PC-Compounds ::= { { id { id cid 55605334 }, 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 }, element { s, s, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 24 }, aid2 { 8, 9, 11, 12, 19, 15, 8, 15, 25, 23, 9, 10, 14, 10, 16, 23, 13, 17, 15, 18, 19, 20, 26, 27, 28, 29, 30, 31, 18, 32, 33, 21, 22, 34, 24, 35, 24, 36, 37 }, order { single, single, single, single, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, 37 }, conformers { { x { { 40484, 10, -4 }, { -12618, 10, -4 }, { -47612, 10, -4 }, { 15323, 10, -4 }, { 16268, 10, -4 }, { 25873, 10, -4 }, { 51333, 10, -4 }, { 30184, 10, -4 }, { 54468, 10, -4 }, { 37266, 10, -4 }, { -28103, 10, -4 }, { -4836, 10, -4 }, { -39795, 10, -4 }, { 61497, 10, -4 }, { 9421, 10, -4 }, { 67787, 10, -4 }, { -27335, 10, -4 }, { -13856, 10, -4 }, { -49242, 10, -4 }, { -41638, 10, -4 }, { -60534, 10, -4 }, { -5293, 10, -3 }, { 30975, 10, -4 }, { -62379, 10, -4 }, { 10551, 10, -4 }, { 61779, 10, -4 }, { 71555, 10, -4 }, { 59162, 10, -4 }, { 73287, 10, -4 }, { 67214, 10, -4 }, { 73663, 10, -4 }, { -35976, 10, -4 }, { -11016, 10, -4 }, { -34473, 10, -4 }, { -67889, 10, -4 }, { -5438, 10, -3 }, { -71174, 10, -4 } }, y { { 14419, 10, -4 }, { -123, 10, -4 }, { 9292, 10, -4 }, { 26721, 10, -4 }, { 3309, 10, -4 }, { -34234, 10, -4 }, { -8763, 10, -4 }, { 756, 10, -4 }, { 4618, 10, -4 }, { -11, 10, -1 }, { 7142, 10, -4 }, { 1511, 10, -3 }, { -1308, 10, -4 }, { -1953, 10, -3 }, { 15648, 10, -4 }, { 11073, 10, -4 }, { 2087, 10, -3 }, { 25487, 10, -4 }, { 11, 10, -3 }, { -10911, 10, -4 }, { -8076, 10, -4 }, { -19098, 10, -4 }, { -2383, 10, -3 }, { -1768, 10, -3 }, { -5103, 10, -4 }, { -23325, 10, -4 }, { -16082, 10, -4 }, { -27882, 10, -4 }, { 8392, 10, -4 }, { 22001, 10, -4 }, { 7791, 10, -4 }, { 27371, 10, -4 }, { 35919, 10, -4 }, { -12141, 10, -4 }, { -697, 10, -3 }, { -2656, 10, -3 }, { -2405, 10, -3 } }, z { { 923, 10, -4 }, { 1336, 10, -4 }, { -1794, 10, -3 }, { 2179, 10, -4 }, { 913, 10, -4 }, { -2384, 10, -4 }, { -1284, 10, -4 }, { 22, 10, -3 }, { -346, 10, -4 }, { -957, 10, -4 }, { 2133, 10, -4 }, { 2116, 10, -4 }, { 1861, 10, -4 }, { -2492, 10, -4 }, { 1836, 10, -4 }, { -313, 10, -4 }, { 2975, 10, -4 }, { 2964, 10, -4 }, { -8301, 10, -4 }, { 11806, 10, -4 }, { -8519, 10, -4 }, { 11591, 10, -4 }, { -1745, 10, -4 }, { 1428, 10, -4 }, { 557, 10, -4 }, { -1276, 10, -3 }, { 97, 10, -4 }, { 4198, 10, -4 }, { 8771, 10, -4 }, { -737, 10, -4 }, { -8954, 10, -4 }, { 3584, 10, -4 }, { 3556, 10, -4 }, { 19895, 10, -4 }, { -16433, 10, -4 }, { 19348, 10, -4 }, { 1262, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0350785600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 535881, 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 { 30447, 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 { "10447042 23 18409725154112504798", "10835480 77 18335130982133129325", "11719270 70 18409442597115518802", "11963148 33 18336820996209546898", "12516196 113 18272651268175573768", "12633257 1 16128373817883877037", "12760667 363 18413672418262871689", "13402501 40 18335423494980488386", "13533116 47 18200593712792611472", "13685833 64 18409452522647529987", "13955234 65 17985262130062549784", "14251751 18 18041002886008289063", "14461889 52 18410850002184935624", "14840074 17 17846495941801712263", "15183329 4 16732975436275945297", "15196674 1 18339645538659440784", "15348495 7 11527939084425886231", "15352361 1 18410577279692067171", "15483637 11 17978510059347891070", "15510800 12 17824549797597676099", "15537594 2 18059853999538359055", "17492 89 18196656190392878134", "17857418 61 18412546513486042241", "17870717 6 17748824142590211611", "20028762 73 18271241613466791806", "20567600 247 18272082846877045791", "20645477 70 18335136539725494305", "21033650 10 16660635229496445973", "21197605 99 18342179998935228622", "21267235 1 18342464733754394628", "21521721 280 18129946805722426688", "21623969 137 18412266150916833086", "22393880 68 17967522463825982337", "23198884 109 15357692003198100673", "23522609 53 18055949625148590816", "23559900 14 18335977666363693425", "25025965 108 18057584491591473574", "3004659 81 18113615694357037944", "314194 84 18273492390185872365", "329604 57 18408608062988459208", "351380 3 17917990585727781047", "4073 2 18335707108934951209", "46194498 28 17822006562208246100", "463206 1 18269274728323296295", "465052 167 18273218628991531116", "5104073 3 18272088241413836760", "5283173 99 18040709230451670597", "5718773 13 18336261224969274410", "59682541 35 18271798069613609288", "59755656 215 18334293188584756570", "6431902 208 18411702084445767099", "9709674 26 18265905657291994162", "9862886 166 18040719211754953043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4785, 10, -1 }, { 1767, 10, -2 }, { 296, 10, -2 }, { 9, 10, -1 }, { 91, 10, -2 }, { 66, 10, -2 }, { 1, 10, -1 }, { 793, 10, -2 }, { 158, 10, -2 }, { 132, 10, -2 }, { -18, 10, -2 }, { -134, 10, -2 }, { 8, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1018448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 23, 10, 30, 27, 37, 11, 28, 38, 7, 17, 16, 43, 34, 32, 5, 40, 4, 9, 29, 39, 2, 20, 35, 36, 25, 3, 41, 26, 6, 22, 18, 31, 42, 33, 15, 12, 24, 19, 13, 21, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.02", "11 -0.01", "12 -0.05", "13 0.05", "14 0.18", "15 0.71", "16 0.18", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 0.37", "3 -0.19", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.49", "6 -0.56", "7 -0.18", "8 0.1", "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 { 4, 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 { "6", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 10 rings", "5 2 11 12 17 18 rings", "6 13 19 20 21 22 24 rings" } } }, count { heavy-atom 24, 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 3 } } }