PC-Compound ::= { id { id cid 2022 }, 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 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 15, 15, 15, 16, 16 }, aid2 { 10, 15, 13, 16, 27, 9, 10, 12, 9, 14, 20, 11, 12, 13, 14, 14, 25, 26, 11, 17, 18, 13, 19, 16, 21, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 2584, 10, -3 }, { -37999, 10, -4 }, { 42188, 10, -4 }, { 4335, 10, -4 }, { -6945, 10, -4 }, { -12428, 10, -4 }, { -29368, 10, -4 }, { -19471, 10, -4 }, { -6018, 10, -4 }, { 17296, 10, -4 }, { -16158, 10, -4 }, { -43, 10, -4 }, { -28759, 10, -4 }, { -19089, 10, -4 }, { 38997, 10, -4 }, { 47623, 10, -4 }, { 21002, 10, -4 }, { 16282, 10, -4 }, { 6218, 10, -4 }, { 582, 10, -4 }, { 43205, 10, -4 }, { 38558, 10, -4 }, { 57866, 10, -4 }, { 47811, 10, -4 }, { -11514, 10, -4 }, { -27753, 10, -4 }, { 33044, 10, -4 } }, y { { 3522, 10, -4 }, { 9358, 10, -4 }, { -1432, 10, -3 }, { 997, 10, -3 }, { -11578, 10, -4 }, { 22145, 10, -4 }, { -10947, 10, -4 }, { -30975, 10, -4 }, { 1571, 10, -4 }, { 6821, 10, -4 }, { 9044, 10, -4 }, { 22397, 10, -4 }, { 2839, 10, -4 }, { -17472, 10, -4 }, { 529, 10, -4 }, { -2903, 10, -4 }, { 15632, 10, -4 }, { -1595, 10, -4 }, { 31189, 10, -4 }, { -17177, 10, -4 }, { 9164, 10, -4 }, { -8035, 10, -4 }, { -52, 10, -2 }, { 5309, 10, -4 }, { -35877, 10, -4 }, { -36443, 10, -4 }, { -12166, 10, -4 } }, z { { 637, 10, -4 }, { -9813, 10, -4 }, { -13409, 10, -4 }, { 6027, 10, -4 }, { 586, 10, -3 }, { -2604, 10, -4 }, { -2715, 10, -4 }, { 4806, 10, -4 }, { 3712, 10, -4 }, { 11503, 10, -4 }, { -1528, 10, -4 }, { 2026, 10, -4 }, { -5102, 10, -4 }, { 2401, 10, -4 }, { 5095, 10, -4 }, { -6896, 10, -4 }, { 16855, 10, -4 }, { 18433, 10, -4 }, { 2712, 10, -4 }, { 9727, 10, -4 }, { 10361, 10, -4 }, { 11923, 10, -4 }, { -3834, 10, -4 }, { -1413, 10, -3 }, { 8742, 10, -4 }, { 2717, 10, -4 }, { -15928, 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 "000007E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 376564, 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 { 50991, 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 { "10465860 71 18260548948226216604", "10756046 5 18042409212598166516", "11127187 94 18335138708615134102", "13544592 145 18343295959749126000", "14115302 16 18333734628056159484", "14790565 3 18051133588557386297", "14911166 2 18336815447089889405", "16945 1 18190157105835780137", "17870717 6 18341065025382391758", "200 152 16845567600134421276", "20645476 183 17603301544574972235", "20645477 70 17418088819872137268", "20871998 22 18050005798531916131", "20871999 31 18260266399180478374", "21079973 296 18341044207749656920", "22713019 99 18201708553374327517", "23403322 49 18201160958203601270", "23557571 272 18265328581265002576", "23559900 14 18411974781063336328", "27216 239 10954039112273747180", "2748010 2 18047734182018896729", "4175511 318 17822002086551116581", "67856867 119 18114175402697327784", "7364860 26 17835516403059487825", "9709674 26 18271810086509999318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28676, 10, -2 }, { 736, 10, -2 }, { 239, 10, -2 }, { 95, 10, -2 }, { 883, 10, -2 }, { 86, 10, -2 }, { 6, 10, -2 }, { 224, 10, -2 }, { 272, 10, -2 }, { -175, 10, -2 }, { -16, 10, -2 }, { 5, 10, -1 }, { 8, 10, -2 }, { 111, 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 { 609089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 16, 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 "2012.02.08" }, value ivec { 1, 3, 15, 13, 10, 17, 26, 4, 6, 14, 25, 5, 20, 8, 21, 19, 22, 23, 11, 16, 18, 24, 9, 12, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.56", "10 0.54", "11 0.14", "12 0.04", "13 0.87", "14 0.55", "15 0.28", "16 0.28", "19 0.15", "2 -0.57", "20 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 0.05", "5 -0.53", "6 -0.57", "7 -0.66", "8 -0.85", "9 -0.07" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 donor", "1 7 donor", "1 8 donor", "3 4 6 12 cation", "5 4 6 9 11 12 rings", "6 5 7 9 11 13 14 rings" } } }, count { heavy-atom 16, 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 6 } }