PC-Compounds ::= { { id { id cid 45266518 }, 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, 38, 39 }, element { o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 4, 8, 6, 10, 4, 5, 7, 11, 6, 8, 10, 12, 13, 9, 18, 9, 19, 20, 21, 22, 23, 24, 14, 25, 26, 27, 28, 15, 29, 30, 31, 32, 33, 16, 34, 16, 35, 36, 17, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, below 8, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 4, bottom 9, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 5, bottom 14, below 25, 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, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 1515, 10, -3 }, { 301, 10, -4 }, { 13196, 10, -4 }, { 17626, 10, -4 }, { -2739, 10, -4 }, { 14509, 10, -4 }, { 20125, 10, -4 }, { 28969, 10, -4 }, { 20171, 10, -4 }, { -7173, 10, -4 }, { 18563, 10, -4 }, { -9838, 10, -4 }, { -7744, 10, -4 }, { -21692, 10, -4 }, { -25124, 10, -4 }, { -29903, 10, -4 }, { -44397, 10, -4 }, { 19005, 10, -4 }, { 30562, 10, -4 }, { 15456, 10, -4 }, { 34766, 10, -4 }, { 34413, 10, -4 }, { 14437, 10, -4 }, { 30529, 10, -4 }, { -5711, 10, -4 }, { 15589, 10, -4 }, { 29517, 10, -4 }, { 15115, 10, -4 }, { -6481, 10, -4 }, { -7308, 10, -4 }, { -5954, 10, -4 }, { -18488, 10, -4 }, { -2912, 10, -4 }, { -25575, 10, -4 }, { -28894, 10, -4 }, { -29429, 10, -4 }, { -46615, 10, -4 }, { -4722, 10, -3 }, { -50702, 10, -4 } }, y { { 335, 10, -4 }, { -17347, 10, -4 }, { 7589, 10, -4 }, { -2183, 10, -4 }, { 6811, 10, -4 }, { -15609, 10, -4 }, { 617, 10, -4 }, { -87, 10, -4 }, { -14556, 10, -4 }, { -8166, 10, -4 }, { 21804, 10, -4 }, { 12598, 10, -4 }, { 14992, 10, -4 }, { -10794, 10, -4 }, { 11299, 10, -4 }, { -2106, 10, -4 }, { -5198, 10, -4 }, { -23879, 10, -4 }, { 3933, 10, -4 }, { 27, 10, -2 }, { -8674, 10, -4 }, { 9248, 10, -4 }, { -20304, 10, -4 }, { -18143, 10, -4 }, { -11119, 10, -4 }, { 28309, 10, -4 }, { 21949, 10, -4 }, { 26316, 10, -4 }, { 74, 10, -2 }, { 23171, 10, -4 }, { 25707, 10, -4 }, { 13762, 10, -4 }, { 11952, 10, -4 }, { -20433, 10, -4 }, { 13074, 10, -4 }, { 19149, 10, -4 }, { -5149, 10, -4 }, { -15016, 10, -4 }, { 2296, 10, -4 } }, z { { -2051, 10, -3 }, { -1352, 10, -4 }, { 3856, 10, -4 }, { -676, 10, -3 }, { 5102, 10, -4 }, { -127, 10, -3 }, { 16117, 10, -4 }, { -16541, 10, -4 }, { 12979, 10, -4 }, { 6835, 10, -4 }, { 2105, 10, -4 }, { -7519, 10, -4 }, { 17355, 10, -4 }, { 3795, 10, -4 }, { -7199, 10, -4 }, { -2329, 10, -4 }, { -4662, 10, -4 }, { -6844, 10, -4 }, { 16973, 10, -4 }, { 25757, 10, -4 }, { -19687, 10, -4 }, { -16679, 10, -4 }, { 20311, 10, -4 }, { 13231, 10, -4 }, { 17302, 10, -4 }, { 1038, 10, -3 }, { 1823, 10, -4 }, { -7249, 10, -4 }, { -1653, 10, -3 }, { -8912, 10, -4 }, { 16001, 10, -4 }, { 19058, 10, -4 }, { 26668, 10, -4 }, { 7012, 10, -4 }, { -1735, 10, -3 }, { -869, 10, -4 }, { -15383, 10, -4 }, { -718, 10, -4 }, { 231, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2B65600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 654273, 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 { 20305, 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 { "10863032 1 16298679368390346834", "10948715 1 17977661232038623480", "12326174 3 17489577957486758314", "12423570 1 13648577662196872440", "12491281 212 16660940897432324645", "13296908 3 17418371372780046413", "13299463 15 18338811034502220125", "14142880 1 14651556189133460405", "14181834 199 17677619661832367150", "144361 1 17968954006105180492", "14817 1 13639638774639918048", "15001771 113 18126287445702946251", "15775835 57 18186809062373651749", "16945 1 18408602569635493579", "1813 80 14619697556815246564", "18186145 218 18343301449165723005", "18981168 100 14924813136649062685", "20559304 39 18187355511120796115", "21501502 16 18187927210186297861", "22112679 90 18053399699074806362", "22344851 262 17459176529698248072", "22344851 341 18121218946280848682", "23402539 116 17988093175409304270", "23419403 2 16176135529031395682", "23493267 7 17458921425630948043", "23559900 14 18197779891635148558", "2748010 2 17978240674492199771", "3286 77 18261376828873460293", "5084963 1 17969218949694883035", "5262128 65 17845677900544579372", "7364860 26 18334569153360642778", "81228 2 17344630323239940481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 489, 10, -2 }, { 181, 10, -2 }, { 157, 10, -2 }, { 472, 10, -2 }, { 23, 10, -2 }, { 1, 10, -1 }, { -65, 10, -2 }, { 125, 10, -2 }, { -43, 10, -2 }, { -33, 10, -2 }, { -104, 10, -2 }, { 19, 10, -2 }, { -5, 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 { 73157, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 185, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.3", "10 0.42", "14 -0.29", "15 0.14", "16 -0.28", "17 0.14", "2 -0.56", "21 0.1", "22 0.1", "3 0.09", "34 0.15", "4 -0.04", "6 0.38", "8 -0.05" } }, { 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 { 14, 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 { "4", "1 1 acceptor", "1 2 acceptor", "6 5 10 12 14 15 16 rings", "8 2 3 4 5 6 7 9 10 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }