PC-Compounds ::= { { id { id cid 5230 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { p, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 5, 8, 18, 7, 19, 20, 6, 9, 10, 7, 11, 12, 13, 14, 15, 16, 17 }, order { single, double, single, single, single, single, 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 }, conformers { { x { { 1537, 10, -3 }, { 16306, 10, -4 }, { 16311, 10, -4 }, { -36974, 10, -4 }, { -497, 10, -4 }, { -12536, 10, -4 }, { -25739, 10, -4 }, { 27759, 10, -4 }, { -711, 10, -4 }, { -956, 10, -4 }, { -12168, 10, -4 }, { -11808, 10, -4 }, { -26215, 10, -4 }, { -26532, 10, -4 }, { 26246, 10, -4 }, { 37733, 10, -4 }, { 27469, 10, -4 }, { 24492, 10, -4 }, { -45687, 10, -4 }, { -36483, 10, -4 } }, y { { 1263, 10, -4 }, { 4307, 10, -4 }, { 13249, 10, -4 }, { 3397, 10, -4 }, { -7271, 10, -4 }, { 1872, 10, -4 }, { -5729, 10, -4 }, { -11087, 10, -4 }, { -15391, 10, -4 }, { -11894, 10, -4 }, { 988, 10, -3 }, { 675, 10, -3 }, { -13626, 10, -4 }, { -1048, 10, -3 }, { -19701, 10, -4 }, { -7045, 10, -4 }, { -14628, 10, -4 }, { 8309, 10, -4 }, { -1884, 10, -4 }, { 766, 10, -3 } }, z { { 528, 10, -4 }, { -1526, 10, -3 }, { 9308, 10, -4 }, { -727, 10, -4 }, { 1858, 10, -4 }, { -34, 10, -4 }, { 1077, 10, -4 }, { 3251, 10, -4 }, { -5498, 10, -4 }, { 11784, 10, -4 }, { 7455, 10, -4 }, { -9833, 10, -4 }, { -65, 10, -2 }, { 10913, 10, -4 }, { -3317, 10, -4 }, { 1313, 10, -4 }, { 13595, 10, -4 }, { -18892, 10, -4 }, { -476, 10, -4 }, { -9972, 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 "0000146E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -61969, 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 { 10148, 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 { "11062470 55 16917062248376816746", "12932741 1 18130237067706176739", "12932764 1 18341901839387810099", "14325111 11 18410853295855164771", "14390081 3 18413386553655550113", "23235687 12 17418368121104766053", "23552449 11 17989204862884287728", "29004967 10 15410899565003788242", "3248919 1 17603863468210551315", "5084963 1 18040715844373816723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15177, 10, -2 }, { 505, 10, -2 }, { 108, 10, -2 }, { 92, 10, -2 }, { 383, 10, -2 }, { 2, 10, -2 }, { -19, 10, -2 }, { 43, 10, -2 }, { 7, 10, -2 }, { -59, 10, -2 }, { 14, 10, -2 }, { -54, 10, -2 }, { -27, 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 { 254894, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1036, 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, 13, 14, 8, 11, 16, 3, 2, 4, 12, 5, 15, 7, 9, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 0.97", "18 0.5", "19 0.36", "2 -0.77", "20 0.36", "3 -0.7", "4 -0.99", "7 0.27" } }, { 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 { 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 { "2", "1 4 cation", "1 4 donor" } } }, count { heavy-atom 8, 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 } } }