PC-Compounds ::= { { id { id cid 65237 }, 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 { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 11, 4, 12, 4, 5, 6, 7, 9, 8, 10, 8, 17, 18, 13, 19, 14, 20, 13, 15, 14, 16, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, double, single, double, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 13676, 10, -4 }, { -13676, 10, -4 }, { 6967, 10, -4 }, { -6967, 10, -4 }, { 13923, 10, -4 }, { -13922, 10, -4 }, { 6938, 10, -4 }, { -6936, 10, -4 }, { 27938, 10, -4 }, { -27937, 10, -4 }, { 27201, 10, -4 }, { -27202, 10, -4 }, { 34749, 10, -4 }, { -34749, 10, -4 }, { 34051, 10, -4 }, { -34055, 10, -4 }, { 12226, 10, -4 }, { -12224, 10, -4 }, { 33635, 10, -4 }, { -33634, 10, -4 }, { 45588, 10, -4 }, { -45589, 10, -4 }, { 40315, 10, -4 }, { 26778, 10, -4 }, { 4031, 10, -3 }, { -26785, 10, -4 }, { -40331, 10, -4 }, { -40302, 10, -4 } }, y { { 11813, 10, -4 }, { 11812, 10, -4 }, { 108, 10, -4 }, { 107, 10, -4 }, { -12193, 10, -4 }, { -12195, 10, -4 }, { -24303, 10, -4 }, { -24304, 10, -4 }, { -11987, 10, -4 }, { -11988, 10, -4 }, { 11613, 10, -4 }, { 11612, 10, -4 }, { 83, 10, -4 }, { 82, 10, -4 }, { 2487, 10, -3 }, { 24869, 10, -4 }, { -33806, 10, -4 }, { -33807, 10, -4 }, { -21254, 10, -4 }, { -21255, 10, -4 }, { 314, 10, -4 }, { 312, 10, -4 }, { 25921, 10, -4 }, { 33057, 10, -4 }, { 25923, 10, -4 }, { 33057, 10, -4 }, { 25919, 10, -4 }, { 25919, 10, -4 } }, z { { -2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { -8916, 10, -4 }, { -3, 10, -4 }, { 8918, 10, -4 }, { -5, 10, -4 }, { -8899, 10, -4 }, { 8935, 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 "0000FED500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491174, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25442, 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 { "10411042 1 16465301186537272679", "10608611 8 18410854360616839332", "10967382 1 18410573993757209990", "11471102 20 18194397788718132181", "12173636 292 18338795731507448877", "12390115 104 18198645360892362984", "12403260 363 18338784671950914926", "12491281 212 18335145297100215018", "13140716 1 18336827498308958896", "13380535 76 18410571790423591619", "13583140 156 17095509712921120897", "13897977 150 18337388219517192693", "14144814 61 18409729573132601456", "14325111 11 18410855468718219808", "14648413 74 18265900142369207395", "15196674 1 18410575088958098183", "15442244 35 18338232648737127650", "15536298 74 18342739624340577078", "16945 1 18410575084663579110", "18186145 218 18201449046960273760", "20510252 161 18270405021865125345", "21267235 1 18410864260516573539", "21501502 16 18410852165888401679", "21524375 3 18409445881926690983", "22094290 62 18337670819659225346", "2334 1 18410856594004854664", "23402539 116 18054501676088131055", "23463225 33 18335136458295071954", "23559900 14 18273217483274388934", "238 59 17468154926950165685", "25 1 18265333906517832775", "2748010 2 18409733966868411983", "3071541 12 18267589004929867182", "335352 9 18122343476014184606", "350125 39 18410299111576573193", "5104073 3 18409449184772100505", "53812653 166 18340201873830359426", "58051976 378 18268428108553833684", "5939293 188 18122339069382889802", "6333272 397 18409166640353781033", "69090 78 18341327881164287807", "7364860 26 18197216936379139278", "7832392 63 18268146448639996644", "9709674 26 18412831308462475478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31931, 10, -2 }, { 617, 10, -2 }, { 285, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 0, 10, 0 }, { 359, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 717336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.62", "10 -0.15", "11 0.17", "12 0.17", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 0.31", "4 0.31", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 0, 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 { "5", "1 1 acceptor", "1 2 acceptor", "6 1 3 5 9 11 13 rings", "6 2 4 6 10 12 14 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 16, 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 } } }