PC-Compounds ::= { { id { id cid 74873 }, 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, 27 }, element { s, si, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 3, 4, 5, 11, 6, 8, 9, 10, 27, 7, 12, 13, 11, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, double, double, single, 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, 24, 25, 26, 27 }, conformers { { x { { 28075, 10, -4 }, { -27895, 10, -4 }, { 39031, 10, -4 }, { 27822, 10, -4 }, { 29939, 10, -4 }, { -11546, 10, -4 }, { 957, 10, -4 }, { -28463, 10, -4 }, { -29587, 10, -4 }, { -41983, 10, -4 }, { 13652, 10, -4 }, { -11428, 10, -4 }, { -11192, 10, -4 }, { 878, 10, -4 }, { 958, 10, -4 }, { -27028, 10, -4 }, { -20633, 10, -4 }, { -38126, 10, -4 }, { -39208, 10, -4 }, { -21645, 10, -4 }, { -28985, 10, -4 }, { -41833, 10, -4 }, { -41191, 10, -4 }, { -51631, 10, -4 }, { 13943, 10, -4 }, { 14235, 10, -4 }, { 39105, 10, -4 } }, y { { -1541, 10, -4 }, { -102, 10, -4 }, { 10189, 10, -4 }, { -10604, 10, -4 }, { -6399, 10, -4 }, { 9081, 10, -4 }, { 252, 10, -4 }, { -12143, 10, -4 }, { -9525, 10, -4 }, { 12175, 10, -4 }, { 8617, 10, -4 }, { 16091, 10, -4 }, { 15156, 10, -4 }, { -6956, 10, -4 }, { -5663, 10, -4 }, { -6899, 10, -4 }, { -19724, 10, -4 }, { -17263, 10, -4 }, { -14716, 10, -4 }, { -1698, 10, -3 }, { -271, 10, -3 }, { 1931, 10, -3 }, { 17786, 10, -4 }, { 7019, 10, -4 }, { 14268, 10, -4 }, { 15618, 10, -4 }, { 13741, 10, -4 } }, z { { 181, 10, -4 }, { -29, 10, -4 }, { -2727, 10, -4 }, { -11157, 10, -4 }, { 13735, 10, -4 }, { -219, 10, -4 }, { 403, 10, -4 }, { -14395, 10, -4 }, { 16096, 10, -4 }, { -1602, 10, -4 }, { -286, 10, -4 }, { 8212, 10, -4 }, { -9344, 10, -4 }, { -7869, 10, -4 }, { 9646, 10, -4 }, { -23889, 10, -4 }, { -13447, 10, -4 }, { -14744, 10, -4 }, { 16534, 10, -4 }, { 17098, 10, -4 }, { 24632, 10, -4 }, { 669, 10, -3 }, { -10961, 10, -4 }, { -1508, 10, -4 }, { -9661, 10, -4 }, { 8107, 10, -4 }, { -11926, 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 "0001247900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31043, 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 { 20351, 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 { "12500047 106 17775560936108117615", "12932764 1 18202284735868961953", "13296908 3 18260271866721163153", "14144814 61 16630529522510145139", "14325111 11 17967816054441133497", "14577589 140 18413110550546146447", "18186145 218 17095241406308715362", "190213 19 16415478267942152552", "20279233 1 17846774092077836439", "20281407 28 17917991680775675177", "20528008 55 16773790386014682173", "20645477 70 18130227043083885358", "22169311 21 17418084412787285503", "22485316 2 18202842153814705292", "23402539 116 18335697256812697892", "3248919 1 18040430014305568617", "58051976 100 16515695454569306195", "581208 293 18202560670601624398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23083, 10, -2 }, { 802, 10, -2 }, { 131, 10, -2 }, { 128, 10, -2 }, { 346, 10, -2 }, { 2, 10, -2 }, { 13, 10, -2 }, { 41, 10, -2 }, { -5, 10, -2 }, { -54, 10, -2 }, { -11, 10, -2 }, { -55, 10, -2 }, { -61, 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 { 39579, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1542, 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, 6, 3, 2, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1.38", "10 -0.08", "11 0.11", "2 0.32", "27 0.5", "3 -0.68", "4 -0.65", "5 -0.65", "6 -0.08", "8 -0.08", "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 { 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 { "4", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 1 3 4 5 anion" } } }, count { heavy-atom 11, 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 } } }