PC-Compounds ::= { { id { id cid 20176405 }, 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, 51, 52, 53, 54, 55, 56 }, element { s, s, o, o, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 18, 22, 17, 24, 27, 30, 26, 27, 11, 12, 15, 13, 14, 16, 16, 18, 41, 26, 28, 29, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 39, 40, 19, 20, 23, 42, 21, 27, 22, 25, 26, 24, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, single, single, 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, double, double, single, single, single, single, double, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -2086, 10, -4 }, { 16772, 10, -4 }, { -62523, 10, -4 }, { 2125, 10, -3 }, { 21694, 10, -4 }, { 42118, 10, -4 }, { -34635, 10, -4 }, { -941, 10, -3 }, { 12316, 10, -4 }, { 39986, 10, -4 }, { -29909, 10, -4 }, { -29821, 10, -4 }, { -14638, 10, -4 }, { -14548, 10, -4 }, { -49235, 10, -4 }, { 47, 10, -3 }, { -54191, 10, -4 }, { 19167, 10, -4 }, { -52054, 10, -4 }, { 27695, 10, -4 }, { 32323, 10, -4 }, { 27157, 10, -4 }, { -59555, 10, -4 }, { -65741, 10, -4 }, { 41625, 10, -4 }, { 29323, 10, -4 }, { 31278, 10, -4 }, { 4248, 10, -3 }, { 49081, 10, -4 }, { 23612, 10, -4 }, { -33299, 10, -4 }, { -34014, 10, -4 }, { -33851, 10, -4 }, { -33108, 10, -4 }, { -10691, 10, -4 }, { -11134, 10, -4 }, { -11084, 10, -4 }, { -1041, 10, -3 }, { -53877, 10, -4 }, { -52875, 10, -4 }, { 17181, 10, -4 }, { -4587, 10, -3 }, { -60353, 10, -4 }, { -7239, 10, -3 }, { 51672, 10, -4 }, { 42414, 10, -4 }, { 38223, 10, -4 }, { 52549, 10, -4 }, { 35261, 10, -4 }, { 41746, 10, -4 }, { 47961, 10, -4 }, { 4721, 10, -3 }, { 59336, 10, -4 }, { 14746, 10, -4 }, { 25257, 10, -4 }, { 322, 10, -2 } }, y { { -32385, 10, -4 }, { 5704, 10, -4 }, { 781, 10, -4 }, { -31189, 10, -4 }, { 34105, 10, -4 }, { -23649, 10, -4 }, { 214, 10, -4 }, { -12128, 10, -4 }, { -20583, 10, -4 }, { 32161, 10, -4 }, { -209, 10, -3 }, { -10402, 10, -4 }, { -2556, 10, -4 }, { -11034, 10, -4 }, { 993, 10, -4 }, { -20833, 10, -4 }, { 7944, 10, -4 }, { -9963, 10, -4 }, { 20479, 10, -4 }, { -9834, 10, -4 }, { 3302, 10, -4 }, { 12711, 10, -4 }, { 21054, 10, -4 }, { 883, 10, -3 }, { 6474, 10, -4 }, { 26822, 10, -4 }, { -21817, 10, -4 }, { 46503, 10, -4 }, { 2394, 10, -3 }, { -43556, 10, -4 }, { 601, 10, -3 }, { -11482, 10, -4 }, { -2015, 10, -3 }, { -8584, 10, -4 }, { 7318, 10, -4 }, { -4757, 10, -4 }, { -19532, 10, -4 }, { -1905, 10, -4 }, { -8899, 10, -4 }, { 7012, 10, -4 }, { -29492, 10, -4 }, { 28249, 10, -4 }, { 29339, 10, -4 }, { 4517, 10, -4 }, { 2751, 10, -4 }, { 1724, 10, -3 }, { 1892, 10, -4 }, { 48436, 10, -4 }, { 52001, 10, -4 }, { 4993, 10, -3 }, { 26731, 10, -4 }, { 1325, 10, -3 }, { 25988, 10, -4 }, { -49839, 10, -4 }, { -41724, 10, -4 }, { -48699, 10, -4 } }, z { { -29171, 10, -4 }, { -10483, 10, -4 }, { 11289, 10, -4 }, { 13709, 10, -4 }, { 7564, 10, -4 }, { 19843, 10, -4 }, { -9449, 10, -4 }, { -14059, 10, -4 }, { -1039, 10, -3 }, { -6859, 10, -4 }, { -23199, 10, -4 }, { -46, 10, -3 }, { -23698, 10, -4 }, { -482, 10, -4 }, { -9106, 10, -4 }, { -17276, 10, -4 }, { 3296, 10, -4 }, { -4, 10, -1 }, { 8543, 10, -4 }, { 6818, 10, -4 }, { 9825, 10, -4 }, { 119, 10, -3 }, { 20531, 10, -4 }, { 21756, 10, -4 }, { 20957, 10, -4 }, { 85, 10, -3 }, { 13995, 10, -4 }, { -7247, 10, -4 }, { -14812, 10, -4 }, { 20525, 10, -4 }, { -29767, 10, -4 }, { -27138, 10, -4 }, { -3526, 10, -4 }, { 9838, 10, -4 }, { -21043, 10, -4 }, { -33833, 10, -4 }, { 5508, 10, -4 }, { 3957, 10, -4 }, { -10143, 10, -4 }, { -17544, 10, -4 }, { -9709, 10, -4 }, { 4281, 10, -4 }, { 27417, 10, -4 }, { 29094, 10, -4 }, { 18702, 10, -4 }, { 2277, 10, -3 }, { 30304, 10, -4 }, { -3437, 10, -4 }, { -1161, 10, -4 }, { -17608, 10, -4 }, { -2533, 10, -3 }, { -13793, 10, -4 }, { -11593, 10, -4 }, { 19346, 10, -4 }, { 31183, 10, -4 }, { 16114, 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 "0133DE1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915983, 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 { 45672, 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 { "10483366 6 17986701232702306164", "10674148 151 18201452415175477420", "11135609 201 18050287264813756001", "11497681 19 8285388001324632156", "1200032 147 18200052718606180696", "12422481 6 17770488751783557995", "12633257 1 18114169848312571147", "13583140 156 17897984894409599127", "13782708 43 16588578678560435130", "13965767 371 18058430076467593054", "14251764 75 18268719483446492261", "14950920 106 18262238820773682291", "15163728 17 17917162679553125749", "15238133 3 17989203772137122648", "15475509 8 18059301959709172478", "17857418 61 10809337871731955281", "19319366 153 18336265755632348100", "20739085 24 17985824839613456822", "21033650 10 16844726581049967663", "21458453 9 17531815778361836259", "21796203 349 18042670738079450634", "23559900 14 14764348262186491305", "249057 25 18129928028161980847", "3178227 256 18040995142693658728", "38570 142 18264215879919462732", "44802255 64 12819875263823785114", "5252454 2 18266729371536670268", "563151 74 18260272983360120977", "57527295 17 18051979414426832140", "57634706 229 17829905574334004148", "57724786 102 18412547621529757980", "6703917 75 17608949912465058428", "86090 222 16806456799335932235", "960060 61 9295277340602030131", "9849439 229 17489298698976819049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58168, 10, -2 }, { 1361, 10, -2 }, { 497, 10, -2 }, { 27, 10, -1 }, { 22, 10, 0 }, { 79, 10, -2 }, { 23, 10, -2 }, { 1189, 10, -2 }, { -765, 10, -2 }, { -78, 10, -1 }, { -27, 10, -2 }, { 39, 10, -2 }, { -189, 10, -2 }, { -504, 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 { 1198663, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 11, 125, 34, 114, 67, 46, 40, 74, 22, 9, 17, 86, 107, 75, 99, 23, 32, 42, 37, 31, 95, 109, 77, 51, 105, 80, 101, 103, 73, 39, 131, 122, 3, 41, 8, 5, 52, 123, 20, 26, 61, 126, 24, 94, 118, 112, 102, 6, 120, 91, 113, 100, 44, 19, 82, 79, 28, 93, 10, 2, 85, 96, 60, 127, 16, 14, 89, 111, 4, 130, 36, 104, 38, 129, 63, 71, 116, 45, 15, 43, 59, 54, 29, 47, 87, 53, 70, 78, 25, 65, 21, 115, 62, 128, 72, 33, 27, 83, 56, 81, 119, 106, 76, 58, 66, 35, 50, 90, 88, 84, 64, 97, 124, 48, 12, 69, 121, 57, 7, 92, 55, 110, 13, 30, 49, 108, 117, 98, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.38", "10 -0.66", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.45", "16 0.5", "17 -0.04", "18 0.1", "19 -0.15", "2 -0.08", "20 -0.09", "21 -0.18", "22 -0.05", "23 -0.15", "24 -0.01", "25 0.18", "26 0.71", "27 0.81", "28 0.3", "29 0.3", "3 -0.28", "30 0.28", "4 -0.43", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { 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 { 102, 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 1 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 2 18 20 21 22 rings", "5 3 17 19 23 24 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 5 } } }