PC-Compounds ::= { { id { id cid 5428529 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 8, 15, 9, 24, 14, 25, 15, 6, 8, 9, 7, 10, 12, 16, 17, 11, 13, 15, 18, 14, 19, 20, 21, 22, 14, 23 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -6132, 10, -4 }, { 8452, 10, -4 }, { 40141, 10, -4 }, { -2827, 10, -3 }, { 195, 10, -4 }, { -1404, 10, -3 }, { -18719, 10, -4 }, { 3702, 10, -4 }, { 10565, 10, -4 }, { -23173, 10, -4 }, { 16984, 10, -4 }, { -2113, 10, -3 }, { 23928, 10, -4 }, { 27131, 10, -4 }, { -19633, 10, -4 }, { -12416, 10, -4 }, { -28362, 10, -4 }, { -33792, 10, -4 }, { 1937, 10, -3 }, { -24878, 10, -4 }, { -11947, 10, -4 }, { -28579, 10, -4 }, { 31907, 10, -4 }, { 16952, 10, -4 }, { 45818, 10, -4 } }, y { { -20341, 10, -4 }, { 25986, 10, -4 }, { -8774, 10, -4 }, { -26048, 10, -4 }, { 3168, 10, -4 }, { 6652, 10, -4 }, { 20836, 10, -4 }, { -10258, 10, -4 }, { 12585, 10, -4 }, { -3146, 10, -4 }, { -14424, 10, -4 }, { 27479, 10, -4 }, { 8561, 10, -4 }, { -4923, 10, -4 }, { -17355, 10, -4 }, { 26833, 10, -4 }, { 20781, 10, -4 }, { -971, 10, -4 }, { -2496, 10, -3 }, { 37663, 10, -4 }, { 2813, 10, -3 }, { 22033, 10, -4 }, { 15949, 10, -4 }, { 30706, 10, -4 }, { -892, 10, -4 } }, z { { 754, 10, -4 }, { -3075, 10, -4 }, { 187, 10, -3 }, { 236, 10, -4 }, { -1249, 10, -4 }, { -2279, 10, -4 }, { -3903, 10, -4 }, { 239, 10, -4 }, { -1668, 10, -4 }, { -1758, 10, -4 }, { 1295, 10, -4 }, { 9498, 10, -4 }, { -623, 10, -4 }, { 856, 10, -4 }, { -194, 10, -4 }, { -10496, 10, -4 }, { -9203, 10, -4 }, { -2458, 10, -4 }, { 2446, 10, -4 }, { 8025, 10, -4 }, { 15421, 10, -4 }, { 15405, 10, -4 }, { -956, 10, -4 }, { -3108, 10, -4 }, { 1372, 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 "0052D53100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 464912, 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 { 30472, 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 { "10493431 412 18125445211106538713", "10967382 1 18049721810962355292", "12382932 28 18194680371886147504", "13140716 1 18338520866860057003", "13380535 76 18196929972634255743", "15001771 113 18337393858619465117", "15309172 13 17977670805452193521", "15906896 17 18129938975769945677", "16945 1 18410577292302714383", "193761 8 18337953501305890612", "19591789 44 17331128195574779174", "19973954 147 18410009983052400652", "20510252 161 18341891934929293456", "20871998 184 18272931634918853422", "21501502 16 18336271231593740188", "22802520 49 17985841323829664854", "2334 1 18050005798684994095", "23402539 116 18270666585626594421", "23419403 2 16105484210349412869", "23552423 10 18116431633814280758", "23559900 14 18126849297189835902", "2748010 2 17977955583427183095", "528886 8 18194113015201380336", "54173680 148 18410010996823197866", "6992083 37 18261118413397288108", "7364860 26 18051976119406407876", "81228 2 18408888438448215555", "8809292 202 18260830431429079443", "90316 7 17825365424597637560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28522, 10, -2 }, { 453, 10, -2 }, { 306, 10, -2 }, { 68, 10, -2 }, { 282, 10, -2 }, { 11, 10, -2 }, { 5, 10, -2 }, { -43, 10, -2 }, { 38, 10, -2 }, { -245, 10, -2 }, { 22, 10, -2 }, { -17, 10, -2 }, { 21, 10, -2 }, { -37, 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 { 618748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1561, 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 { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 -0.14", "11 -0.15", "13 -0.15", "14 0.08", "15 0.71", "18 0.15", "19 0.15", "2 -0.53", "23 0.15", "24 0.45", "25 0.45", "3 -0.53", "4 -0.57", "5 0.03", "6 -0.17", "7 0.14", "8 0.08", "9 0.08" } }, { 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 12 hydrophobe", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 1 5 6 8 10 15 rings", "6 5 8 9 11 13 14 rings" } } }, count { heavy-atom 15, 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 33 } } }