PC-Compounds ::= { { id { id cid 7497 }, 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 }, element { o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 6, 23, 3, 4, 5, 6, 9, 10, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, single, single, single, single, 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, 21, 22, 23 }, conformers { { x { { 32046, 10, -4 }, { -4698, 10, -4 }, { 8601, 10, -4 }, { -14928, 10, -4 }, { -7324, 10, -4 }, { 19312, 10, -4 }, { -12135, 10, -4 }, { -20874, 10, -4 }, { 9443, 10, -4 }, { 11065, 10, -4 }, { -24796, 10, -4 }, { -1558, 10, -3 }, { -225, 10, -4 }, { -6792, 10, -4 }, { 19128, 10, -4 }, { 18618, 10, -4 }, { -4041, 10, -4 }, { -9845, 10, -4 }, { -21037, 10, -4 }, { -29165, 10, -4 }, { -22253, 10, -4 }, { -21731, 10, -4 }, { 38714, 10, -4 } }, y { { -141, 10, -4 }, { -6, 10, -4 }, { 4425, 10, -4 }, { 9237, 10, -4 }, { -13553, 10, -4 }, { -4912, 10, -4 }, { 23259, 10, -4 }, { -18309, 10, -4 }, { 5129, 10, -4 }, { 14347, 10, -4 }, { 6573, 10, -4 }, { 9292, 10, -4 }, { -20745, 10, -4 }, { -14243, 10, -4 }, { -5284, 10, -4 }, { -15057, 10, -4 }, { 28189, 10, -4 }, { 23397, 10, -4 }, { 29489, 10, -4 }, { -13756, 10, -4 }, { -1647, 10, -3 }, { -29127, 10, -4 }, { -6154, 10, -4 } }, z { { 99, 10, -3 }, { -1917, 10, -4 }, { 2256, 10, -4 }, { 2959, 10, -4 }, { 2924, 10, -4 }, { -3154, 10, -4 }, { -2101, 10, -4 }, { -1957, 10, -4 }, { 13185, 10, -4 }, { -1675, 10, -4 }, { -961, 10, -4 }, { 13911, 10, -4 }, { -124, 10, -3 }, { 1386, 10, -3 }, { -14098, 10, -4 }, { 816, 10, -4 }, { 3376, 10, -4 }, { -12815, 10, -4 }, { -641, 10, -4 }, { 3546, 10, -4 }, { -1267, 10, -3 }, { -401, 10, -4 }, { -2745, 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 "00001D4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 80886, 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 { 15223, 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 { "1 1 17544757828831429877", "12716758 59 18269274560824359346", "16714656 1 18409736127411061041", "20871998 184 18272376385936654791", "21040471 1 18194120703124112376", "23552423 10 18188773967199236518", "23552449 1 18412262852350093156", "29004967 10 17978228592854762675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15379, 10, -2 }, { 334, 10, -2 }, { 219, 10, -2 }, { 65, 10, -2 }, { 301, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { -8, 10, -2 }, { -194, 10, -2 }, { -15, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 271748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1027, 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, 20, 19, 14, 2, 5, 17, 4, 11, 13, 22, 6, 12, 18, 21, 15, 7, 8, 16, 9, 10, 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 { "7", "1 -0.68", "2 -0.81", "23 0.4", "3 0.27", "4 0.27", "5 0.27", "6 0.28" } }, { 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 { 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 { "3", "1 1 acceptor", "1 1 donor", "1 2 cation" } } }, 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 } } }