PC-Compounds ::= { { id { id cid 20263401 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 15, 14, 34, 35, 8, 11, 24, 9, 10, 14, 10, 12, 13, 17, 23, 16, 18, 13, 25, 26, 19, 16, 21, 27, 20, 28, 22, 29, 20, 30, 32, 22, 31, 33 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -35586, 10, -4 }, { 19843, 10, -4 }, { -41976, 10, -4 }, { -23132, 10, -4 }, { -46052, 10, -4 }, { -3226, 10, -4 }, { 25347, 10, -4 }, { 9518, 10, -4 }, { 34897, 10, -4 }, { 12703, 10, -4 }, { -15932, 10, -4 }, { 1891, 10, -3 }, { 3152, 10, -3 }, { 28722, 10, -4 }, { -31655, 10, -4 }, { -19073, 10, -4 }, { 47542, 10, -4 }, { -25374, 10, -4 }, { 41332, 10, -4 }, { 50724, 10, -4 }, { -41097, 10, -4 }, { -37957, 10, -4 }, { 5414, 10, -4 }, { -3236, 10, -4 }, { 16541, 10, -4 }, { 38704, 10, -4 }, { -11866, 10, -4 }, { 5504, 10, -3 }, { -23043, 10, -4 }, { 43975, 10, -4 }, { -50985, 10, -4 }, { 60541, 10, -4 }, { -45313, 10, -4 }, { 23978, 10, -4 }, { -44685, 10, -4 } }, y { { 17776, 10, -4 }, { 2033, 10, -3 }, { 1535, 10, -3 }, { 25073, 10, -4 }, { 2306, 10, -3 }, { -2189, 10, -3 }, { 1749, 10, -4 }, { -16116, 10, -4 }, { -4622, 10, -4 }, { -4127, 10, -4 }, { -16363, 10, -4 }, { -22382, 10, -4 }, { -16684, 10, -4 }, { 13813, 10, -4 }, { 1841, 10, -4 }, { -3633, 10, -4 }, { 1255, 10, -4 }, { -23619, 10, -4 }, { 1951, 10, -3 }, { 13242, 10, -4 }, { -5416, 10, -4 }, { -18145, 10, -4 }, { 611, 10, -4 }, { -32031, 10, -4 }, { -3172, 10, -3 }, { -21756, 10, -4 }, { 1936, 10, -4 }, { -3468, 10, -4 }, { -33545, 10, -4 }, { 28843, 10, -4 }, { -1394, 10, -4 }, { 1768, 10, -3 }, { -23803, 10, -4 }, { 28428, 10, -4 }, { 23526, 10, -4 } }, z { { 5893, 10, -4 }, { -17146, 10, -4 }, { 20745, 10, -4 }, { 7772, 10, -4 }, { -2716, 10, -4 }, { 198, 10, -4 }, { -2717, 10, -4 }, { 1989, 10, -4 }, { 5558, 10, -4 }, { -4397, 10, -4 }, { -2318, 10, -4 }, { 10126, 10, -4 }, { 1191, 10, -3 }, { -9067, 10, -4 }, { -65, 10, -4 }, { 2441, 10, -4 }, { 7237, 10, -4 }, { -9583, 10, -4 }, { -7288, 10, -4 }, { 846, 10, -4 }, { -733, 10, -3 }, { -12088, 10, -4 }, { -1094, 10, -3 }, { 862, 10, -4 }, { 15161, 10, -4 }, { 18319, 10, -4 }, { 8366, 10, -4 }, { 13551, 10, -4 }, { -13351, 10, -4 }, { -1219, 10, -3 }, { -9339, 10, -4 }, { 2229, 10, -4 }, { -1773, 10, -3 }, { -20595, 10, -4 }, { 25542, 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 "013531E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717843, 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 { 50828, 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 { "10382601 240 17894908508520128754", "10498660 4 18131632270462567889", "10646746 165 18059851792299539538", "10670039 82 18411989087251096996", "11640471 11 18340494382583295891", "12107183 9 18049714123108546202", "12236239 1 18338227258210689166", "12422481 6 18045757045891078090", "12633257 1 17313088775055193170", "12788726 201 18200021967395215735", "13257819 101 16557038273511975256", "13583140 156 16515680078443825467", "14251764 38 17986106538118631184", "14464042 87 18341327898692056919", "14739800 52 18055048099481930808", "14767858 380 18128514043672198445", "14790565 3 17896610655821187868", "15475509 8 18337121056221098430", "17357779 13 14908186356421512458", "17492 89 18410571773465983087", "17810953 82 18193562159976539457", "17818456 19 18129093421026297818", "20511986 3 18337371799578021973", "20715895 44 17905037050716811941", "20739085 24 17894912880870623942", "21033648 29 16081357532269892127", "21033650 10 17986416527445684932", "21503847 285 18262521381992392906", "21864079 5 18409172086525494451", "22849341 161 17973723572026247498", "235170 7 16056884645197523484", "23557571 272 17632581577671552819", "23559900 14 17702946907815005662", "2838139 119 16915077759693009128", "3268164 11 17560795576233446695", "341906 21 18059564802463397738", "3459 110 17532109330765419531", "3472631 163 18272652316506303157", "38570 142 17825418334336466452", "46194498 28 14188418535866792345", "469060 322 18195265501462272659", "474 4 18113613508340295986", "5048184 11 18411142402830790593", "5104073 3 18260822718142355842", "5895379 119 18202285779957491120", "6328613 192 17970633107466485956", "633830 44 18334298686607158238", "7064713 232 18340760455939463648", "7808743 9 18201440255193984745", "9981440 41 18336824285747911490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1078, 10, -2 }, { 302, 10, -2 }, { 127, 10, -2 }, { 88, 10, -2 }, { 38, 10, -2 }, { 14, 10, -2 }, { 495, 10, -2 }, { 47, 10, -2 }, { -157, 10, -2 }, { 7, 10, -2 }, { -39, 10, -2 }, { 27, 10, -2 }, { -279, 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 { 931311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2332, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 8, 40, 13, 31, 48, 7, 2, 44, 30, 11, 21, 43, 10, 19, 49, 39, 32, 12, 45, 29, 26, 9, 35, 18, 42, 33, 41, 38, 24, 36, 25, 15, 16, 28, 37, 34, 23, 4, 22, 47, 5, 6, 46, 3, 27, 17, 20, 14 } } } } }, 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 1.49", "10 -0.15", "11 0.1", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.5", "4 -0.65", "5 -0.65", "6 -0.6", "8 0.1" } }, { 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 { 3, 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 11 15 16 18 21 22 rings", "6 7 8 9 10 12 13 rings", "6 7 9 14 17 19 20 rings" } } }, count { heavy-atom 22, 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 } } }