PC-Compounds ::= { { id { id cid 23284 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 13, 8, 15, 13, 15, 6, 8, 9, 10, 7, 21, 11, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 14, 17, 18, 37, 16, 19, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 7, below 21, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -12608, 10, -4 }, { 2027, 10, -3 }, { -18351, 10, -4 }, { 34446, 10, -4 }, { -196, 10, -4 }, { -91, 10, -2 }, { -21894, 10, -4 }, { 11954, 10, -4 }, { -8421, 10, -4 }, { 5417, 10, -4 }, { -32072, 10, -4 }, { -1799, 10, -3 }, { -19401, 10, -4 }, { -28455, 10, -4 }, { 31314, 10, -4 }, { 39092, 10, -4 }, { -4109, 10, -3 }, { -20867, 10, -4 }, { 33907, 10, -4 }, { 54045, 10, -4 }, { -2748, 10, -4 }, { -27013, 10, -4 }, { 8531, 10, -4 }, { 17946, 10, -4 }, { -14378, 10, -4 }, { -14665, 10, -4 }, { -1628, 10, -4 }, { -1451, 10, -4 }, { 14166, 10, -4 }, { 8919, 10, -4 }, { -41926, 10, -4 }, { -33185, 10, -4 }, { -30275, 10, -4 }, { -17251, 10, -4 }, { -26075, 10, -4 }, { -9044, 10, -4 }, { -31547, 10, -4 }, { 37615, 10, -4 }, { -38756, 10, -4 }, { -46369, 10, -4 }, { -47922, 10, -4 }, { -11924, 10, -4 }, { -17576, 10, -4 }, { -27133, 10, -4 }, { 39194, 10, -4 }, { 35182, 10, -4 }, { 2322, 10, -3 }, { 5972, 10, -3 }, { 57676, 10, -4 }, { 56281, 10, -4 } }, y { { -3606, 10, -4 }, { 4821, 10, -4 }, { -14969, 10, -4 }, { -558, 10, -3 }, { 17208, 10, -4 }, { 827, 10, -3 }, { 14769, 10, -4 }, { 9031, 10, -4 }, { 21959, 10, -4 }, { 29561, 10, -4 }, { 19569, 10, -4 }, { 26825, 10, -4 }, { -13036, 10, -4 }, { -20931, 10, -4 }, { -2494, 10, -4 }, { -6345, 10, -4 }, { -25432, 10, -4 }, { -32878, 10, -4 }, { -1962, 10, -3 }, { -7121, 10, -4 }, { 5157, 10, -4 }, { 7588, 10, -4 }, { 235, 10, -4 }, { 15159, 10, -4 }, { 30862, 10, -4 }, { 14045, 10, -4 }, { 25042, 10, -4 }, { 38021, 10, -4 }, { 33434, 10, -4 }, { 27221, 10, -4 }, { 20114, 10, -4 }, { 12549, 10, -4 }, { 29661, 10, -4 }, { 36241, 10, -4 }, { 28522, 10, -4 }, { 24959, 10, -4 }, { -14335, 10, -4 }, { 1506, 10, -4 }, { -32281, 10, -4 }, { -1683, 10, -3 }, { -30557, 10, -4 }, { -29599, 10, -4 }, { -39633, 10, -4 }, { -38568, 10, -4 }, { -22454, 10, -4 }, { -27666, 10, -4 }, { -18967, 10, -4 }, { -9257, 10, -4 }, { 2357, 10, -4 }, { -1497, 10, -3 } }, z { { -3959, 10, -4 }, { -57, 10, -3 }, { 15272, 10, -4 }, { -15498, 10, -4 }, { -6115, 10, -4 }, { 3205, 10, -4 }, { 9219, 10, -4 }, { -11311, 10, -4 }, { -1829, 10, -3 }, { 1124, 10, -4 }, { -1205, 10, -4 }, { 17924, 10, -4 }, { 323, 10, -3 }, { -6061, 10, -4 }, { -4073, 10, -4 }, { 8389, 10, -4 }, { 1227, 10, -4 }, { -11714, 10, -4 }, { 13792, 10, -4 }, { 5414, 10, -4 }, { 11626, 10, -4 }, { 15707, 10, -4 }, { -16907, 10, -4 }, { -18177, 10, -4 }, { -16297, 10, -4 }, { -22533, 10, -4 }, { -26352, 10, -4 }, { 1346, 10, -4 }, { -4271, 10, -4 }, { 11222, 10, -4 }, { 3609, 10, -4 }, { -9508, 10, -4 }, { -4925, 10, -4 }, { 12487, 10, -4 }, { 25166, 10, -4 }, { 23924, 10, -4 }, { -14266, 10, -4 }, { 15909, 10, -4 }, { 9453, 10, -4 }, { 5491, 10, -4 }, { -5626, 10, -4 }, { -17126, 10, -4 }, { -374, 10, -3 }, { -18658, 10, -4 }, { 22949, 10, -4 }, { 6465, 10, -4 }, { 16109, 10, -4 }, { 1453, 10, -3 }, { 1292, 10, -4 }, { -1896, 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 "00005AF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 571097, 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 { 30452, 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 17560222627802005520", "11265709 11 18339923834780058115", "11552529 35 18201428173878378594", "11725454 13 15265118492816742859", "12422481 6 18124062095020888195", "12553582 1 18197230332403319150", "12633257 1 18059581247909284560", "12788726 201 18269007525380082739", "12824470 246 18334007324013994466", "13004483 165 18340761654150631231", "13083527 12 17982436398189887580", "13140716 1 18411140238167351480", "13583140 156 16845566488149497682", "13931106 250 18189316992730930332", "14178342 30 18270685268724009526", "20291156 8 18337106890311348934", "20600515 1 17059231404436248619", "20602899 9 18049981343273417733", "20626108 58 17342653697844444791", "20671657 53 18042682982445323735", "20681651 13 18263348210636517040", "21421861 104 18123479529339804993", "21452121 199 18055625376707486497", "23184049 29 18270120243895195769", "23419403 2 17983827216075059893", "23557571 272 18343861126248745362", "23559900 14 18270387399504072712", "23728640 28 18341052926095632251", "25147074 1 18262818361553330292", "257057 1 18054787549137219589", "266924 78 16739210938726888133", "58807428 26 17766573352001237905", "6338986 31 18266455597451735807", "81228 2 18336272279291336818", "85463 6 18341320184751847990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 778, 10, -2 }, { 386, 10, -2 }, { 153, 10, -2 }, { 939, 10, -2 }, { 42, 10, -2 }, { 2, 10, -2 }, { 548, 10, -2 }, { -145, 10, -2 }, { -416, 10, -2 }, { 6, 10, -2 }, { 3, 10, -2 }, { -34, 10, -2 }, { -124, 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 { 747548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 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, 43, 108, 82, 105, 90, 60, 99, 42, 112, 37, 89, 6, 100, 71, 80, 109, 96, 21, 76, 25, 44, 101, 38, 84, 78, 51, 102, 113, 98, 86, 34, 47, 8, 72, 7, 106, 18, 67, 17, 29, 91, 3, 35, 92, 81, 62, 19, 50, 23, 70, 41, 111, 49, 83, 64, 24, 45, 30, 15, 5, 65, 66, 107, 2, 95, 22, 85, 40, 55, 93, 103, 110, 57, 73, 63, 53, 77, 114, 12, 56, 32, 75, 79, 87, 68, 52, 28, 11, 54, 88, 39, 69, 74, 58, 33, 20, 31, 36, 14, 13, 26, 9, 10, 59, 46, 16, 104, 27, 4, 94, 48, 97, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "13 0.66", "14 0.06", "15 0.66", "16 0.06", "2 -0.43", "3 -0.57", "4 -0.57", "6 0.28", "8 0.28" } }, { 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 { 9, 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 { "6", "1 3 acceptor", "1 4 acceptor", "3 14 17 18 hydrophobe", "3 16 19 20 hydrophobe", "3 5 9 10 hydrophobe", "3 7 11 12 hydrophobe" } } }, count { heavy-atom 20, 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 } } }