PC-Compounds ::= { { id { id cid 60829 }, 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 }, element { f, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 15, 16, 7, 9, 7, 29, 6, 8, 20, 7, 11, 18, 10, 9, 12, 19, 21, 22, 13, 14, 23, 24, 25, 26, 27, 28, 16, 30, 15, 31, 17, 17, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 7, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 4, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 19, parity clockwise, 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 }, conformers { { x { { -30188, 10, -4 }, { -38441, 10, -4 }, { 12896, 10, -4 }, { 9567, 10, -4 }, { 29174, 10, -4 }, { 14546, 10, -4 }, { 7665, 10, -4 }, { 33863, 10, -4 }, { 2709, 10, -3 }, { -7317, 10, -4 }, { 10377, 10, -4 }, { 49034, 10, -4 }, { -16194, 10, -4 }, { -11984, 10, -4 }, { -25647, 10, -4 }, { -29856, 10, -4 }, { -34582, 10, -4 }, { 12084, 10, -4 }, { 31225, 10, -4 }, { 33659, 10, -4 }, { 2992, 10, -3 }, { 30051, 10, -4 }, { 15955, 10, -4 }, { 12229, 10, -4 }, { -214, 10, -4 }, { 52746, 10, -4 }, { 52199, 10, -4 }, { 53918, 10, -4 }, { 18305, 10, -4 }, { -12767, 10, -4 }, { -5275, 10, -4 }, { -4522, 10, -3 } }, y { { 26426, 10, -4 }, { -19094, 10, -4 }, { 10017, 10, -4 }, { -12609, 10, -4 }, { -6834, 10, -4 }, { -6841, 10, -4 }, { -2626, 10, -4 }, { 634, 10, -3 }, { 9971, 10, -4 }, { -388, 10, -4 }, { -2075, 10, -3 }, { 6084, 10, -4 }, { -10984, 10, -4 }, { 12238, 10, -4 }, { 14287, 10, -4 }, { -8936, 10, -4 }, { 37, 10, -2 }, { 414, 10, -4 }, { 13775, 10, -4 }, { -9305, 10, -4 }, { 317, 10, -3 }, { 20055, 10, -4 }, { -23507, 10, -4 }, { -28511, 10, -4 }, { -2103, 10, -3 }, { 15873, 10, -4 }, { -1321, 10, -4 }, { 364, 10, -3 }, { -1664, 10, -3 }, { -20926, 10, -4 }, { 20645, 10, -4 }, { 5297, 10, -4 } }, z { { -6756, 10, -4 }, { 3365, 10, -4 }, { 8711, 10, -4 }, { 14284, 10, -4 }, { -7413, 10, -4 }, { -9103, 10, -4 }, { 4203, 10, -4 }, { -3013, 10, -4 }, { 10176, 10, -4 }, { 2081, 10, -4 }, { -13994, 10, -4 }, { -1458, 10, -4 }, { 3712, 10, -4 }, { -1456, 10, -4 }, { -3377, 10, -4 }, { 1791, 10, -4 }, { -1755, 10, -4 }, { -1698, 10, -3 }, { -10644, 10, -4 }, { -16233, 10, -4 }, { 18303, 10, -4 }, { 13262, 10, -4 }, { -23025, 10, -4 }, { -6494, 10, -4 }, { -16707, 10, -4 }, { 1762, 10, -4 }, { 5975, 10, -4 }, { -10956, 10, -4 }, { 12923, 10, -4 }, { 6429, 10, -4 }, { -296, 10, -3 }, { -3243, 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 "0000ED9D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 281228, 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 { 35561, 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 { "10498660 4 18187921746977796437", "10608611 8 18413105039491617541", "10646746 165 18408319969519944948", "107287 299 17917712396153177295", "12186901 62 18410295817362992020", "12236239 1 16660641873103249760", "12403259 415 18131349748041520120", "12670546 56 17749659762621303920", "13380535 21 18339929199447295137", "13464514 151 18126007066069821240", "14289901 80 18186804690276175650", "14993402 34 16009026237277804306", "15219456 202 18272092668912980559", "15309172 13 17561368408616595543", "15775835 57 18040997280685493137", "16945 1 18263351645950918483", "17134986 127 17541937586160445685", "17844478 74 18341900726922552867", "18186145 218 18131082510712168100", "200 152 17203605991229935901", "20344682 1 18270407203497631902", "20510252 161 18339927022289474249", "20645477 56 18336268934081986717", "20645477 70 17417532393372587302", "21501502 16 18262227812023656459", "22094290 60 18408888468270230937", "22802520 49 18199754639523059629", "23402539 116 18260543471805226262", "23419403 2 15480406442880157546", "23493267 7 18409444761024376296", "23557571 272 18408889559635055367", "23559900 14 18125438606137953150", "25 1 18130508526681970616", "265663 24 18260264170672726490", "2748010 2 18272365369329625101", "474 4 16227746665485753780", "5104073 3 18412546483563794210", "7364860 26 18191863414464049090", "77492 1 16660362579980507392", "81228 2 18260842488182533401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31858, 10, -2 }, { 72, 10, -1 }, { 197, 10, -2 }, { 105, 10, -2 }, { 237, 10, -2 }, { 4, 10, -2 }, { 5, 10, -2 }, { 143, 10, -2 }, { -46, 10, -2 }, { -128, 10, -2 }, { -44, 10, -2 }, { 35, 10, -2 }, { -22, 10, -2 }, { 104, 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 { 671434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 18, 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 { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.19", "10 -0.14", "13 -0.15", "14 -0.15", "15 0.19", "16 0.19", "17 -0.15", "2 -0.19", "20 0.36", "29 0.4", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "4 -0.68", "5 -0.9", "6 0.27", "7 0.7", "8 0.27", "9 0.28" } }, { 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 { 22, 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 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 10 13 14 15 16 17 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }