PC-Compounds ::= { { id { id cid 10907 }, 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 { c, c, c, c, c, c, c, c, h, h, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 4, 5, 6, 3, 9, 10, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, 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 }, conformers { { x { { -11545, 10, -4 }, { 2112, 10, -4 }, { 14706, 10, -4 }, { -23309, 10, -4 }, { -1141, 10, -3 }, { -13731, 10, -4 }, { 15644, 10, -4 }, { 27535, 10, -4 }, { 1673, 10, -4 }, { 3448, 10, -4 }, { 14209, 10, -4 }, { -22309, 10, -4 }, { -32905, 10, -4 }, { -23738, 10, -4 }, { -21565, 10, -4 }, { -5288, 10, -4 }, { -84, 10, -2 }, { -7309, 10, -4 }, { -2399, 10, -3 }, { -12485, 10, -4 }, { 14702, 10, -4 }, { 25599, 10, -4 }, { 8806, 10, -4 }, { 28918, 10, -4 }, { 36327, 10, -4 }, { 27176, 10, -4 } }, y { { -936, 10, -4 }, { -7723, 10, -4 }, { -1336, 10, -4 }, { -1074, 10, -3 }, { 5409, 10, -4 }, { 10313, 10, -4 }, { 13445, 10, -4 }, { -8433, 10, -4 }, { -18054, 10, -4 }, { -8661, 10, -4 }, { -2077, 10, -4 }, { -18797, 10, -4 }, { -5765, 10, -4 }, { -15343, 10, -4 }, { 8594, 10, -4 }, { 14283, 10, -4 }, { -1954, 10, -4 }, { 19015, 10, -4 }, { 14147, 10, -4 }, { 6611, 10, -4 }, { 14718, 10, -4 }, { 17259, 10, -4 }, { 20209, 10, -4 }, { -7731, 10, -4 }, { -4061, 10, -4 }, { -19044, 10, -4 } }, z { { 108, 10, -4 }, { 3209, 10, -4 }, { -3107, 10, -4 }, { 109, 10, -3 }, { -1392, 10, -3 }, { 10438, 10, -4 }, { 845, 10, -4 }, { 1338, 10, -4 }, { -521, 10, -4 }, { 14069, 10, -4 }, { -14031, 10, -4 }, { -6268, 10, -4 }, { -709, 10, -4 }, { 11024, 10, -4 }, { -16626, 10, -4 }, { -15206, 10, -4 }, { -21465, 10, -4 }, { 918, 10, -3 }, { 9709, 10, -4 }, { 20679, 10, -4 }, { 11687, 10, -4 }, { -1788, 10, -4 }, { -4181, 10, -4 }, { 12181, 10, -4 }, { -3512, 10, -4 }, { -1345, 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 "00002A9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 256005, 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 { 10149, 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 { "12897270 3 17821999939199571015", "12932764 1 17894633608922018226", "15310529 11 17560807653517841972", "21040471 1 17699306372848037601", "23552423 10 18335706073853048866", "24536 1 18272926111696054640", "29004967 10 18202002101509589542", "369184 2 18412542106680791499", "5084963 1 18113900476558819190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 339, 10, -2 }, { 132, 10, -2 }, { 102, 10, -2 }, { 12, 10, -1 }, { 17, 10, -2 }, { -19, 10, -2 }, { -84, 10, -2 }, { 17, 10, -2 }, { 6, 10, -2 }, { 16, 10, -2 }, { -44, 10, -2 }, { 26, 10, -2 }, { -6, 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 { 295482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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", "3 3 7 8 hydrophobe", "4 1 4 5 6 hydrophobe" } } }, 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 } } }