PC-Compounds ::= { { id { id cid 19910 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 9, 20, 5, 5, 7, 14, 8, 7, 8, 11, 9, 10, 12, 12, 15, 13, 16, 17, 14, 18, 19 }, order { single, single, single, double, single, double, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 25229, 10, -4 }, { -3482, 10, -3 }, { -25989, 10, -4 }, { 23816, 10, -4 }, { -24937, 10, -4 }, { -253, 10, -4 }, { 12481, 10, -4 }, { -11877, 10, -4 }, { 13107, 10, -4 }, { -10958, 10, -4 }, { -889, 10, -4 }, { 1552, 10, -4 }, { 10773, 10, -4 }, { 22766, 10, -4 }, { -19678, 10, -4 }, { -9434, 10, -4 }, { 2297, 10, -4 }, { 10509, 10, -4 }, { 32209, 10, -4 }, { 3221, 10, -3 } }, y { { 21997, 10, -4 }, { 5549, 10, -4 }, { -14596, 10, -4 }, { -5497, 10, -4 }, { -2126, 10, -4 }, { -4298, 10, -4 }, { 177, 10, -3 }, { 3598, 10, -4 }, { 15678, 10, -4 }, { 17487, 10, -4 }, { -18298, 10, -4 }, { 2353, 10, -3 }, { -25813, 10, -4 }, { -18983, 10, -4 }, { 2397, 10, -3 }, { -24825, 10, -4 }, { 34372, 10, -4 }, { -3665, 10, -3 }, { -24328, 10, -4 }, { 1522, 10, -3 } }, z { { 5, 10, -4 }, { 11, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 6, 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 "00004DC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 585111, 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 { 35632, 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 { "10967382 1 18410573985241160901", "11471102 20 18337667517119616133", "12423570 1 17102016412412816108", "13140716 1 18410293639782866275", "13380535 76 18122339344408561290", "15001771 113 18124319306841080728", "16945 1 18338797788780829031", "17990270 104 18408884040254147771", "193761 8 18266459793640376932", "20645476 183 17463422955548429084", "20645477 70 18411130356054076655", "20871998 184 17624404282036292006", "2334 1 18266740370878823203", "23526114 1 18410854407987833471", "23552423 10 18409169896060395109", "23559900 14 15317724347128223606", "241688 4 17905890266937726448", "2748010 2 18337394970873492094", "2897 32 18266460004024748093", "54173680 148 17329430540952748922", "63268167 104 18341055202407096129", "7364860 26 18341894078123326456", "81228 2 17691125928953950978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26054, 10, -2 }, { 371, 10, -2 }, { 296, 10, -2 }, { 58, 10, -2 }, { 174, 10, -2 }, { 69, 10, -2 }, { 0, 10, 0 }, { -11, 10, -1 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 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 { 578899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1386, 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 { "19", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.52", "20 0.45", "3 -0.52", "4 -0.62", "5 0.91", "7 0.31", "8 0.13", "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 { "7", "1 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "6 4 6 7 11 13 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 14, 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 } } }