PC-Compounds ::= { { id { id cid 7797 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 9, 10, 9, 4, 5, 12, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 9, 20, 21, 22, 23, 24, 11, 25, 26, 27, 28, 29 }, order { 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 } }, 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 }, conformers { { x { { 28796, 10, -4 }, { 17972, 10, -4 }, { -20069, 10, -4 }, { -32825, 10, -4 }, { -7557, 10, -4 }, { -45322, 10, -4 }, { 5358, 10, -4 }, { -58021, 10, -4 }, { 17825, 10, -4 }, { 41434, 10, -4 }, { 52408, 10, -4 }, { -199, 10, -2 }, { -20009, 10, -4 }, { -3289, 10, -3 }, { -32946, 10, -4 }, { -7555, 10, -4 }, { -7856, 10, -4 }, { -45364, 10, -4 }, { -45232, 10, -4 }, { 5475, 10, -4 }, { 5794, 10, -4 }, { -58577, 10, -4 }, { -66831, 10, -4 }, { -58442, 10, -4 }, { 419, 10, -2 }, { 42433, 10, -4 }, { 62216, 10, -4 }, { 51995, 10, -4 }, { 5147, 10, -3 } }, y { { -4615, 10, -4 }, { 15755, 10, -4 }, { -5726, 10, -4 }, { 2714, 10, -4 }, { 3108, 10, -4 }, { -607, 10, -3 }, { -5043, 10, -4 }, { 226, 10, -3 }, { 3523, 10, -4 }, { 2086, 10, -4 }, { -7992, 10, -4 }, { -12577, 10, -4 }, { -11878, 10, -4 }, { 9698, 10, -4 }, { 8738, 10, -4 }, { 9208, 10, -4 }, { 10122, 10, -4 }, { -1192, 10, -3 }, { -13194, 10, -4 }, { -10989, 10, -4 }, { -11827, 10, -4 }, { 9291, 10, -4 }, { -422, 10, -3 }, { 7976, 10, -4 }, { 8283, 10, -4 }, { 8529, 10, -4 }, { -3163, 10, -4 }, { -14381, 10, -4 }, { -14623, 10, -4 } }, z { { 16, 10, -3 }, { 206, 10, -4 }, { 121, 10, -4 }, { -271, 10, -4 }, { -135, 10, -4 }, { 27, 10, -3 }, { 532, 10, -4 }, { -448, 10, -4 }, { 378, 10, -4 }, { -311, 10, -4 }, { -501, 10, -4 }, { -844, 10, -3 }, { 9201, 10, -4 }, { 8186, 10, -4 }, { -9437, 10, -4 }, { -9256, 10, -4 }, { 8299, 10, -4 }, { 9541, 10, -4 }, { -8062, 10, -4 }, { 9736, 10, -4 }, { -8066, 10, -4 }, { 7923, 10, -4 }, { -35, 10, -4 }, { -9774, 10, -4 }, { -9338, 10, -4 }, { 8498, 10, -4 }, { -862, 10, -4 }, { 8386, 10, -4 }, { -9167, 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 "00001E7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 3783, 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 { 15223, 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 { "11062470 55 10735879473556074775", "114248 4 9151173155984161343", "13690532 89 18412826876224563138", "14123238 8 11240000057665567259", "14251718 22 11386371448023193905", "15242439 84 18113053848716542387", "17834072 33 18340487862775402796", "17834076 25 15574714694915129947", "187816 3 16008750203908619497", "20279233 1 12607408827394325301", "20645477 70 18340770330375479174", "20719005 15 18410856559645103299", "20724930 37 17489588969513866908", "20767249 213 10735869578252326058", "21119208 17 18342738528965641539", "23218964 4 18408039594044117695", "23402539 116 17703784817426877373", "42 15 18272090500017734527", "42788 4 18410012139405519055", "449060 50 9511462225300333115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21464, 10, -2 }, { 1266, 10, -2 }, { 97, 10, -2 }, { 6, 10, -1 }, { 413, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -164, 10, -2 }, { 27, 10, -2 }, { -43, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 4, 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 { 387539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1384, 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, 20, 10, 104, 113, 61, 77, 16, 22, 82, 105, 88, 4, 41, 84, 6, 8, 35, 114, 63, 101, 110, 12, 106, 24, 44, 11, 23, 37, 3, 73, 108, 15, 67, 14, 5, 103, 33, 64, 111, 87, 17, 58, 95, 68, 28, 31, 26, 89, 38, 96, 2, 86, 99, 56, 19, 21, 74, 81, 47, 69, 62, 109, 93, 60, 27, 30, 80, 46, 29, 71, 98, 70, 75, 66, 78, 100, 55, 85, 91, 7, 76, 13, 92, 59, 43, 107, 42, 54, 97, 65, 18, 79, 51, 53, 36, 48, 50, 45, 25, 90, 57, 9, 112, 39, 94, 40, 32, 83, 49, 102, 34, 52, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "10 0.28", "2 -0.57", "7 0.06", "9 0.66" } }, { 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 { 7, 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 { "3", "1 2 acceptor", "1 8 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }