PC-Compounds ::= { { id { id cid 51361301 }, 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, 28, 29, 30, 31, 32, 33, 34, 35 }, element { cl, cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 14, 19, 12, 23, 6, 9, 11, 8, 9, 7, 8, 10, 24, 25, 12, 13, 15, 16, 14, 26, 18, 17, 27, 17, 19, 28, 20, 29, 30, 21, 31, 22, 22, 32, 23, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -49697, 10, -4 }, { 51748, 10, -4 }, { 19576, 10, -4 }, { -19673, 10, -4 }, { -15755, 10, -4 }, { -6584, 10, -4 }, { 2395, 10, -4 }, { -4437, 10, -4 }, { -24844, 10, -4 }, { 12179, 10, -4 }, { -27063, 10, -4 }, { 8264, 10, -4 }, { -38486, 10, -4 }, { -39912, 10, -4 }, { 25878, 10, -4 }, { 7449, 10, -4 }, { -45729, 10, -4 }, { 10394, 10, -4 }, { 34849, 10, -4 }, { 1642, 10, -3 }, { 23879, 10, -4 }, { 3012, 10, -3 }, { 29029, 10, -4 }, { 7955, 10, -4 }, { -3088, 10, -4 }, { -22238, 10, -4 }, { -42897, 10, -4 }, { 2958, 10, -3 }, { -317, 10, -3 }, { -56116, 10, -4 }, { 3219, 10, -4 }, { 12737, 10, -4 }, { 29183, 10, -4 }, { 36992, 10, -4 }, { 38717, 10, -4 } }, y { { -25642, 10, -4 }, { -19176, 10, -4 }, { 18294, 10, -4 }, { 4, 10, -4 }, { 2002, 10, -3 }, { 3038, 10, -4 }, { -5865, 10, -4 }, { 15349, 10, -4 }, { 10672, 10, -4 }, { -13772, 10, -4 }, { -11281, 10, -4 }, { 2275, 10, -3 }, { 9757, 10, -4 }, { -12049, 10, -4 }, { -12944, 10, -4 }, { -21843, 10, -4 }, { -1117, 10, -4 }, { 35067, 10, -4 }, { -20185, 10, -4 }, { -29086, 10, -4 }, { 38394, 10, -4 }, { -28256, 10, -4 }, { 27871, 10, -4 }, { 186, 10, -4 }, { -13025, 10, -4 }, { -19144, 10, -4 }, { 17857, 10, -4 }, { -6703, 10, -4 }, { -22718, 10, -4 }, { -184, 10, -3 }, { 41011, 10, -4 }, { -35387, 10, -4 }, { 47338, 10, -4 }, { -33961, 10, -4 }, { 25777, 10, -4 } }, z { { -6431, 10, -4 }, { -2492, 10, -4 }, { -6351, 10, -4 }, { -2941, 10, -4 }, { 624, 10, -3 }, { -5684, 10, -4 }, { -13315, 10, -4 }, { 51, 10, -4 }, { 4355, 10, -4 }, { -4758, 10, -4 }, { -6405, 10, -4 }, { -277, 10, -4 }, { 8393, 10, -4 }, { -2553, 10, -4 }, { -7253, 10, -4 }, { 559, 10, -3 }, { 5097, 10, -4 }, { 5467, 10, -4 }, { 599, 10, -4 }, { 13441, 10, -4 }, { 2745, 10, -4 }, { 10948, 10, -4 }, { -4465, 10, -4 }, { -20598, 10, -4 }, { -19537, 10, -4 }, { -12069, 10, -4 }, { 14095, 10, -4 }, { -15353, 10, -4 }, { 7668, 10, -4 }, { 8158, 10, -4 }, { 10953, 10, -4 }, { 21485, 10, -4 }, { 5674, 10, -4 }, { 17144, 10, -4 }, { -876, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB61500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 398303, 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 { 30562, 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 { "10090160 65 17905882931576865469", "107951 10 17833570250878658956", "10906281 52 17694505845173834165", "1100329 8 18411143515174352019", "11578080 2 17968084305604197165", "11963148 33 17762048144557619695", "12156800 1 11279833126531132424", "12553582 1 18266175024386762035", "12592029 89 18195810888756408321", "12788726 201 17830463782231327138", "13004483 165 17685487650633192003", "13083527 12 18338781399496922319", "13140716 1 18340499910897087883", "13533116 47 18338797939996572251", "13540713 5 18130511929129479849", "138480 1 18410856542871695360", "14081887 123 17906156366316749850", "14466204 15 17762626084384410097", "14787075 74 18260839172346773406", "14844126 61 17540806201158087554", "14955137 171 18060143111425721158", "15375462 189 18189063005576737531", "15475509 35 17679051307881838907", "15927050 60 17980202203885018294", "17980427 23 17774433864045020389", "20028762 73 16757760923705949847", "20567600 347 18047185538342893659", "20600515 1 17915187810144996213", "20691752 17 18113621213500841525", "20905425 154 18272377489806754789", "21033648 29 16772094844463963779", "21421861 104 18341348742300317409", "21650355 55 17977658706544742179", "23366157 5 18334299807192663253", "23419403 2 18042103410973891573", "23559900 14 18340194233500258211", "23622692 118 18272081713226946647", "25147074 1 18059859493814035557", "34934 24 18048036263990048673", "352729 6 17472988779239233717", "3759504 43 17687184609450408524", "43471831 8 18195525024433923105", "4409770 3 17541092069823161516", "5104073 3 18269293373556576651", "5312544 6 18194680603571781860", "6138700 20 18341059605334442500", "7097593 13 18338239237264289563", "7364860 26 18413111683848151101", "81228 2 17478893783787833493", "90316 7 17907016175318601889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46124, 10, -2 }, { 855, 10, -2 }, { 476, 10, -2 }, { 103, 10, -2 }, { 499, 10, -2 }, { 292, 10, -2 }, { -5, 10, -2 }, { -595, 10, -2 }, { 6, 10, -2 }, { -465, 10, -2 }, { -97, 10, -2 }, { -1, 10, -1 }, { -4, 10, -1 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 101015, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 35, 63, 41, 48, 59, 45, 66, 64, 27, 8, 47, 40, 43, 37, 31, 53, 16, 42, 7, 17, 65, 9, 32, 58, 3, 28, 34, 18, 50, 30, 60, 25, 69, 29, 54, 20, 57, 11, 56, 23, 38, 71, 5, 51, 15, 19, 52, 46, 62, 1, 6, 12, 55, 33, 4, 61, 13, 49, 67, 36, 44, 70, 10, 39, 68, 72, 26, 14, 24, 22, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.14", "10 -0.14", "11 -0.18", "12 0.14", "13 -0.11", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.33", "5 -0.57", "6 -0.33", "7 0.32", "8 0.23", "9 0.14" } }, { 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 { "6", "1 3 acceptor", "3 4 5 9 cation", "5 3 12 18 21 23 rings", "5 4 5 6 8 9 rings", "6 10 15 16 19 20 22 rings", "6 4 9 11 13 14 17 rings" } } }, count { heavy-atom 23, 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 } } }