PC-Compounds ::= { { id { id cid 9668555 }, 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 { cl, cl, s, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16 }, aid2 { 8, 12, 9, 16, 6, 7, 18, 7, 14, 13, 8, 10, 11, 13, 12, 17, 15, 19, 14, 20, 21, 16, 22, 23 }, order { single, single, single, single, single, single, single, single, double, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 4, right 13, rtop 9, rbottom 20, parity same, type planar } }, 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 { { -25265, 10, -4 }, { -55376, 10, -4 }, { 46481, 10, -4 }, { -2422, 10, -4 }, { -15955, 10, -4 }, { 8523, 10, -4 }, { -15314, 10, -4 }, { -26414, 10, -4 }, { 32549, 10, -4 }, { -38982, 10, -4 }, { 35211, 10, -4 }, { -4005, 10, -3 }, { 19565, 10, -4 }, { -2834, 10, -3 }, { 49246, 10, -4 }, { 56542, 10, -4 }, { -47957, 10, -4 }, { -1809, 10, -4 }, { 27692, 10, -4 }, { 1949, 10, -3 }, { -28501, 10, -4 }, { 53762, 10, -4 }, { 67298, 10, -4 } }, y { { 286, 10, -2 }, { -16099, 10, -4 }, { 11216, 10, -4 }, { 8997, 10, -4 }, { -1039, 10, -3 }, { 1259, 10, -4 }, { 3114, 10, -4 }, { 11408, 10, -4 }, { 1479, 10, -4 }, { 546, 10, -3 }, { -1187, 10, -3 }, { -8404, 10, -4 }, { 8008, 10, -4 }, { -15812, 10, -4 }, { -14324, 10, -4 }, { -264, 10, -3 }, { 11605, 10, -4 }, { 19119, 10, -4 }, { -1966, 10, -3 }, { 1908, 10, -3 }, { -26669, 10, -4 }, { -2416, 10, -3 }, { -1578, 10, -4 } }, z { { 12, 10, -4 }, { 18, 10, -4 }, { 5, 10, -4 }, { -11, 10, -4 }, { -14, 10, -4 }, { -12, 10, -4 }, { -9, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { -13, 10, -4 }, { -9, 10, -4 }, { 12, 10, -4 }, { 15, 10, -4 }, { 17, 10, -4 }, { -27, 10, -4 }, { -6, 10, -4 }, { -14, 10, -4 }, { -12, 10, -4 }, { 17, 10, -4 }, { 22, 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 "009387CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 346273, 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 { 25378, 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 { "10595046 47 18335423474185815332", "10616163 171 18411419492661826766", "10680689 15 18261399914106697344", "10912923 1 18040718031113745672", "10968037 39 18335140929129141367", "12107183 9 17688024215700820240", "12236239 1 17967532376161959188", "12916754 54 18410576197286949177", "13073987 5 18411417281090766504", "13167823 11 18409165489766951194", "13288520 33 18411419527421946119", "13551218 46 18342742901243018159", "13675066 3 17989199318519371372", "13862211 1 18341331201912765351", "14251718 22 18334857238355344812", "14251764 18 18202008755025815587", "14508225 48 18336815481856173925", "15042514 8 18338801246979322615", "15196674 1 18410573959708941838", "17804303 29 18342176678492355417", "17834072 33 18408887360622401340", "17844677 252 18412269428340902632", "1986462 14 18336265656499453676", "200 152 18273213109921664707", "20645477 70 18412265009035774542", "21267235 1 18409738373547243922", "21426921 1 18409729517820844101", "22485316 2 18409165494119706890", "2297311 6 18342748419974851900", "2306618 200 18202007586415150153", "23402539 116 18413102866876164293", "23557571 272 18342746191345956172", "23559900 14 18340196479246362961", "239999 70 18272656740913416366", "3004659 81 18333450928961459946", "34797466 226 17845946233696908676", "42 15 18411420605121081814", "4214541 1 18410855417505919716", "5104073 3 18342453704136058424", "542803 24 13254795750532364370", "559249 180 18263358101508544162", "573450 72 18262511499103632032", "7495541 125 17917988412695966440", "77779 3 18410575063737018028", "9709674 26 18410863135594000574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32192, 10, -2 }, { 1341, 10, -2 }, { 213, 10, -2 }, { 61, 10, -2 }, { 745, 10, -2 }, { 94, 10, -2 }, { 0, 10, 0 }, { -475, 10, -2 }, { 1, 10, -2 }, { -194, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 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 { 654096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1897, 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, 25, 21, 18, 14, 17, 24, 26, 5, 20, 4, 28, 22, 19, 6, 23, 27, 3, 13, 12, 2, 15, 9, 16, 10, 11, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 0.47", "14 0.16", "15 -0.15", "16 -0.11", "17 0.15", "18 0.4", "19 0.15", "2 -0.18", "20 0.06", "21 0.15", "22 0.15", "23 0.15", "3 -0.08", "4 -0.46", "5 -0.62", "6 -0.49", "7 0.41", "8 0.18", "9 -0.05" } }, { 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 { 3, 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 { "5", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 3 9 11 15 16 rings", "6 5 7 8 10 12 14 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }