PC-Compounds ::= { { id { id cid 5310669 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 19, 7, 10, 8, 15, 28, 7, 8, 11, 8, 9, 10, 12, 13, 14, 20, 16, 21, 15, 22, 17, 23, 18, 24, 16, 25, 19, 26, 19, 27 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, 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, 28 }, conformers { { x { { -60977, 10, -4 }, { 13913, 10, -4 }, { -267, 10, -4 }, { 58909, 10, -4 }, { 18353, 10, -4 }, { -5213, 10, -4 }, { 22626, 10, -4 }, { 3894, 10, -4 }, { -19857, 10, -4 }, { 465, 10, -4 }, { 27692, 10, -4 }, { 3626, 10, -3 }, { -26989, 10, -4 }, { -2667, 10, -3 }, { 45601, 10, -4 }, { 41323, 10, -4 }, { -40867, 10, -4 }, { -40549, 10, -4 }, { -47648, 10, -4 }, { -5151, 10, -4 }, { 2457, 10, -3 }, { 39614, 10, -4 }, { -21851, 10, -4 }, { -2128, 10, -3 }, { 48528, 10, -4 }, { -46398, 10, -4 }, { -4583, 10, -3 }, { 63919, 10, -4 } }, y { { -2072, 10, -4 }, { 18479, 10, -4 }, { -19778, 10, -4 }, { 334, 10, -3 }, { -5383, 10, -4 }, { 351, 10, -3 }, { 789, 10, -3 }, { -8269, 10, -4 }, { 2034, 10, -4 }, { 15664, 10, -4 }, { -15776, 10, -4 }, { 10848, 10, -4 }, { 1483, 10, -4 }, { 1188, 10, -4 }, { 489, 10, -4 }, { -12792, 10, -4 }, { 95, 10, -4 }, { -202, 10, -4 }, { -75, 10, -3 }, { 24926, 10, -4 }, { -26181, 10, -4 }, { 21189, 10, -4 }, { 2119, 10, -4 }, { 1592, 10, -4 }, { -20929, 10, -4 }, { -33, 10, -3 }, { -858, 10, -4 }, { -4997, 10, -4 } }, z { { 407, 10, -4 }, { -198, 10, -4 }, { -677, 10, -4 }, { 41, 10, -3 }, { -11, 10, -3 }, { -268, 10, -4 }, { -68, 10, -4 }, { -335, 10, -4 }, { -86, 10, -4 }, { -194, 10, -4 }, { 19, 10, -4 }, { 99, 10, -4 }, { -12079, 10, -4 }, { 12076, 10, -4 }, { 232, 10, -4 }, { 193, 10, -4 }, { -11913, 10, -4 }, { 12244, 10, -4 }, { 249, 10, -4 }, { -98, 10, -4 }, { -14, 10, -4 }, { 131, 10, -4 }, { -21642, 10, -4 }, { 21512, 10, -4 }, { 295, 10, -4 }, { -2125, 10, -3 }, { 21711, 10, -4 }, { 485, 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 "005108CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 55563, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30474, 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 { "10 15 17967807306679844288", "11287383 113 16950568804592626572", "11471102 20 18409729564954136380", "11796584 16 16443063881043795810", "12107183 9 17053886385949665067", "12236239 1 17775567537715522433", "12403259 415 18334283284369235477", "13140716 1 18194681690842053624", "13760787 5 18412263939055869084", "13862211 1 18410852136430467458", "14386348 63 17894633656018803123", "14573314 32 16877939408483763023", "15196674 1 18338797797729615660", "15788980 27 17095244730528986963", "15848702 151 17917437462411762655", "1813 80 18270977755733298940", "19489759 90 16153706514073960357", "200 152 18343861109126579945", "20279233 1 17749113283355681883", "20645477 70 18335980870287853318", "21033648 29 18114727300623788861", "21267235 1 18411705344732172174", "21641784 216 18042423369285531156", "23175994 123 18114186337056251181", "23402539 116 17561361777139630556", "23536379 177 15913333477075476158", "23557571 272 16877938313282979485", "23559900 14 16877941590633267234", "26918003 58 18259988179836392697", "2871803 45 18187928335615357578", "33824 294 18335419041642623818", "34797466 226 16153723006638010334", "34934 24 18410568531292272882", "3545911 37 18411138056165436586", "4340502 62 16732701645148617690", "5104073 3 18266171739243021232", "542803 24 17418375791884610643", "602551 16 16226338113068602090", "69090 78 18413386553307637230", "7495541 125 17168435951125366741", "77492 1 17703791431570978965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36613, 10, -2 }, { 1139, 10, -2 }, { 143, 10, -2 }, { 92, 10, -2 }, { 217, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { 6, 10, -1 }, { 19, 10, -2 }, { -131, 10, -2 }, { -2, 10, -2 }, { 111, 10, -2 }, { -1, 10, -2 }, { 2, 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 { 819026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 195, 10, 0 } } } } }, 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 "2010.05.05" }, 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 { "28", "1 -0.19", "10 -0.07", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.16", "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 0.45", "3 -0.57", "4 -0.53", "5 0.09", "6 -0.01", "7 0.08", "8 0.47", "9 0.03" } }, { 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 { 1, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 2 5 6 7 8 10 rings", "6 5 7 11 12 15 16 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 5 } } }