38 18338503167294866930", "392239 28 17487877099409540904", "4280585 95 18041564612423467550", "463206 1 18122625217527599131", "633830 44 13623526810028765108", "9709674 26 18334575767214756630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45163, 10, -2 }, { 9, 10, 0 }, { 31, 10, -1 }, { 157, 10, -2 }, { 338, 10, -2 }, { 69, 10, -2 }, { 1, 10, -2 }, { 626, 10, -2 }, { 1, 10, -1 }, { -2, 10, -1 }, { -57, 10, -2 }, { 17, 10, -2 }, { 4, 10, -2 }, { 178, 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 { 1003929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2452, 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 "2012.02.08" }, value ivec { 1, 5, 36, 17, 16, 10, 37, 15, 19, 7, 9, 35, 4, 34, 20, 39, 23, 2, 18, 24, 12, 13, 14, 22, 30, 21, 28, 38, 33, 3, 32, 11, 27, 8, 6, 31, 26, 25, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.57", "10 0.57", "11 0.69", "12 -0.15", "13 -0.15", "14 0.44", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "28 0.37", "29 0.15", "3 -0.73", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.42", "5 0.5", "7 -0.14", "8 0.14", "9 -0.14" } }, { 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 { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "5 3 4 5 10 11 rings", "5 5 6 7 8 9 rings", "6 17 18 19 20 21 22 rings", "6 7 9 12 13 15 16 rings" } } }, count { heavy-atom 23, 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 2 } }