PC-Compounds ::= { { id { id cid 11068391 }, 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, o, o, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 7, 11, 8, 18, 14, 25, 17, 21, 18, 20, 8, 12, 13, 9, 27, 10, 28, 29, 11, 14, 15, 30, 31, 32, 33, 34, 35, 16, 17, 36, 17, 20, 19, 23, 24, 37, 22, 22, 26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 9, below 27, parity clockwise, 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 { { -10432, 10, -4 }, { -30944, 10, -4 }, { 6558, 10, -4 }, { 3445, 10, -3 }, { -40646, 10, -4 }, { 3146, 10, -3 }, { -22338, 10, -4 }, { -2681, 10, -3 }, { -15698, 10, -4 }, { -2411, 10, -4 }, { -558, 10, -4 }, { -33112, 10, -4 }, { -19773, 10, -4 }, { 8407, 10, -4 }, { 11847, 10, -4 }, { 20805, 10, -4 }, { 22526, 10, -4 }, { -35229, 10, -4 }, { -32351, 10, -4 }, { 32241, 10, -4 }, { 45236, 10, -4 }, { 44829, 10, -4 }, { -37309, 10, -4 }, { -17445, 10, -4 }, { 9037, 10, -4 }, { 57662, 10, -4 }, { -35512, 10, -4 }, { -14945, 10, -4 }, { -17632, 10, -4 }, { -34534, 10, -4 }, { -30113, 10, -4 }, { -42729, 10, -4 }, { -16795, 10, -4 }, { -11568, 10, -4 }, { -2871, 10, -3 }, { 13185, 10, -4 }, { -38011, 10, -4 }, { 53448, 10, -4 }, { -35673, 10, -4 }, { -32126, 10, -4 }, { -48038, 10, -4 }, { -15314, 10, -4 }, { -13989, 10, -4 }, { -11485, 10, -4 }, { 17871, 10, -4 }, { 327, 10, -4 }, { 10747, 10, -4 }, { 55885, 10, -4 }, { 60666, 10, -4 }, { 66043, 10, -4 } }, y { { 23259, 10, -4 }, { 1804, 10, -4 }, { -16421, 10, -4 }, { 10971, 10, -4 }, { -15724, 10, -4 }, { -21961, 10, -4 }, { 22819, 10, -4 }, { 8344, 10, -4 }, { 111, 10, -4 }, { 2975, 10, -4 }, { 14219, 10, -4 }, { 3022, 10, -3 }, { 30744, 10, -4 }, { -5632, 10, -4 }, { 1665, 10, -3 }, { -3089, 10, -4 }, { 7994, 10, -4 }, { -11085, 10, -4 }, { -18857, 10, -4 }, { -1205, 10, -3 }, { 2546, 10, -4 }, { -8413, 10, -4 }, { -33191, 10, -4 }, { -18544, 10, -4 }, { -14493, 10, -4 }, { 6801, 10, -4 }, { 86, 10, -2 }, { 3003, 10, -4 }, { -10643, 10, -4 }, { 25641, 10, -4 }, { 40591, 10, -4 }, { 30317, 10, -4 }, { 41041, 10, -4 }, { 2651, 10, -3 }, { 31071, 10, -4 }, { 25328, 10, -4 }, { -14106, 10, -4 }, { -14809, 10, -4 }, { -38851, 10, -4 }, { -38401, 10, -4 }, { -33434, 10, -4 }, { -24476, 10, -4 }, { -8334, 10, -4 }, { -22585, 10, -4 }, { -8257, 10, -4 }, { -9944, 10, -4 }, { -24287, 10, -4 }, { 7081, 10, -4 }, { 16808, 10, -4 }, { 2, 10, -4 } }, z { { 4732, 10, -4 }, { 5772, 10, -4 }, { -16831, 10, -4 }, { 11593, 10, -4 }, { -5658, 10, -4 }, { -12205, 10, -4 }, { -337, 10, -3 }, { -6263, 10, -4 }, { -12708, 10, -4 }, { -6288, 10, -4 }, { 1844, 10, -4 }, { 4732, 10, -4 }, { -16308, 10, -4 }, { -8667, 10, -4 }, { 7823, 10, -4 }, { -2751, 10, -4 }, { 5493, 10, -4 }, { 4291, 10, -4 }, { 17017, 10, -4 }, { -5079, 10, -4 }, { 943, 10, -3 }, { 1713, 10, -4 }, { 15523, 10, -4 }, { 20297, 10, -4 }, { -30728, 10, -4 }, { 16597, 10, -4 }, { -12964, 10, -4 }, { -23262, 10, -4 }, { -12491, 10, -4 }, { 14586, 10, -4 }, { 6646, 10, -4 }, { -503, 10, -4 }, { -14005, 10, -4 }, { -22187, 10, -4 }, { -22627, 10, -4 }, { 1424, 10, -3 }, { 2512, 10, -3 }, { 217, 10, -4 }, { 24755, 10, -4 }, { 7393, 10, -4 }, { 13315, 10, -4 }, { 29251, 10, -4 }, { 22216, 10, -4 }, { 12044, 10, -4 }, { -32464, 10, -4 }, { -35522, 10, -4 }, { -35281, 10, -4 }, { 27395, 10, -4 }, { 1333, 10, -3 }, { 14744, 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 "00A8E3E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874883, 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 { 50816, 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 18409729599023977826", "10906281 52 18342746182888176197", "1100329 8 15387235171518451508", "11370993 144 17987813899086720475", "11582403 64 17043098106575466352", "11828532 37 17462288255576143395", "12363563 72 18116726299137048835", "12633257 1 18337405923393583945", "13009979 54 17023195966854486938", "13140716 1 17697298969990867608", "13224815 77 18131068212660765556", "13583140 156 18116407316279357824", "14081887 123 18260547822623187930", "14178342 30 18040999488309187386", "14223421 5 18271810068723358254", "14790565 3 16968577976027500885", "15099037 37 18408881836793591016", "17349148 13 16225769614376058784", "17980427 26 17255656626918720253", "200 152 14345786141760455296", "20261772 1 17916861443284212054", "20600515 1 18113620105890091517", "20642791 13 18341330012196196877", "21033648 29 17631431454724395448", "21304303 282 17679554793796898789", "21452121 199 17825401927149782517", "22182313 1 18060142012130403844", "23557571 272 18339095786560291277", "23559900 14 18192438468183748374", "2748010 2 18059005091100343140", "3380486 145 18130223865398552783", "463206 1 17607251145130436323", "469060 322 17914029126694832638", "49207404 50 18272933808646766166", "5104073 3 18199739272578377314", "602551 16 17967533471832404658", "633830 44 15482682264450502662", "81228 2 18263662705469654269", "8809292 202 18267309733408464485", "9709674 26 18411419475460397354", "9981440 41 17843946079493944016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 888, 10, -2 }, { 333, 10, -2 }, { 202, 10, -2 }, { 797, 10, -2 }, { 48, 10, -2 }, { -101, 10, -2 }, { -231, 10, -2 }, { 428, 10, -2 }, { -471, 10, -2 }, { 51, 10, -2 }, { 46, 10, -2 }, { -102, 10, -2 }, { 246, 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 { 1075883, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2756, 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 "2010.05.05" }, value ivec { 1, 9, 2, 7, 6, 8, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 -0.14", "11 0.08", "14 0.08", "15 -0.15", "16 0.09", "17 0.08", "18 0.66", "19 0.06", "2 -0.43", "20 0.47", "21 -0.06", "22 -0.14", "25 0.28", "26 0.14", "3 -0.36", "36 0.15", "38 0.15", "4 -0.16", "5 -0.57", "6 -0.57", "7 0.28", "8 0.28", "9 0.14" } }, { 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 { 48, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 19 23 24 hydrophobe", "3 7 12 13 hydrophobe", "6 1 7 8 9 10 11 rings", "6 10 11 14 15 16 17 rings", "6 4 16 17 20 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }