PC-Compounds ::= { { id { id cid 68897461 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 19, 19, 19 }, aid2 { 12, 19, 18, 32, 18, 6, 17, 7, 9, 10, 8, 11, 8, 20, 21, 13, 22, 14, 23, 15, 18, 13, 14, 24, 25, 16, 26, 17, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 20, right 8, rtop 6, rbottom 21, parity any, 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 }, conformers { { x { { -56397, 10, -4 }, { 35135, 10, -4 }, { 24054, 10, -4 }, { 23925, 10, -4 }, { -16659, 10, -4 }, { 22041, 10, -4 }, { -2735, 10, -4 }, { 7932, 10, -4 }, { -20061, 10, -4 }, { -26614, 10, -4 }, { 32328, 10, -4 }, { -43367, 10, -4 }, { -33414, 10, -4 }, { -39968, 10, -4 }, { 45388, 10, -4 }, { 47729, 10, -4 }, { 36754, 10, -4 }, { 29988, 10, -4 }, { -66059, 10, -4 }, { -1171, 10, -4 }, { 6222, 10, -4 }, { -12712, 10, -4 }, { -24144, 10, -4 }, { -36014, 10, -4 }, { -47187, 10, -4 }, { 53836, 10, -4 }, { 57825, 10, -4 }, { 38041, 10, -4 }, { -75875, 10, -4 }, { -64535, 10, -4 }, { -66344, 10, -4 }, { 33511, 10, -4 } }, y { { 7036, 10, -4 }, { 2414, 10, -3 }, { 25228, 10, -4 }, { -18433, 10, -4 }, { -4953, 10, -4 }, { -5059, 10, -4 }, { -9144, 10, -4 }, { -806, 10, -4 }, { 8046, 10, -4 }, { -13924, 10, -4 }, { 4201, 10, -4 }, { 3101, 10, -4 }, { 12074, 10, -4 }, { -9898, 10, -4 }, { -57, 10, -3 }, { -14262, 10, -4 }, { -22697, 10, -4 }, { 18562, 10, -4 }, { -2644, 10, -4 }, { -19906, 10, -4 }, { 9868, 10, -4 }, { 1532, 10, -3 }, { -2409, 10, -3 }, { 22196, 10, -4 }, { -17368, 10, -4 }, { 6251, 10, -4 }, { -18208, 10, -4 }, { -33459, 10, -4 }, { 2183, 10, -4 }, { -573, 10, -3 }, { -11175, 10, -4 }, { 33808, 10, -4 } }, z { { -379, 10, -4 }, { 12056, 10, -4 }, { -776, 10, -3 }, { -1168, 10, -4 }, { -758, 10, -4 }, { -555, 10, -4 }, { -873, 10, -4 }, { -616, 10, -4 }, { -4506, 10, -4 }, { 3112, 10, -4 }, { 105, 10, -4 }, { -509, 10, -4 }, { -4381, 10, -4 }, { 3238, 10, -4 }, { 138, 10, -4 }, { -481, 10, -4 }, { -1114, 10, -4 }, { 765, 10, -4 }, { 3687, 10, -4 }, { -1144, 10, -4 }, { 84, 10, -4 }, { -7826, 10, -4 }, { 6081, 10, -4 }, { -7359, 10, -4 }, { 6356, 10, -4 }, { 609, 10, -4 }, { -476, 10, -4 }, { -1614, 10, -4 }, { 3193, 10, -4 }, { 14085, 10, -4 }, { -3177, 10, -4 }, { 12416, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041B4AB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705013, 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 { 3558, 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 { "10366900 7 17168151096093757945", "11045977 3 18186525423324228771", "11405975 8 18410013243017260515", "12107183 9 17619633484225250011", "12236239 1 17418091014194301767", "12403259 415 18114455687260943341", "12616971 3 17917705803932129791", "13081056 2 18408321077631946437", "13167372 99 18130231450295376369", "13167823 11 18343016709776861135", "13533116 47 18413390929926407891", "13675066 3 18040722484899781939", "14170010 4 18342173371857985664", "14341114 176 18410297994863821252", "14866123 147 16827842085652902930", "15196674 1 18410012178081336733", "15536298 74 18410292531713049524", "17834072 33 18343580768042535919", "17844677 252 18411707552234521041", "18186145 218 17968087625202179874", "19433438 28 18186801366288096853", "200 152 18059853944115207803", "20645477 56 18260829302453748863", "20645477 70 18343022138483680502", "21033648 29 17822559543684854957", "21065198 57 18408887343120973523", "21267235 1 18410301271924160479", "221357 26 18409729517350917100", "221490 88 18335429001550392450", "22289505 5 18337388249782547516", "23402539 116 18412257316870394143", "23557571 272 17676204633195539717", "23558518 356 17974280229931675002", "23559900 14 18408603677599996818", "3060560 45 18060425699189650918", "350125 39 18410014312311149117", "351380 180 18410009923102278023", "3545911 37 18409449193351491180", "4073 2 18041286563855096435", "4214541 1 18409167675836564183", "474 4 18188209921992432820", "495365 180 18130217250953881242", "5104073 3 18409450310502158739", "5281201 14 18408605837968462428", "5374978 207 18407757040904028353", "542803 24 17274823536841003619", "7364860 26 18341893013519913808", "77779 3 18409731768003522263", "8272917 22 18272092669177166654", "9709674 26 18262242221565503707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 1319, 10, -2 }, { 221, 10, -2 }, { 72, 10, -2 }, { 1292, 10, -2 }, { 7, 10, -1 }, { -5, 10, -2 }, { -66, 10, -2 }, { -11, 10, -1 }, { -296, 10, -2 }, { -7, 10, -2 }, { -13, 10, -2 }, { 2, 10, -1 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 791363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 5, 9, 8, 2, 3, 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 { "29", "1 -0.36", "10 -0.15", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.63", "19 0.28", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.5", "4 -0.62", "5 0.03", "6 0.34", "7 -0.18", "8 -0.18", "9 -0.15" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 18 anion", "6 4 6 11 15 16 17 rings", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }