PC-Compounds ::= { { id { id cid 9964226 }, 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, 26 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 10, 26, 10, 9, 11, 18, 7, 19, 20, 7, 8, 13, 14, 10, 15, 9, 16, 17, 12, 21, 22, 23, 24, 25 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 10, bottom 6, below 15, parity counterclockwise, 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, 23, 24, 25, 26 }, conformers { { x { { 18678, 10, -4 }, { -32327, 10, -4 }, { -41132, 10, -4 }, { 28857, 10, -4 }, { -22417, 10, -4 }, { -7297, 10, -4 }, { -20607, 10, -4 }, { 4833, 10, -4 }, { 17987, 10, -4 }, { -32361, 10, -4 }, { 42534, 10, -4 }, { 43253, 10, -4 }, { -7113, 10, -4 }, { -6464, 10, -4 }, { -20956, 10, -4 }, { 4671, 10, -4 }, { 4644, 10, -4 }, { 27268, 10, -4 }, { -3145, 10, -3 }, { -22489, 10, -4 }, { 47327, 10, -4 }, { 4754, 10, -3 }, { 39213, 10, -4 }, { 38994, 10, -4 }, { 5385, 10, -3 }, { -40005, 10, -4 } }, y { { -10872, 10, -4 }, { -15276, 10, -4 }, { -1209, 10, -4 }, { 8172, 10, -4 }, { 17496, 10, -4 }, { -1372, 10, -4 }, { 5175, 10, -4 }, { 7171, 10, -4 }, { 278, 10, -4 }, { -3826, 10, -4 }, { 4012, 10, -4 }, { -9748, 10, -4 }, { -3602, 10, -4 }, { -11106, 10, -4 }, { 7549, 10, -4 }, { 9365, 10, -4 }, { 16701, 10, -4 }, { 17296, 10, -4 }, { 21674, 10, -4 }, { 15424, 10, -4 }, { 11487, 10, -4 }, { 4126, 10, -4 }, { -17629, 10, -4 }, { -10089, 10, -4 }, { -123, 10, -2 }, { -20997, 10, -4 } }, z { { -4731, 10, -4 }, { 7663, 10, -4 }, { -7789, 10, -4 }, { 3828, 10, -4 }, { -4012, 10, -4 }, { -162, 10, -4 }, { 3702, 10, -4 }, { 3579, 10, -4 }, { 368, 10, -4 }, { 349, 10, -4 }, { 1748, 10, -4 }, { -4543, 10, -4 }, { -10919, 10, -4 }, { 4852, 10, -4 }, { 14387, 10, -4 }, { 14323, 10, -4 }, { -1832, 10, -4 }, { 8, 10, -1 }, { -1821, 10, -4 }, { -13992, 10, -4 }, { -4648, 10, -4 }, { 11478, 10, -4 }, { 1896, 10, -4 }, { -14625, 10, -4 }, { -5848, 10, -4 }, { 5531, 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 "00980AC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 172484, 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 { 3558, 10, -2 } }, { 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 13045941304743584720", "11987891 38 18413110541713891398", "12032990 46 18342463638273944504", "12932764 1 13973678378237539256", "14123238 8 16917065581688013744", "14252887 29 17131838630050296414", "14325111 11 18412826867666270608", "17834074 16 18412547608861347990", "17834076 25 14056717941848179740", "190213 19 18408041823031930476", "1986462 14 18336267851422836268", "200 152 17704066300824645941", "20201158 50 18413109463397447435", "20279233 1 18410578387841310055", "20645477 56 18187928305667163885", "20645477 70 17988359256743574614", "21061003 4 17775005717201629801", "21119208 17 17530682108558402823", "22485316 2 18114177540667498466", "23402539 116 17968086551571008886", "23557571 272 18338802208334390772", "3248919 1 16443357437594665264", "57812782 119 18410572894366979544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21938, 10, -2 }, { 879, 10, -2 }, { 127, 10, -2 }, { 74, 10, -2 }, { 268, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -165, 10, -2 }, { -69, 10, -2 }, { -35, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { -5, 10, -2 }, { 65, 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 { 416446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1349, 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, 31, 21, 36, 12, 48, 16, 18, 40, 49, 29, 10, 42, 6, 8, 28, 2, 43, 39, 20, 47, 4, 34, 3, 44, 23, 26, 11, 9, 45, 41, 15, 38, 7, 19, 13, 27, 30, 46, 37, 22, 33, 17, 14, 5, 24, 25, 35, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "10 0.66", "11 0.3", "18 0.37", "19 0.36", "2 -0.65", "20 0.36", "26 0.5", "3 -0.57", "4 -0.73", "5 -0.99", "7 0.33", "8 0.06", "9 0.57" } }, { 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 { 6, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 10 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }