PC-Compounds ::= { { id { id cid 70053351 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, o, n, c, c, c, c, c, c, h, 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, 8, 9, 9, 9, 10, 10 }, aid2 { 6, 8, 10, 21, 11, 22, 11, 6, 7, 14, 9, 12, 8, 11, 13, 15, 16, 10, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 12, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 11, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2289, 10, -4 }, { 41905, 10, -4 }, { -35826, 10, -4 }, { -20466, 10, -4 }, { 115, 10, -4 }, { 973, 10, -3 }, { -13216, 10, -4 }, { -13875, 10, -4 }, { 22987, 10, -4 }, { 29563, 10, -4 }, { -23205, 10, -4 }, { 11303, 10, -4 }, { -14961, 10, -4 }, { 1608, 10, -4 }, { -15245, 10, -4 }, { -21869, 10, -4 }, { 29906, 10, -4 }, { 21668, 10, -4 }, { 31585, 10, -4 }, { 23383, 10, -4 }, { 45922, 10, -4 }, { -42543, 10, -4 } }, y { { 2262, 10, -3 }, { -10182, 10, -4 }, { -3085, 10, -4 }, { -18955, 10, -4 }, { -3561, 10, -4 }, { 7376, 10, -4 }, { 2402, 10, -4 }, { 14902, 10, -4 }, { 4409, 10, -4 }, { -8098, 10, -4 }, { -7828, 10, -4 }, { 8921, 10, -4 }, { 4681, 10, -4 }, { -10909, 10, -4 }, { 12587, 10, -4 }, { 21667, 10, -4 }, { 12854, 10, -4 }, { 3181, 10, -4 }, { -6991, 10, -4 }, { -16991, 10, -4 }, { -18174, 10, -4 }, { -966, 10, -3 } }, z { { -1965, 10, -4 }, { -3315, 10, -4 }, { 1324, 10, -4 }, { -4316, 10, -4 }, { 262, 10, -3 }, { 4667, 10, -4 }, { 4251, 10, -4 }, { -4402, 10, -4 }, { -2199, 10, -4 }, { 3408, 10, -4 }, { -72, 10, -4 }, { 15408, 10, -4 }, { 14852, 10, -4 }, { 9523, 10, -4 }, { -1502, 10, -3 }, { -1237, 10, -4 }, { -998, 10, -4 }, { -13038, 10, -4 }, { 1411, 10, -3 }, { 1854, 10, -4 }, { 5, 10, -2 }, { -1483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CEDE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109739, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40652, 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 { "11127187 94 18334854970206496052", "11769659 78 18129939108502552847", "12032990 46 18334862748719400939", "12932764 1 18187927223261175504", "14128692 85 18409732906175156428", "14390081 3 8214151758533202858", "18342897 69 18337384942488762002", "18511873 20 18342744039677694865", "20201158 50 18343585118385587806", "20281407 28 18413671318329205250", "20645477 70 17975402827003294783", "20711985 344 18041828511434147097", "20711985 365 18410012104745594133", "20871998 184 18271804558385884076", "20871998 22 18338232781575230216", "21061003 4 17203603757878642744", "23402539 116 18200582593464978573", "23552423 10 18048597315720905989", "23559900 14 18268419141458366810", "2748010 2 18335966649440159181", "7364860 26 18197497548299609984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20764, 10, -2 }, { 543, 10, -2 }, { 194, 10, -2 }, { 7, 10, -1 }, { 292, 10, -2 }, { 69, 10, -2 }, { 1, 10, -2 }, { -319, 10, -2 }, { -37, 10, -2 }, { -34, 10, -2 }, { -28, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 9, 70, 57, 64, 39, 31, 22, 55, 19, 58, 69, 47, 68, 41, 40, 2, 72, 74, 49, 37, 65, 17, 46, 48, 8, 62, 35, 59, 4, 43, 15, 53, 13, 51, 34, 71, 54, 25, 66, 32, 45, 61, 44, 60, 52, 27, 26, 75, 6, 67, 36, 30, 73, 18, 10, 3, 33, 23, 14, 38, 63, 20, 16, 24, 5, 11, 12, 50, 29, 21, 42, 28, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.28", "11 0.66", "14 0.36", "2 -0.68", "21 0.4", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.5", "7 0.33", "8 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 11 anion", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }