PC-Compounds ::= { { id { id cid 53316284 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { f, f, f, f, f, f, f, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 37, 37, 37, 38, 39, 40, 40, 40 }, aid2 { 29, 36, 36, 36, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 16, 16, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 25, 26, 45, 46, 47, 27, 49, 50, 29, 51, 30, 52, 28, 53, 31, 54, 34, 35, 32, 36, 33, 33, 55, 32, 56, 57, 58, 38, 59, 39, 60, 38, 39, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -6457, 10, -4 }, { 60216, 10, -4 }, { 58246, 10, -4 }, { 52989, 10, -4 }, { 1128, 10, -4 }, { 6838, 10, -4 }, { 22133, 10, -4 }, { -50954, 10, -4 }, { -45675, 10, -4 }, { -6197, 10, -4 }, { -13055, 10, -4 }, { 7785, 10, -4 }, { -25987, 10, -4 }, { -19246, 10, -4 }, { -28873, 10, -4 }, { -4281, 10, -4 }, { 51, 10, -2 }, { -2727, 10, -3 }, { 15461, 10, -4 }, { -21807, 10, -4 }, { 10846, 10, -4 }, { -42736, 10, -4 }, { -16052, 10, -4 }, { -39666, 10, -4 }, { 28516, 10, -4 }, { 12016, 10, -4 }, { 10662, 10, -4 }, { 38128, 10, -4 }, { -17229, 10, -4 }, { -40845, 10, -4 }, { 21628, 10, -4 }, { 34683, 10, -4 }, { -29625, 10, -4 }, { 2006, 10, -4 }, { 19141, 10, -4 }, { 5209, 10, -3 }, { 10305, 10, -4 }, { 1826, 10, -4 }, { 18962, 10, -4 }, { -64872, 10, -4 }, { 10124, 10, -4 }, { -33411, 10, -4 }, { 2327, 10, -4 }, { 9268, 10, -4 }, { -17085, 10, -4 }, { -32451, 10, -4 }, { -18014, 10, -4 }, { 13971, 10, -4 }, { 20835, 10, -4 }, { 3872, 10, -4 }, { -6324, 10, -4 }, { -4849, 10, -3 }, { 31299, 10, -4 }, { 1906, 10, -4 }, { -50493, 10, -4 }, { 18943, 10, -4 }, { 42015, 10, -4 }, { -30536, 10, -4 }, { -4656, 10, -4 }, { 26016, 10, -4 }, { -4998, 10, -4 }, { 25614, 10, -4 }, { -66689, 10, -4 }, { -6829, 10, -3 }, { -70419, 10, -4 } }, y { { 2486, 10, -3 }, { -10943, 10, -4 }, { -29884, 10, -4 }, { -11375, 10, -4 }, { 56634, 10, -4 }, { 46029, 10, -4 }, { 54143, 10, -4 }, { -19715, 10, -4 }, { -23685, 10, -4 }, { -25405, 10, -4 }, { -444, 10, -3 }, { -1288, 10, -3 }, { -5369, 10, -4 }, { -28357, 10, -4 }, { -18944, 10, -4 }, { -13916, 10, -4 }, { -34282, 10, -4 }, { 5944, 10, -4 }, { -26967, 10, -4 }, { -42219, 10, -4 }, { -1845, 10, -4 }, { -21108, 10, -4 }, { 10308, 10, -4 }, { 11946, 10, -4 }, { -25842, 10, -4 }, { -21306, 10, -4 }, { 11018, 10, -4 }, { -19055, 10, -4 }, { 20675, 10, -4 }, { 22312, 10, -4 }, { -14522, 10, -4 }, { -13393, 10, -4 }, { 26678, 10, -4 }, { 21302, 10, -4 }, { 12664, 10, -4 }, { -17854, 10, -4 }, { 34877, 10, -4 }, { 33231, 10, -4 }, { 24594, 10, -4 }, { -21545, 10, -4 }, { 47638, 10, -4 }, { -3579, 10, -4 }, { -43088, 10, -4 }, { -38427, 10, -4 }, { -43437, 10, -4 }, { -44405, 10, -4 }, { -49861, 10, -4 }, { -20861, 10, -4 }, { -3152, 10, -4 }, { -1518, 10, -4 }, { 5688, 10, -4 }, { 8706, 10, -4 }, { -30297, 10, -4 }, { -22137, 10, -4 }, { 26994, 10, -4 }, { -10117, 10, -4 }, { -8062, 10, -4 }, { 34752, 10, -4 }, { 20166, 10, -4 }, { 4799, 10, -4 }, { 41112, 10, -4 }, { 25786, 10, -4 }, { -31669, 10, -4 }, { -14081, 10, -4 }, { -20191, 10, -4 } }, z { { 24464, 10, -4 }, { 11251, 10, -4 }, { 756, 10, -4 }, { -9252, 10, -4 }, { -4076, 10, -4 }, { 14026, 10, -4 }, { 965, 10, -4 }, { -8787, 10, -4 }, { 13401, 10, -4 }, { -6092, 10, -4 }, { -15743, 10, -4 }, { -20589, 10, -4 }, { -8712, 10, -4 }, { -1514, 10, -4 }, { -2628, 10, -4 }, { -14024, 10, -4 }, { -2942, 10, -4 }, { 1383, 10, -4 }, { 5134, 10, -4 }, { 3949, 10, -4 }, { -29091, 10, -4 }, { 1886, 10, -4 }, { 8432, 10, -4 }, { 3593, 10, -4 }, { 353, 10, -4 }, { 1741, 10, -3 }, { -21306, 10, -4 }, { 7846, 10, -4 }, { 1769, 10, -3 }, { 12853, 10, -4 }, { 24903, 10, -4 }, { 20121, 10, -4 }, { 19899, 10, -4 }, { -25034, 10, -4 }, { -10352, 10, -4 }, { 2738, 10, -4 }, { -6852, 10, -4 }, { -17807, 10, -4 }, { -3126, 10, -4 }, { -5988, 10, -4 }, { 866, 10, -4 }, { -16607, 10, -4 }, { 2935, 10, -4 }, { -12206, 10, -4 }, { 13751, 10, -4 }, { 5198, 10, -4 }, { -2924, 10, -4 }, { -21362, 10, -4 }, { -33425, 10, -4 }, { -3755, 10, -3 }, { 7101, 10, -4 }, { -1856, 10, -4 }, { -9168, 10, -4 }, { 21304, 10, -4 }, { 14566, 10, -4 }, { 34461, 10, -4 }, { 26108, 10, -4 }, { 27104, 10, -4 }, { -33544, 10, -4 }, { -7405, 10, -4 }, { -20866, 10, -4 }, { 5384, 10, -4 }, { -2255, 10, -4 }, { 1247, 10, -4 }, { -15311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ABC0000002E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043921, 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 { 35522, 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 { "10675989 125 18052546766453413825", "10816530 23 17255399319812388088", "12156800 1 16556818284374587490", "12355185 1 18047791181078710076", "133893 2 17459209480756194543", "14068700 675 18339913896611324951", "14394314 77 18410300185820200212", "14725015 67 16251383094138377567", "14840074 17 18042984077196528820", "14955137 171 18335140907897684150", "15200665 1 17178543473714329540", "17980427 23 18271525308714124335", "20600515 1 18128264393432654445", "21033648 29 17774142540112643250", "2132832 1 18411978075107878743", "23559900 14 18264481948743181943", "3493558 16 18270399533287253096", "35225 105 17483931819270332904", "392239 28 18040707044877507250", "463206 1 18261121759092207944", "469060 322 17603860049701582706", "581034 39 17907029374233234642", "6086070 43 18409161122112032207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76616, 10, -2 }, { 926, 10, -2 }, { 698, 10, -2 }, { 233, 10, -2 }, { 39, 10, -2 }, { 836, 10, -2 }, { -19, 10, -2 }, { -924, 10, -2 }, { 218, 10, -2 }, { 111, 10, -2 }, { 91, 10, -2 }, { 54, 10, -2 }, { 91, 10, -2 }, { -224, 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 { 1669686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4177, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 46, 167, 16, 106, 2, 84, 121, 135, 151, 169, 172, 80, 129, 132, 162, 67, 174, 14, 155, 41, 73, 163, 157, 36, 120, 98, 92, 85, 146, 83, 139, 148, 134, 86, 1, 33, 9, 165, 79, 105, 10, 153, 137, 25, 150, 32, 125, 114, 44, 141, 63, 158, 87, 93, 24, 91, 64, 27, 115, 160, 76, 68, 5, 40, 43, 152, 56, 12, 138, 23, 136, 21, 164, 142, 54, 96, 8, 28, 39, 104, 59, 66, 111, 149, 49, 37, 48, 74, 140, 89, 88, 100, 55, 90, 31, 128, 116, 17, 3, 122, 61, 97, 77, 70, 53, 34, 161, 95, 52, 175, 65, 71, 11, 131, 170, 62, 47, 30, 18, 147, 144, 78, 112, 117, 166, 103, 119, 19, 113, 13, 94, 26, 35, 118, 6, 58, 102, 123, 130, 107, 99, 50, 159, 133, 45, 176, 20, 38, 4, 177, 81, 156, 109, 126, 168, 29, 60, 82, 69, 173, 143, 7, 22, 51, 110, 75, 42, 15, 124, 127, 154, 72, 171, 108, 145, 101, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.19", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 0.19", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 1.16", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 0.28", "41 1.16", "48 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 29 30 33 rings", "6 19 25 26 28 31 32 rings", "6 27 34 35 37 38 39 rings" } } }, count { heavy-atom 41, 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 } } }