PC-Compounds ::= { { id { id cid 63137566 }, 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 { s, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 12, 37, 12, 8, 10, 13, 15, 17, 7, 8, 11, 12, 9, 22, 23, 24, 25, 10, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 12, 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 { { -20263, 10, -4 }, { 43873, 10, -4 }, { 29196, 10, -4 }, { 11846, 10, -4 }, { -17867, 10, -4 }, { 28105, 10, -4 }, { 39535, 10, -4 }, { 16515, 10, -4 }, { 34508, 10, -4 }, { 22698, 10, -4 }, { 23267, 10, -4 }, { 33503, 10, -4 }, { 432, 10, -4 }, { 12386, 10, -4 }, { -12286, 10, -4 }, { -32418, 10, -4 }, { -29425, 10, -4 }, { -43781, 10, -4 }, { -38132, 10, -4 }, { -52231, 10, -4 }, { -49462, 10, -4 }, { 4732, 10, -3 }, { 44444, 10, -4 }, { 19946, 10, -4 }, { 8294, 10, -4 }, { 42664, 10, -4 }, { 31567, 10, -4 }, { 26101, 10, -4 }, { 19114, 10, -4 }, { 19391, 10, -4 }, { 31548, 10, -4 }, { -1216, 10, -4 }, { 2227, 10, -4 }, { 15227, 10, -4 }, { 10121, 10, -4 }, { 3001, 10, -4 }, { 4753, 10, -3 }, { -46005, 10, -4 }, { -36063, 10, -4 }, { -6108, 10, -3 }, { -56148, 10, -4 } }, y { { -1682, 10, -3 }, { 21379, 10, -4 }, { 2129, 10, -3 }, { -1473, 10, -3 }, { -2648, 10, -4 }, { 3875, 10, -4 }, { -6407, 10, -4 }, { -1621, 10, -4 }, { -20298, 10, -4 }, { -24623, 10, -4 }, { 7666, 10, -4 }, { 16344, 10, -4 }, { -19309, 10, -4 }, { 1816, 10, -3 }, { -12255, 10, -4 }, { -4987, 10, -4 }, { 1623, 10, -4 }, { -1785, 10, -4 }, { 11795, 10, -4 }, { 8319, 10, -4 }, { 15034, 10, -4 }, { -3327, 10, -4 }, { -7061, 10, -4 }, { -2654, 10, -4 }, { 5591, 10, -4 }, { -27548, 10, -4 }, { -20414, 10, -4 }, { -26229, 10, -4 }, { -34277, 10, -4 }, { -1064, 10, -4 }, { 11527, 10, -4 }, { -30069, 10, -4 }, { -18068, 10, -4 }, { 27047, 10, -4 }, { 21561, 10, -4 }, { 1423, 10, -3 }, { 29507, 10, -4 }, { -6985, 10, -4 }, { 17106, 10, -4 }, { 10954, 10, -4 }, { 22866, 10, -4 } }, z { { 8514, 10, -4 }, { 2522, 10, -4 }, { -14918, 10, -4 }, { -1883, 10, -4 }, { -12902, 10, -4 }, { 1928, 10, -4 }, { 251, 10, -3 }, { -6667, 10, -4 }, { 6371, 10, -4 }, { -2323, 10, -4 }, { 1601, 10, -3 }, { -4605, 10, -4 }, { -9805, 10, -4 }, { 15378, 10, -4 }, { -5911, 10, -4 }, { 5421, 10, -4 }, { -6529, 10, -4 }, { 13023, 10, -4 }, { -11009, 10, -4 }, { 8366, 10, -4 }, { -3491, 10, -4 }, { 9603, 10, -4 }, { -7299, 10, -4 }, { -17078, 10, -4 }, { -7149, 10, -4 }, { 5331, 10, -4 }, { 16935, 10, -4 }, { -12639, 10, -4 }, { 1456, 10, -4 }, { 21384, 10, -4 }, { 22086, 10, -4 }, { -829, 10, -3 }, { -20567, 10, -4 }, { 9678, 10, -4 }, { 25553, 10, -4 }, { 11371, 10, -4 }, { -1575, 10, -4 }, { 2229, 10, -3 }, { -20257, 10, -4 }, { 141, 10, -2 }, { -6956, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C3671E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405005, 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 { 45798, 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 { "10366900 7 18194119840147188827", "10382601 240 18041827502860052898", "10498660 4 17988363766575188609", "10759866 29 18335991930092196200", "11595378 159 16081084844943715293", "12403259 415 18115029598345138445", "12422481 6 18117528848494715304", "12633257 1 17821996627737484194", "12788726 201 17346048787433854593", "13134695 92 17986940878470170178", "13464513 79 11746940863061495794", "14251764 38 18196091041316214809", "14341114 176 18187089412074114518", "14790565 3 17974014148123301196", "151778 21 18337114556817215028", "15238133 3 18130230367398939832", "15342168 16 18342745117725003287", "18186145 218 17418093269062538867", "192875 21 17632293419847140435", "19784866 9 18410854378445327954", "20715895 44 18051692145038741121", "21033648 29 18115293485162129893", "21033650 10 15051465885600937403", "21065198 57 18260269607869565443", "21065199 12 18113623386975995387", "21475661 188 18117833292687525365", "21503847 285 18260830371589226250", "23559900 14 17604723153238945319", "474 4 18271524208949366359", "49207404 50 18114190747776433563", "5104073 3 18260836977586648819", "5252454 2 18270680986230210725", "57724786 102 18411709759331006317", "5895379 119 15841561734185033714", "7226269 152 17987799760830283928", "7808743 9 18120942960336074548", "7970288 3 8285662891367340304", "8509985 295 18271237231744795618", "9971528 1 17560233597053897646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1032, 10, -2 }, { 252, 10, -2 }, { 138, 10, -2 }, { 728, 10, -2 }, { 11, 10, -2 }, { 15, 10, -2 }, { -423, 10, -2 }, { 119, 10, -2 }, { -239, 10, -2 }, { -12, 10, -2 }, { 26, 10, -2 }, { -36, 10, -2 }, { 19, 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 { 872056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 84, 57, 24, 82, 47, 60, 74, 86, 32, 29, 31, 46, 75, 63, 38, 55, 53, 49, 44, 25, 77, 73, 51, 48, 81, 68, 21, 41, 80, 2, 42, 7, 79, 67, 6, 54, 34, 22, 69, 66, 64, 62, 35, 28, 23, 85, 17, 43, 50, 20, 70, 65, 76, 5, 39, 19, 37, 27, 40, 56, 12, 61, 71, 83, 45, 16, 15, 52, 10, 13, 58, 72, 30, 36, 26, 78, 9, 14, 4, 8, 59, 33, 87, 11, 18, 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 { "22", "1 -0.08", "10 0.27", "12 0.66", "13 0.45", "15 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { 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 { "9", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 } } }