PC-Compounds ::= { { id { id cid 30874413 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 15, 20, 12, 19, 9, 7, 9, 22, 15, 18, 21, 10, 11, 9, 15, 16, 13, 23, 14, 24, 13, 14, 25, 26, 17, 27, 18, 28, 29, 21, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, single, double, triple, double, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 38307, 10, -4 }, { -48381, 10, -4 }, { 14535, 10, -4 }, { 5953, 10, -4 }, { 52858, 10, -4 }, { -80329, 10, -4 }, { -7714, 10, -4 }, { 29692, 10, -4 }, { 15986, 10, -4 }, { -12818, 10, -4 }, { -16276, 10, -4 }, { -35046, 10, -4 }, { -26484, 10, -4 }, { -29942, 10, -4 }, { 40347, 10, -4 }, { 32027, 10, -4 }, { 44766, 10, -4 }, { 54746, 10, -4 }, { -57206, 10, -4 }, { 55079, 10, -4 }, { -701, 10, -2 }, { 8886, 10, -4 }, { -6855, 10, -4 }, { -12421, 10, -4 }, { -30417, 10, -4 }, { -36211, 10, -4 }, { 24053, 10, -4 }, { 46821, 10, -4 }, { 64853, 10, -4 }, { -53161, 10, -4 }, { -58672, 10, -4 }, { 55181, 10, -4 }, { 58139, 10, -4 }, { 62223, 10, -4 } }, y { { 21244, 10, -4 }, { 6478, 10, -4 }, { 9238, 10, -4 }, { -4598, 10, -4 }, { -993, 10, -4 }, { -1565, 10, -4 }, { -1816, 10, -4 }, { -4343, 10, -4 }, { 879, 10, -4 }, { 7453, 10, -4 }, { -8297, 10, -4 }, { 3756, 10, -4 }, { 10239, 10, -4 }, { -5512, 10, -4 }, { 3634, 10, -4 }, { -17944, 10, -4 }, { -2308, 10, -3 }, { -14264, 10, -4 }, { -4047, 10, -4 }, { 26197, 10, -4 }, { -2658, 10, -4 }, { -11457, 10, -4 }, { 12878, 10, -4 }, { -15497, 10, -4 }, { 17467, 10, -4 }, { -1057, 10, -3 }, { -24663, 10, -4 }, { -33645, 10, -4 }, { -17765, 10, -4 }, { -13889, 10, -4 }, { -3631, 10, -4 }, { 36981, 10, -4 }, { 21168, 10, -4 }, { 24017, 10, -4 } }, z { { -31, 10, -2 }, { -1773, 10, -4 }, { 14451, 10, -4 }, { -2515, 10, -4 }, { -287, 10, -3 }, { 6494, 10, -4 }, { -2331, 10, -4 }, { 3182, 10, -4 }, { 5594, 10, -4 }, { 6758, 10, -4 }, { -11233, 10, -4 }, { -1956, 10, -4 }, { 6946, 10, -4 }, { -11046, 10, -4 }, { -669, 10, -4 }, { 4884, 10, -4 }, { 2713, 10, -4 }, { -1117, 10, -4 }, { -5639, 10, -4 }, { -7903, 10, -4 }, { 1129, 10, -4 }, { -9443, 10, -4 }, { 13954, 10, -4 }, { -18409, 10, -4 }, { 14045, 10, -4 }, { -18329, 10, -4 }, { 795, 10, -3 }, { 3992, 10, -4 }, { -2931, 10, -4 }, { -2944, 10, -4 }, { -16491, 10, -4 }, { -9713, 10, -4 }, { -17118, 10, -4 }, { 84, 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 "01D71B2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695689, 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 { 40597, 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 { "10299344 5 18272934934297547243", "10411042 1 18119245053350125882", "10595046 47 18411698807069170261", "12107183 9 17620475705615431114", "12166972 35 18335423465337853317", "12236239 1 18343021077494369557", "12516196 113 16370725933506036471", "12616971 3 17917700310647872141", "12730499 353 17894630353236737298", "12788726 201 17489316277740158353", "13533116 47 18411980265034673752", "13862211 1 17632566159556547071", "14251764 18 17917989477436288411", "14294032 229 16557091990494328265", "14341114 176 18407761443535605013", "14461889 52 17968940927898194378", "14933364 13 18261110760329796229", "17834072 33 18410290319789048334", "17844677 252 18334297526617711621", "18335252 98 18261397818658503243", "20157964 124 18334296487515122740", "20612939 158 18408888438960009332", "20645477 70 18337107874386334878", "21033648 29 16878215407424670748", "21150785 3 16732990816654227983", "21267235 1 18130509639284443006", "21781051 124 17346327050038577015", "220451 1 18130785685707217983", "221357 26 18187361004553052212", "23035841 295 18272368668634771619", "23081809 10 18060695109507780919", "23402539 116 15769764755090261629", "23424782 7 17822860887417380715", "23522609 53 17916046671062168969", "23559900 14 18260546775199358537", "3004659 81 18201438052387379950", "3411729 13 14780413287437379238", "34797466 226 17023191530400878215", "4073 2 18041001803259909875", "4340502 62 17894345600888847418", "46194498 28 18334292033691786860", "465052 167 18202563968888756799", "474 4 18188211026411152620", "6025842 7 18409450293670312046", "6327066 14 17899424375060264236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40934, 10, -2 }, { 1765, 10, -2 }, { 197, 10, -2 }, { 96, 10, -2 }, { 2416, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { -25, 10, -2 }, { 44, 10, -2 }, { -481, 10, -2 }, { 15, 10, -2 }, { 25, 10, -2 }, { 8, 10, -2 }, { -107, 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 { 852689, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2338, 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, 18, 51, 28, 22, 20, 16, 39, 53, 48, 4, 38, 35, 10, 43, 49, 44, 27, 36, 41, 30, 12, 32, 26, 21, 47, 5, 40, 34, 15, 37, 6, 31, 46, 52, 17, 25, 24, 33, 11, 50, 29, 9, 23, 42, 14, 45, 8, 3, 19, 7, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.33", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.15", "17 -0.15", "18 0.16", "19 0.48", "2 -0.36", "20 0.23", "21 0.36", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.55", "5 -0.62", "6 -0.56", "7 0.12", "8 0.09", "9 0.54" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 5 8 15 16 17 18 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 2 } } }