PC-Compounds ::= { { id { id cid 70490059 }, 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 { o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 9, 13, 16, 15, 17, 12, 16, 8, 10, 12, 8, 11, 19, 13, 20, 21, 14, 22, 14, 23, 15, 24, 25, 26, 27, 28, 18, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 15615, 10, -4 }, { 4166, 10, -3 }, { -55173, 10, -4 }, { -295, 10, -2 }, { 62015, 10, -4 }, { -20727, 10, -4 }, { 2834, 10, -4 }, { -7628, 10, -4 }, { 2582, 10, -3 }, { -23366, 10, -4 }, { 194, 10, -4 }, { -31634, 10, -4 }, { 39267, 10, -4 }, { -12906, 10, -4 }, { -46036, 10, -4 }, { 53494, 10, -4 }, { -68573, 10, -4 }, { 54643, 10, -4 }, { -5373, 10, -4 }, { 2421, 10, -3 }, { 26071, 10, -4 }, { -3339, 10, -3 }, { 7806, 10, -4 }, { 47192, 10, -4 }, { 39172, 10, -4 }, { -14966, 10, -4 }, { -48596, 10, -4 }, { -46622, 10, -4 }, { -69625, 10, -4 }, { -71567, 10, -4 }, { -7512, 10, -3 }, { 54471, 10, -4 }, { 64127, 10, -4 }, { 4647, 10, -3 } }, y { { 3684, 10, -4 }, { -3379, 10, -4 }, { -13358, 10, -4 }, { -18919, 10, -4 }, { -765, 10, -3 }, { 2378, 10, -4 }, { 7548, 10, -4 }, { -1589, 10, -4 }, { 13541, 10, -4 }, { 15483, 10, -4 }, { 20654, 10, -4 }, { -7148, 10, -4 }, { 7268, 10, -4 }, { 24619, 10, -4 }, { -2769, 10, -4 }, { -10036, 10, -4 }, { -9408, 10, -4 }, { -20919, 10, -4 }, { -11759, 10, -4 }, { 2187, 10, -3 }, { 17042, 10, -4 }, { 19008, 10, -4 }, { 28285, 10, -4 }, { 14779, 10, -4 }, { 3219, 10, -4 }, { 34823, 10, -4 }, { 5522, 10, -4 }, { 34, 10, -3 }, { -6397, 10, -4 }, { -1216, 10, -4 }, { -17965, 10, -4 }, { -16596, 10, -4 }, { -26196, 10, -4 }, { -28065, 10, -4 } }, z { { -4224, 10, -4 }, { 3286, 10, -4 }, { -751, 10, -4 }, { -5079, 10, -4 }, { -6768, 10, -4 }, { -19, 10, -3 }, { -1592, 10, -4 }, { -2884, 10, -4 }, { -2704, 10, -4 }, { 3795, 10, -4 }, { 2393, 10, -4 }, { -1537, 10, -4 }, { -5838, 10, -4 }, { 5089, 10, -4 }, { 1429, 10, -4 }, { 1682, 10, -4 }, { 1972, 10, -4 }, { 11921, 10, -4 }, { -6002, 10, -4 }, { -9651, 10, -4 }, { 7692, 10, -4 }, { 6007, 10, -4 }, { 3591, 10, -4 }, { -4934, 10, -4 }, { -16025, 10, -4 }, { 8193, 10, -4 }, { -5258, 10, -4 }, { 11918, 10, -4 }, { 12439, 10, -4 }, { -4636, 10, -4 }, { 12, 10, -3 }, { 21956, 10, -4 }, { 1056, 10, -3 }, { 10663, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043397CB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481178, 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 { 25382, 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 { "10753850 27 18186514402052940922", "12236239 1 18259706683385020652", "12760667 363 18412544319053256927", "12839892 36 18130503046515081246", "13167823 11 18408604730510374024", "13288520 33 18411984645727417861", "13533116 47 18335701667664944200", "13551218 46 18343866589020046935", "13862211 1 18343582980040260311", "1420 369 18410856551545837610", "14251752 14 18187358801730506653", "15042514 8 18341897333798792337", "17857418 61 18409728452568331626", "18006028 8 18272932734878730829", "19784866 140 18114176441303414569", "19784866 240 18113060432389788917", "200 152 18335417963141329404", "20403669 9 18343025492863272390", "204376 136 8935010269517647789", "20767249 213 10231758885811056495", "21150785 3 16008754632019862918", "21267235 1 18411426111000259863", "22079108 93 13902188200845278301", "2297311 6 18059585654930819092", "23198884 109 15357695271467636085", "23402539 116 18201717354042145261", "23557571 272 17703521995250676580", "23559900 14 18339355366189664296", "25147074 1 18338817666006383516", "28498 318 18334573534681147303", "3004659 81 18187645825482885364", "335352 9 18412826906911644957", "351380 3 18335419058722175178", "4072396 5 17917716820391355703", "465052 167 18341337785195251335", "5104073 3 18202278079181636160", "5207 217 8790884073735634529", "559249 180 18262795155644082425", "573450 72 18338233744307359008", "59755656 215 18411983529031023287", "76465 3 18409728456715709896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 151, 10, -1 }, { 221, 10, -2 }, { 78, 10, -2 }, { 315, 10, -2 }, { 47, 10, -2 }, { 8, 10, -2 }, { -1184, 10, -2 }, { 88, 10, -2 }, { 1, 10, -1 }, { 44, 10, -2 }, { 57, 10, -2 }, { -11, 10, -2 }, { -117, 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 { 69148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 199, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 67, 65, 21, 49, 24, 35, 33, 27, 61, 45, 19, 28, 64, 47, 38, 53, 31, 22, 55, 15, 30, 44, 8, 56, 4, 57, 50, 26, 32, 60, 5, 54, 52, 29, 36, 59, 41, 17, 58, 14, 11, 46, 18, 25, 39, 34, 48, 9, 16, 62, 20, 23, 40, 1, 51, 7, 69, 43, 37, 10, 6, 68, 66, 13, 42, 2, 12, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.42", "13 0.28", "14 -0.15", "15 0.34", "16 0.66", "17 0.28", "18 0.06", "19 0.15", "2 -0.43", "22 0.15", "23 0.15", "26 0.15", "3 -0.56", "4 -0.57", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 0.28" } }, { 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 { 8, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 10 11 14 rings" } } }, count { heavy-atom 18, 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 } } }