PC-Compounds ::= { { id { id cid 63382 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 7, 4, 6, 7, 6, 9, 5, 10, 11, 14, 15, 8, 9, 16, 17, 13, 21, 12, 22, 13, 18, 23, 24, 25, 26, 27, 28, 29, 19, 30, 20, 31, 32, 33, 34, 20, 35, 36 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -3657, 10, -4 }, { 673, 10, -4 }, { -1767, 10, -3 }, { 14886, 10, -4 }, { 21719, 10, -4 }, { -4933, 10, -4 }, { -7519, 10, -4 }, { -22059, 10, -4 }, { -26498, 10, -4 }, { 21665, 10, -4 }, { 35516, 10, -4 }, { 42387, 10, -4 }, { 35462, 10, -4 }, { 14616, 10, -4 }, { 3908, 10, -4 }, { -31175, 10, -4 }, { -40242, 10, -4 }, { 57137, 10, -4 }, { -44838, 10, -4 }, { -49376, 10, -4 }, { 16359, 10, -4 }, { 40963, 10, -4 }, { 40695, 10, -4 }, { 21504, 10, -4 }, { 7107, 10, -4 }, { 9751, 10, -4 }, { 11205, 10, -4 }, { 924, 10, -3 }, { -2061, 10, -4 }, { -27843, 10, -4 }, { -4393, 10, -3 }, { 59341, 10, -4 }, { 6188, 10, -3 }, { 61737, 10, -4 }, { -51942, 10, -4 }, { -60018, 10, -4 } }, y { { -20398, 10, -4 }, { 2757, 10, -4 }, { 1787, 10, -3 }, { 64, 10, -3 }, { -273, 10, -4 }, { 1555, 10, -3 }, { -8732, 10, -4 }, { -617, 10, -3 }, { 7031, 10, -4 }, { -475, 10, -4 }, { -2329, 10, -4 }, { -3458, 10, -4 }, { -253, 10, -3 }, { 899, 10, -4 }, { 27771, 10, -4 }, { -16794, 10, -4 }, { 9516, 10, -4 }, { -5655, 10, -4 }, { -14182, 10, -4 }, { -1036, 10, -4 }, { 231, 10, -4 }, { -3078, 10, -4 }, { -3409, 10, -4 }, { -74, 10, -4 }, { -7001, 10, -4 }, { 10662, 10, -4 }, { 28091, 10, -4 }, { 27356, 10, -4 }, { 36933, 10, -4 }, { -2712, 10, -3 }, { 19731, 10, -4 }, { -16358, 10, -4 }, { -587, 10, -4 }, { -1657, 10, -4 }, { -22396, 10, -4 }, { 1008, 10, -4 } }, z { { 1798, 10, -4 }, { 1833, 10, -4 }, { 73, 10, -3 }, { 1631, 10, -4 }, { -10439, 10, -4 }, { 1614, 10, -4 }, { 1815, 10, -4 }, { 1112, 10, -4 }, { 35, 10, -3 }, { 13719, 10, -4 }, { -10426, 10, -4 }, { 1661, 10, -4 }, { 13733, 10, -4 }, { -23534, 10, -4 }, { 3041, 10, -4 }, { 954, 10, -4 }, { -572, 10, -4 }, { 1679, 10, -4 }, { 39, 10, -4 }, { -736, 10, -4 }, { 23176, 10, -4 }, { -19809, 10, -4 }, { 23217, 10, -4 }, { -31998, 10, -4 }, { -24565, 10, -4 }, { -24444, 10, -4 }, { -5091, 10, -4 }, { 12579, 10, -4 }, { 2745, 10, -4 }, { 1507, 10, -4 }, { -1133, 10, -4 }, { 1062, 10, -4 }, { -6794, 10, -4 }, { 10781, 10, -4 }, { -88, 10, -4 }, { -1449, 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 "0000F79600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 832539, 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 { 20326, 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 { "10062212 137 18187364346380317731", "11132069 177 18412546492296003289", "12119455 92 16917061162003220502", "12236239 1 17749108872666835874", "13140716 1 18339366387397174721", "13288520 33 18410573976598569762", "13862211 1 18411133662873062603", "14115302 16 17822296828639697171", "14289901 80 15626223494445280203", "14386348 63 17917714590939442350", "15196674 1 18338796818445527721", "15375358 24 17846499218803437533", "15536298 74 18269833280187839841", "15788980 27 17749390360322772009", "15848700 24 18272083924549450421", "16752209 62 18334009484583043435", "16945 1 18411422791655256281", "17349148 13 18186522094197313247", "17804303 29 18410572920579940561", "18186145 218 13334736847157474213", "19141452 34 17632295718145416439", "19862831 5 17822015315113691430", "200 152 16877661249216510644", "20028762 73 18057887051327349279", "20233049 118 18333449854417652796", "20279233 1 17775571935371890471", "20344682 1 17704354351375369900", "20600515 1 18342748420080645636", "21033648 29 17131539579392132347", "21267235 1 18409452514084189971", "22079108 93 14404889328381110502", "22854114 59 16271927112256887166", "2297311 6 18342746191540738532", "23366157 5 17898850416008156885", "23402539 116 18343014488961718822", "23557571 272 18202006477986487532", "23559900 14 18270967843433757910", "26918003 58 16487256581826908995", "2748010 2 18193553600617934257", "296302 2 15123791790440105775", "335352 9 18410853262023012229", "34797466 226 18200327614663633196", "4340502 62 14979958103327185599", "474 4 16951701387864500540", "5104073 3 18268999850885208481", "59755656 215 18338235955635716054", "67856867 119 18115875264389535004", "69090 78 17274816973999217295", "7364860 26 18055916738578217081", "7495541 125 18131067156399445920", "77492 1 17676492718063569280", "81228 2 18056502576496637921", "8272917 22 14476976553187215709", "8863177 126 17752781400935032387", "9709674 26 18122060077256037611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 972, 10, -2 }, { 183, 10, -2 }, { 122, 10, -2 }, { 128, 10, -2 }, { 83, 10, -2 }, { -52, 10, -2 }, { -299, 10, -2 }, { 53, 10, -2 }, { -13, 10, -1 }, { 21, 10, -2 }, { 131, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 869427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.14", "15 0.06", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.24", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.63", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 0.12", "5 -0.14", "6 0.45", "7 0.54", "8 0.09", "9 0.18" } }, { 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 { 1, 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 { "4", "1 1 acceptor", "6 2 3 6 7 8 9 rings", "6 4 5 10 11 12 13 rings", "6 8 9 16 17 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }