PC-Compounds ::= { { id { id cid 68761871 }, 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 }, element { f, f, f, f, o, o, o, n, 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, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 22, 22, 22, 17, 22, 21, 31, 21, 15, 16, 10, 11, 16, 13, 14, 12, 23, 15, 21, 18, 24, 19, 25, 20, 26, 18, 19, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -29078, 10, -4 }, { -40652, 10, -4 }, { -49781, 10, -4 }, { -60523, 10, -4 }, { -42061, 10, -4 }, { 37232, 10, -4 }, { 54582, 10, -4 }, { 33988, 10, -4 }, { 13865, 10, -4 }, { -589, 10, -4 }, { 21512, 10, -4 }, { 35388, 10, -4 }, { -8038, 10, -4 }, { -7077, 10, -4 }, { 41086, 10, -4 }, { 20526, 10, -4 }, { -28463, 10, -4 }, { -21976, 10, -4 }, { -21014, 10, -4 }, { 55944, 10, -4 }, { 43407, 10, -4 }, { -48278, 10, -4 }, { 16782, 10, -4 }, { -3407, 10, -4 }, { -1682, 10, -4 }, { 15385, 10, -4 }, { -25639, 10, -4 }, { 6062, 10, -3 }, { 58678, 10, -4 }, { 60108, 10, -4 }, { 42711, 10, -4 } }, y { { -26475, 10, -4 }, { 16902, 10, -4 }, { 15115, 10, -4 }, { 7512, 10, -4 }, { -3662, 10, -4 }, { 27791, 10, -4 }, { 16777, 10, -4 }, { -19225, 10, -4 }, { -5989, 10, -4 }, { -539, 10, -3 }, { 5449, 10, -4 }, { 4563, 10, -4 }, { -1642, 10, -3 }, { 6215, 10, -4 }, { -7894, 10, -4 }, { -17975, 10, -4 }, { -424, 10, -3 }, { -15846, 10, -4 }, { 679, 10, -3 }, { -9477, 10, -4 }, { 16512, 10, -4 }, { 8969, 10, -4 }, { 15019, 10, -4 }, { -25563, 10, -4 }, { 14902, 10, -4 }, { -27338, 10, -4 }, { 15862, 10, -4 }, { -2647, 10, -4 }, { -1964, 10, -3 }, { -7908, 10, -4 }, { 35789, 10, -4 } }, z { { -6781, 10, -4 }, { -8409, 10, -4 }, { 11365, 10, -4 }, { -6082, 10, -4 }, { 1501, 10, -4 }, { 1655, 10, -4 }, { -8058, 10, -4 }, { 343, 10, -3 }, { 133, 10, -3 }, { 1371, 10, -4 }, { -69, 10, -3 }, { -652, 10, -4 }, { -2804, 10, -4 }, { 559, 10, -3 }, { 1432, 10, -4 }, { 3325, 10, -4 }, { 1458, 10, -4 }, { -2759, 10, -4 }, { 5631, 10, -4 }, { 1543, 10, -4 }, { -2807, 10, -4 }, { -588, 10, -4 }, { -273, 10, -3 }, { -6409, 10, -4 }, { 9266, 10, -4 }, { 5255, 10, -4 }, { 9397, 10, -4 }, { 8706, 10, -4 }, { 4607, 10, -4 }, { -8454, 10, -4 }, { 154, 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 "0419390F0000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734262, 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 { "10014705 185 18335700563742232991", "10498660 4 18271529792317031072", "11089746 13 18412820283370571142", "11405975 8 18335417976263757890", "11595378 159 16298652911329019940", "12107183 9 17762056540848353554", "12236239 1 18410573985552689674", "12596602 18 14129354986930281508", "12616971 3 18260258655818836386", "12788726 201 17560810879170683633", "13583140 156 18041008310277476491", "13675066 3 17894918425166922899", "13760787 19 18341050800071028742", "14528608 73 18412825815119688884", "14790565 3 18270971124683881281", "15196674 1 18410856602890389770", "15342168 16 17895483647400767364", "17834072 33 18413387661256114919", "17959699 21 18407759239785118792", "18186145 218 17530675533248673098", "18681886 176 18201431489851717538", "20612939 158 18408889521048927896", "20645477 56 18186518791683590679", "20645477 70 18341334401156836254", "21033648 29 17240472590234187781", "21033650 10 15841009779179253891", "21267235 1 18411428288913020138", "21304253 335 18260555497977613965", "21709351 56 18411412930289129670", "22393880 68 18200597028960427372", "23227448 37 18410572924547717557", "23402539 116 17988635272990632599", "23402655 69 18412546526650531886", "23559900 14 18201999885586507374", "2838139 119 18116140092157331085", "29717793 49 17846503595659974846", "300161 21 18341609347877812648", "3004659 81 18411136914358127266", "335352 9 18410293589018991454", "34797466 226 17059784445657400980", "34934 24 18409447007223700002", "350125 39 18335983087018212932", "3545911 37 18412263913222839578", "4073 2 17895198861194539394", "4214541 1 18411418418777233619", "4340502 62 17313392201667854131", "474 4 17895480340244378380", "5104073 3 18334856155918280482", "542803 24 17894352181052752246", "543358 83 18411139121849972154", "59755656 215 18271812255505790614", "59755656 520 17240202131706543474", "633830 44 18040431127124422946", "67856867 119 18339916121794047040", "77779 3 18410293639967813450", "8272917 22 18410858720636619734", "9709674 26 18411987992071995926", "9981440 41 17689430912323029920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40107, 10, -2 }, { 1288, 10, -2 }, { 234, 10, -2 }, { 76, 10, -2 }, { 339, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 519, 10, -2 }, { 104, 10, -2 }, { -99, 10, -2 }, { 2, 10, -1 }, { 28, 10, -2 }, { 1, 10, -1 }, { -8, 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 { 878352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2184, 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 { 14, 7, 11, 17, 23, 9, 19, 8, 1, 22, 4, 13, 12, 10, 21, 5, 6, 15, 18, 20, 2, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 0.17", "16 0.16", "17 0.08", "18 0.19", "19 -0.15", "2 -0.34", "20 0.14", "21 0.63", "22 1.3", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.34", "31 0.5", "4 -0.34", "5 -0.36", "6 -0.65", "7 -0.57", "8 -0.62" } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 21 anion", "6 10 13 14 17 18 19 rings", "6 8 9 11 12 15 16 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 1 } } }