PC-Compounds ::= { { id { id cid 4414990 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 10, 11, 14, 16, 14, 17, 21, 15, 11, 15, 30, 8, 9, 10, 11, 14, 12, 22, 23, 13, 24, 25, 26, 27, 28, 29, 17, 19, 31, 32, 18, 20, 33, 34, 35, 36, 21, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 35, 36, 37, 38 }, conformers { { x { { 10692, 10, -4 }, { 3365, 10, -4 }, { 23616, 10, -4 }, { -32465, 10, -4 }, { -16625, 10, -4 }, { -7532, 10, -4 }, { 29056, 10, -4 }, { 16696, 10, -4 }, { 42338, 10, -4 }, { 27241, 10, -4 }, { 5908, 10, -4 }, { 48559, 10, -4 }, { 37411, 10, -4 }, { 15236, 10, -4 }, { -17827, 10, -4 }, { 737, 10, -4 }, { -31622, 10, -4 }, { -43312, 10, -4 }, { -12743, 10, -4 }, { -52915, 10, -4 }, { -45814, 10, -4 }, { 4168, 10, -3 }, { 4925, 10, -3 }, { 50143, 10, -4 }, { 58262, 10, -4 }, { 42185, 10, -4 }, { 45292, 10, -4 }, { 42057, 10, -4 }, { 33219, 10, -4 }, { -10217, 10, -4 }, { 8571, 10, -4 }, { 686, 10, -4 }, { -45157, 10, -4 }, { -1506, 10, -3 }, { -20645, 10, -4 }, { -12907, 10, -4 }, { -63667, 10, -4 }, { -48621, 10, -4 } }, y { { 22829, 10, -4 }, { -20876, 10, -4 }, { -23783, 10, -4 }, { -4915, 10, -4 }, { 25771, 10, -4 }, { 4154, 10, -4 }, { 4876, 10, -4 }, { -2052, 10, -4 }, { -1748, 10, -4 }, { 18469, 10, -4 }, { 651, 10, -3 }, { -2959, 10, -4 }, { 29079, 10, -4 }, { -1631, 10, -3 }, { 13688, 10, -4 }, { -34916, 10, -4 }, { 8265, 10, -4 }, { 14683, 10, -4 }, { -37851, 10, -4 }, { 441, 10, -3 }, { -7321, 10, -4 }, { -11684, 10, -4 }, { 386, 10, -3 }, { 6904, 10, -4 }, { -7986, 10, -4 }, { -8712, 10, -4 }, { 28174, 10, -4 }, { 28276, 10, -4 }, { 39158, 10, -4 }, { -5569, 10, -4 }, { -40446, 10, -4 }, { -37879, 10, -4 }, { 25265, 10, -4 }, { -48525, 10, -4 }, { -32259, 10, -4 }, { -34707, 10, -4 }, { 5426, 10, -4 }, { -17669, 10, -4 } }, z { { -242, 10, -3 }, { -3805, 10, -4 }, { 6745, 10, -4 }, { 2768, 10, -4 }, { -1699, 10, -4 }, { 676, 10, -4 }, { -1712, 10, -4 }, { -207, 10, -4 }, { -1869, 10, -4 }, { -3015, 10, -4 }, { -415, 10, -4 }, { 12031, 10, -4 }, { -4777, 10, -4 }, { 1362, 10, -4 }, { -9, 10, -4 }, { -2838, 10, -4 }, { 1194, 10, -4 }, { 93, 10, -3 }, { -907, 10, -3 }, { 2527, 10, -4 }, { 3604, 10, -4 }, { -6448, 10, -4 }, { -8288, 10, -4 }, { 16519, 10, -4 }, { 11393, 10, -4 }, { 18817, 10, -4 }, { 277, 10, -3 }, { -14662, 10, -4 }, { -3885, 10, -4 }, { 1982, 10, -4 }, { -8134, 10, -4 }, { 7708, 10, -4 }, { -227, 10, -4 }, { -8538, 10, -4 }, { -3956, 10, -4 }, { -19558, 10, -4 }, { 2854, 10, -4 }, { 4926, 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 "00435E0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 361465, 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 { 35522, 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 { "10616163 171 18410578375246435123", "10967382 1 18410576192775229813", "1100329 8 18339074990824262530", "11578080 2 17057238054242410922", "12788726 201 17689151640352856906", "12839892 36 18265601109534717866", "13140716 1 18265326390873626146", "13583140 156 16951660589516130156", "13836976 161 18409169904534188013", "138480 1 17834962971017357871", "14178342 30 18052816949333174304", "14790565 3 18338526325516141796", "14863182 85 18337403629812677094", "15196674 1 18336830887386503089", "17138139 8 17628605808936592919", "18681886 176 18410570682854740640", "19591789 44 18339081600288437471", "200 152 18342457028346208473", "20028762 73 18272928349269255519", "20261772 1 18267311000402945363", "20645477 70 18335700486701795061", "21197605 99 18264783236699584531", "21267235 1 18337401469269956089", "221490 88 18335149656523675475", "23558518 356 17902229241431622154", "23559900 14 18193833752254211329", "25147074 1 18044084882042289276", "2748010 2 17904752285899822700", "3060560 45 18410579444387343542", "335352 9 18410576193313371870", "33824 294 18408606967571410201", "350125 39 18408886226672440012", "465052 167 17967817128604886008", "474229 33 18410573980972684354", "5104073 3 18336270114987179249", "5486654 2 18340214110166344701", "58051976 378 18341331098157881789", "6438718 38 17701540838321786455", "7164475 11 18053379087727726086", "7364860 26 18338520720583138309", "8272917 22 18269282270538575533", "9709674 26 18264214621472692147", "9999458 23 18187086165743509748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40756, 10, -2 }, { 942, 10, -2 }, { 391, 10, -2 }, { 78, 10, -2 }, { 539, 10, -2 }, { 323, 10, -2 }, { 5, 10, -2 }, { -331, 10, -2 }, { 178, 10, -2 }, { -54, 10, -2 }, { -99, 10, -2 }, { -37, 10, -2 }, { 19, 10, -2 }, { -88, 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 { 850633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 9, 10, 38, 5, 26, 39, 13, 32, 23, 47, 19, 30, 20, 45, 33, 48, 21, 25, 11, 6, 35, 51, 40, 50, 36, 17, 12, 18, 3, 16, 41, 4, 28, 14, 34, 43, 46, 31, 8, 15, 42, 37, 2, 27, 49, 24, 7, 44, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.1", "13 0.18", "14 0.81", "15 0.71", "16 0.28", "17 0.05", "18 -0.15", "2 -0.43", "20 -0.15", "21 -0.01", "3 -0.57", "30 0.37", "33 0.15", "37 0.15", "38 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "9 0.18" } }, { 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 { 7, 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 { "7", "1 12 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 10 11 rings", "5 4 17 18 20 21 rings" } } }, count { heavy-atom 21, 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 4 } } }