PC-Compounds ::= { { id { id cid 65069773 }, 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 { s, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 13, 31, 13, 7, 8, 9, 12, 15, 7, 8, 10, 20, 21, 22, 23, 24, 11, 12, 25, 13, 26, 27, 28, 29, 30, 15, 16, 17, 18, 32, 19, 33, 19, 34, 35 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 4, top 11, bottom 12, below 25, parity any, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -22561, 10, -4 }, { 52327, 10, -4 }, { 39426, 10, -4 }, { 14154, 10, -4 }, { -12227, 10, -4 }, { 31856, 10, -4 }, { 26294, 10, -4 }, { 17128, 10, -4 }, { 2039, 10, -4 }, { 40908, 10, -4 }, { 891, 10, -4 }, { -1015, 10, -3 }, { 43888, 10, -4 }, { -31778, 10, -4 }, { -24592, 10, -4 }, { -44454, 10, -4 }, { -3032, 10, -3 }, { -49893, 10, -4 }, { -42935, 10, -4 }, { 36508, 10, -4 }, { 24956, 10, -4 }, { 31988, 10, -4 }, { 14955, 10, -4 }, { 12665, 10, -4 }, { 3432, 10, -4 }, { 36476, 10, -4 }, { 50481, 10, -4 }, { -209, 10, -4 }, { 9619, 10, -4 }, { -7921, 10, -4 }, { 54396, 10, -4 }, { -49945, 10, -4 }, { -2497, 10, -3 }, { -59693, 10, -4 }, { -47324, 10, -4 } }, y { { -15201, 10, -4 }, { 22195, 10, -4 }, { 20866, 10, -4 }, { -11927, 10, -4 }, { -701, 10, -4 }, { -6083, 10, -4 }, { -19306, 10, -4 }, { -1802, 10, -4 }, { -19571, 10, -4 }, { 1885, 10, -4 }, { -3145, 10, -3 }, { -11208, 10, -4 }, { 15829, 10, -4 }, { -1763, 10, -4 }, { 4826, 10, -4 }, { 263, 10, -3 }, { 16213, 10, -4 }, { 13924, 10, -4 }, { 20642, 10, -4 }, { -7228, 10, -4 }, { -2693, 10, -3 }, { -23789, 10, -4 }, { 8505, 10, -4 }, { -3522, 10, -4 }, { -23983, 10, -4 }, { 281, 10, -3 }, { -3365, 10, -4 }, { -27957, 10, -4 }, { -38046, 10, -4 }, { -37538, 10, -4 }, { 31295, 10, -4 }, { -2566, 10, -4 }, { 21537, 10, -4 }, { 17491, 10, -4 }, { 29409, 10, -4 } }, z { { -11118, 10, -4 }, { 7138, 10, -4 }, { -11572, 10, -4 }, { 4128, 10, -4 }, { 7542, 10, -4 }, { -5612, 10, -4 }, { -143, 10, -4 }, { -6298, 10, -4 }, { 433, 10, -4 }, { 3557, 10, -4 }, { 10233, 10, -4 }, { -45, 10, -4 }, { -1373, 10, -4 }, { -5479, 10, -4 }, { 4542, 10, -4 }, { -9625, 10, -4 }, { 10612, 10, -4 }, { -3455, 10, -4 }, { 6534, 10, -4 }, { -15494, 10, -4 }, { -7931, 10, -4 }, { 8065, 10, -4 }, { -3323, 10, -4 }, { -16188, 10, -4 }, { -9559, 10, -4 }, { 13546, 10, -4 }, { 4566, 10, -4 }, { 20568, 10, -4 }, { 9755, 10, -4 }, { 7906, 10, -4 }, { 4114, 10, -4 }, { -17418, 10, -4 }, { 18426, 10, -4 }, { -6517, 10, -4 }, { 1122, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0E2CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 402553, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40724, 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 { "10498660 4 18272654549525267568", "10968037 57 8574440828250398453", "11046707 91 8790616900578065454", "122479 349 18336550499089350322", "12403259 327 15140969473333070132", "12633257 1 17677603319655944292", "12788726 201 18050270754975859131", "12824470 246 8358265830181442702", "12839892 36 13623823713098177009", "12892183 10 12324250485380747270", "13103583 49 11891323206218363614", "13583140 156 16515959384435729680", "13590594 115 17690006635203052018", "13955234 65 18044095644645278067", "14123255 52 18408888412425262515", "14251764 38 17910387617773699512", "14739800 52 18058709395724007048", "14767858 380 18270664481472622791", "14790565 3 17772482192404299185", "14848178 96 18410856572941871096", "15342168 16 18187370947180393844", "15342816 4 9295286179528564210", "1741750 31 18336269045587554098", "17780758 139 11891593750962313260", "17834072 32 18409169947842849100", "17959699 21 18343018865496645393", "1813 80 17545879326397995842", "18186145 218 18335144146255091342", "193927 3 10159695815304886452", "19784866 34 18409164390075878011", "204376 136 18260833700051964483", "21033648 29 16878221953213097743", "21401589 2 18337679714325499528", "22079108 93 18114191821871588379", "22182937 141 18262807396427645546", "22950370 63 9295281759685267904", "23227448 37 18412826919189982765", "23402655 69 18201718453263473134", "23503958 8 11314302854078136206", "23559900 14 17416963924550344214", "245318 6 17751938044824256500", "283562 15 18118119397433915347", "2838139 119 18130500925091321920", "3472631 163 18129945572866508317", "34797466 226 16701741652136161460", "394222 165 18265609892875168499", "4259306 186 11527950053798973948", "4340502 62 17749680580565236267", "474 4 18334858294458513203", "5104073 3 18259987050376357195", "56633871 153 10953730093514356289", "6034566 193 17897183517794107332", "6328613 192 18261965141516541900", "633830 44 18340487764070705175", "67856867 119 18342165636316287786", "84936 182 18342736287077187466", "9981440 41 18339355400718273258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37316, 10, -2 }, { 1078, 10, -2 }, { 287, 10, -2 }, { 106, 10, -2 }, { 266, 10, -2 }, { 49, 10, -2 }, { 5, 10, -2 }, { -949, 10, -2 }, { 89, 10, -2 }, { 156, 10, -2 }, { -59, 10, -2 }, { -32, 10, -2 }, { 2, 10, -2 }, { -88, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 785579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 68, 95, 79, 114, 29, 67, 73, 112, 111, 80, 14, 103, 98, 25, 109, 105, 108, 57, 42, 84, 82, 72, 17, 99, 76, 96, 104, 49, 106, 36, 61, 48, 71, 110, 94, 83, 18, 38, 51, 91, 113, 66, 75, 55, 41, 58, 16, 52, 32, 63, 92, 85, 33, 43, 64, 90, 45, 54, 70, 101, 102, 56, 19, 21, 22, 23, 89, 9, 37, 10, 6, 8, 59, 28, 93, 31, 12, 97, 86, 60, 3, 27, 15, 13, 7, 20, 107, 77, 78, 24, 1, 69, 50, 47, 5, 74, 100, 30, 87, 88, 39, 34, 46, 65, 81, 11, 35, 53, 62, 4, 44, 26, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "22", "1 -0.08", "10 0.06", "12 0.2", "13 0.66", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "31 0.5", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.69", "5 -0.57", "7 0.21", "8 0.21", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "4 4 6 7 8 rings", "5 1 5 12 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }