PC-Compounds ::= { { id { id cid 53299651 }, 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, 40, 41 }, element { o, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 4, 8, 9, 10, 13, 7, 30, 11, 18, 7, 9, 15, 26, 27, 13, 11, 16, 17, 14, 16, 19, 18, 17, 20, 21, 22, 28, 29, 31, 32, 33, 34, 35, 36, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 6, right 13, rtop 3, rbottom 18, parity same, type planar } }, 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, 40, 41 }, conformers { { x { { 2377, 10, -4 }, { -21385, 10, -4 }, { 6036, 10, -4 }, { -3301, 10, -3 }, { 20723, 10, -4 }, { -18649, 10, -4 }, { -30855, 10, -4 }, { -21766, 10, -4 }, { -12492, 10, -4 }, { 18347, 10, -4 }, { 26106, 10, -4 }, { 38046, 10, -4 }, { 249, 10, -4 }, { 45649, 10, -4 }, { -27525, 10, -4 }, { 25243, 10, -4 }, { 40137, 10, -4 }, { 7702, 10, -4 }, { 44794, 10, -4 }, { 59965, 10, -4 }, { -19127, 10, -4 }, { -41268, 10, -4 }, { -24471, 10, -4 }, { -46613, 10, -4 }, { -38215, 10, -4 }, { -1202, 10, -3 }, { -28042, 10, -4 }, { 19526, 10, -4 }, { 45695, 10, -4 }, { -4086, 10, -3 }, { 48089, 10, -4 }, { 38084, 10, -4 }, { 5346, 10, -3 }, { 66021, 10, -4 }, { 64557, 10, -4 }, { 60648, 10, -4 }, { -8397, 10, -4 }, { -47929, 10, -4 }, { -17929, 10, -4 }, { -57314, 10, -4 }, { -42376, 10, -4 } }, y { { 32233, 10, -4 }, { 9303, 10, -4 }, { 2035, 10, -4 }, { 1618, 10, -3 }, { 18891, 10, -4 }, { 27422, 10, -4 }, { 27496, 10, -4 }, { -4564, 10, -4 }, { 16218, 10, -4 }, { -504, 10, -4 }, { 8377, 10, -4 }, { -1494, 10, -3 }, { 1313, 10, -3 }, { -6221, 10, -4 }, { -12829, 10, -4 }, { -12344, 10, -4 }, { 4738, 10, -4 }, { 22283, 10, -4 }, { -27073, 10, -4 }, { -9675, 10, -4 }, { -18188, 10, -4 }, { -15139, 10, -4 }, { -25857, 10, -4 }, { -22807, 10, -4 }, { -28168, 10, -4 }, { -8467, 10, -4 }, { -5745, 10, -4 }, { -18752, 10, -4 }, { 11259, 10, -4 }, { 15426, 10, -4 }, { -33875, 10, -4 }, { -32771, 10, -4 }, { -24195, 10, -4 }, { -9792, 10, -4 }, { -2409, 10, -4 }, { -19471, 10, -4 }, { -16644, 10, -4 }, { -11037, 10, -4 }, { -30056, 10, -4 }, { -24609, 10, -4 }, { -34145, 10, -4 } }, z { { 12411, 10, -4 }, { -12119, 10, -4 }, { -7067, 10, -4 }, { -10218, 10, -4 }, { 10242, 10, -4 }, { 1051, 10, -4 }, { -2714, 10, -4 }, { -15804, 10, -4 }, { -4343, 10, -4 }, { -4097, 10, -4 }, { 5034, 10, -4 }, { -6528, 10, -4 }, { -1602, 10, -4 }, { 2439, 10, -4 }, { -4642, 10, -4 }, { -9651, 10, -4 }, { 791, 10, -3 }, { 7582, 10, -4 }, { -12341, 10, -4 }, { 5552, 10, -4 }, { 5121, 10, -4 }, { -4053, 10, -4 }, { 15474, 10, -4 }, { 63, 10, -2 }, { 16063, 10, -4 }, { -18897, 10, -4 }, { -24745, 10, -4 }, { -16283, 10, -4 }, { 14566, 10, -4 }, { -16546, 10, -4 }, { -4417, 10, -4 }, { -1887, 10, -3 }, { -18386, 10, -4 }, { -3571, 10, -4 }, { 12352, 10, -4 }, { 10398, 10, -4 }, { 4796, 10, -4 }, { -11596, 10, -4 }, { 23059, 10, -4 }, { 6758, 10, -4 }, { 2412, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 904585, 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 { 4069, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 18119240676092045349", "10906281 52 17773604810365276772", "1100329 8 17615118889424001331", "11135609 12 18408325505574638256", "11578080 2 10303546051575827368", "11828532 37 17606965272318308331", "12363563 72 18262808491702581595", "12422481 6 18127439837685814355", "12553582 1 18199190766046357054", "12633257 1 17773326822906999303", "13135754 10 17751671825823698721", "13140716 1 18201160944970533088", "13402501 40 18336826489013321291", "13544653 18 18341048605163210790", "13631057 29 18259704519286155410", "14251740 79 17676486150758296746", "14251764 30 16951988343172151443", "14363568 33 18053386792862177280", "14790565 3 17186158111370724912", "14866123 147 18336267839097227371", "15422964 175 18047473606542686039", "15475509 84 17846234271098889785", "15927050 60 18122057599497731599", "17357779 13 18336540620537891111", "17913733 40 17557972120921494912", "17980427 23 12679169557471715994", "20403669 9 18336264629960422667", "21279426 13 18335127705958727815", "221490 88 18413386545144899076", "23557571 272 18410291398295364114", "23559900 14 18188200030624767173", "3027735 51 18260834756719908739", "329604 57 18261678168453788118", "4015057 19 17915715652999414356", "4073 2 18338515232401086530", "4921388 177 18187083918842572086", "5104073 3 18342447120230755464", "5309563 4 18265899240463738971", "70251023 43 18056736927524589951", "8809292 202 18340764828131651524", "9709674 26 18341324531063105140", "9862522 239 8934710064029855548", "9862886 166 18113894988076152210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47873, 10, -2 }, { 1033, 10, -2 }, { 376, 10, -2 }, { 136, 10, -2 }, { 676, 10, -2 }, { 112, 10, -2 }, { 4, 10, -2 }, { -832, 10, -2 }, { 87, 10, -2 }, { -256, 10, -2 }, { 93, 10, -2 }, { -44, 10, -2 }, { -41, 10, -2 }, { 261, 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 { 1059014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2555, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 2, 3, 7, 5, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.44", "11 0.44", "12 -0.14", "13 0.19", "14 -0.14", "15 -0.14", "16 -0.14", "17 -0.14", "18 0.77", "19 0.14", "2 -0.49", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.29", "40 0.15", "41 0.15", "5 -0.66", "6 -0.17", "7 -0.06", "8 0.51", "9 0.27" } }, { 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 { 24, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 acceptor", "1 5 donor", "5 2 4 6 7 9 rings", "6 10 11 12 14 16 17 rings", "6 15 21 22 23 24 25 rings", "6 3 5 10 11 13 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }