PC-Compounds ::= { { id { id cid 7714 }, 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 }, element { o, o, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13 }, aid2 { 3, 11, 11, 4, 6, 14, 5, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 11, 25, 26, 10, 23, 24, 12, 27, 28, 13, 29, 30, 31, 32, 33 }, 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, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 6, below 14, 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 }, conformers { { x { { 24435, 10, -4 }, { 43965, 10, -4 }, { 2109, 10, -3 }, { 7837, 10, -4 }, { -3682, 10, -4 }, { 3273, 10, -3 }, { -16983, 10, -4 }, { 44396, 10, -4 }, { -28549, 10, -4 }, { -42223, 10, -4 }, { 38012, 10, -4 }, { -53854, 10, -4 }, { -67174, 10, -4 }, { 20437, 10, -4 }, { 827, 10, -3 }, { 5884, 10, -4 }, { -4374, 10, -4 }, { -1751, 10, -4 }, { 31661, 10, -4 }, { 33847, 10, -4 }, { -16418, 10, -4 }, { -18906, 10, -4 }, { -26788, 10, -4 }, { -28744, 10, -4 }, { 52294, 10, -4 }, { 48353, 10, -4 }, { -4377, 10, -3 }, { -42205, 10, -4 }, { -5243, 10, -3 }, { -5406, 10, -3 }, { -67389, 10, -4 }, { -69026, 10, -4 }, { -75357, 10, -4 } }, y { { -7161, 10, -4 }, { -18746, 10, -4 }, { 6387, 10, -4 }, { 10127, 10, -4 }, { 1944, 10, -4 }, { 14511, 10, -4 }, { 5505, 10, -4 }, { 5198, 10, -4 }, { -2425, 10, -4 }, { 1265, 10, -4 }, { -8267, 10, -4 }, { -6125, 10, -4 }, { -2212, 10, -4 }, { 7107, 10, -4 }, { 8331, 10, -4 }, { 20811, 10, -4 }, { 3788, 10, -4 }, { -8769, 10, -4 }, { 16433, 10, -4 }, { 24144, 10, -4 }, { 3452, 10, -4 }, { 16241, 10, -4 }, { -13154, 10, -4 }, { -705, 10, -4 }, { 6785, 10, -4 }, { 6022, 10, -4 }, { 12075, 10, -4 }, { -871, 10, -4 }, { -16945, 10, -4 }, { -3864, 10, -4 }, { -4643, 10, -4 }, { 8519, 10, -4 }, { -7601, 10, -4 } }, z { { -661, 10, -4 }, { 2643, 10, -4 }, { -397, 10, -3 }, { 2392, 10, -4 }, { -3441, 10, -4 }, { 1242, 10, -4 }, { 3241, 10, -4 }, { -1026, 10, -4 }, { -2883, 10, -4 }, { 2944, 10, -4 }, { 675, 10, -4 }, { -3686, 10, -4 }, { 253, 10, -3 }, { -14901, 10, -4 }, { 1321, 10, -3 }, { 883, 10, -4 }, { -14231, 10, -4 }, { -2116, 10, -4 }, { 11992, 10, -4 }, { -3813, 10, -4 }, { 13997, 10, -4 }, { 2086, 10, -4 }, { -1418, 10, -4 }, { -13718, 10, -4 }, { 635, 10, -3 }, { -11189, 10, -4 }, { 1873, 10, -4 }, { 13705, 10, -4 }, { -2671, 10, -4 }, { -14409, 10, -4 }, { 13201, 10, -4 }, { 1407, 10, -4 }, { -2346, 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 "00001E2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 29833, 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 { 25384, 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 { "10912923 1 17917998299805568737", "11287383 113 17676490596465854049", "11858739 19 18411980230896585647", "13167823 11 18412823607891769919", "13533116 47 18342175548705083666", "13690532 89 18411136931136952781", "14123238 8 17989208161751623261", "1420 363 17312825987760580065", "14251718 22 8934995967751032865", "14455015 7 18186809080191818051", "15242433 33 18411982494064756223", "15242439 84 17240483619979033881", "15477762 27 18334296453324085548", "17834072 33 18343300396734997341", "17834076 25 18341614840703394204", "200 152 18342737412469433913", "20645477 70 18336264561583596838", "20767249 213 9583517616769059259", "21267235 1 18341900654219494646", "220451 1 18342463677129227343", "22485316 2 18411698820106864469", "23402539 116 17846494842843945957", "23532345 1 18264210377860699152", "23536379 177 18411138031128758617", "2871803 45 17894910702631141002", "33824 294 18334010584479975058", "42 15 18341896285947506749", "42788 4 18412263952478769501", "465052 167 18342462542667316495", "522135 26 18409167723049640380", "5374978 207 17275101738788813016", "57483677 66 18410854387030175895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 1435, 10, -2 }, { 126, 10, -2 }, { 67, 10, -2 }, { 1835, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 333, 10, -2 }, { 6, 10, -1 }, { -184, 10, -2 }, { 9, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { -3, 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 { 489455, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1587, 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, 100, 64, 74, 8, 96, 17, 56, 84, 38, 93, 2, 75, 12, 83, 30, 46, 94, 51, 6, 41, 73, 5, 87, 98, 15, 55, 62, 24, 92, 25, 90, 99, 7, 21, 18, 69, 60, 4, 77, 23, 42, 79, 27, 97, 14, 95, 72, 9, 40, 66, 31, 88, 13, 86, 20, 91, 37, 29, 49, 65, 3, 43, 57, 39, 101, 28, 85, 50, 81, 45, 26, 89, 33, 68, 16, 52, 76, 11, 78, 47, 59, 10, 35, 80, 44, 48, 70, 34, 32, 61, 67, 58, 71, 54, 36, 82, 53, 19, 22, 63 } } } } }, 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", "11 0.66", "2 -0.57", "3 0.28", "8 0.06" } }, { 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 { 68, 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 { "5", "1 13 hydrophobe", "1 2 acceptor", "3 4 5 7 hydrophobe", "3 9 10 12 hydrophobe", "5 1 3 6 8 11 rings" } } }, count { heavy-atom 13, 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 } } }