PC-Compounds ::= { { id { id cid 69652686 }, 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, 36, 37, 38 }, element { br, s, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 5, 7, 5, 8, 12, 15, 6, 9, 10, 11, 8, 22, 23, 24, 25, 26, 27, 28, 12, 29, 13, 14, 14, 30, 31, 16, 32, 33, 17, 18, 19, 34, 20, 35, 21, 36, 21, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 3, bottom 6, below 9, 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, 36, 37, 38 }, conformers { { x { { -45133, 10, -4 }, { -41484, 10, -4 }, { -22782, 10, -4 }, { 14426, 10, -4 }, { -30817, 10, -4 }, { -21571, 10, -4 }, { -33903, 10, -4 }, { -28967, 10, -4 }, { -39771, 10, -4 }, { -7813, 10, -4 }, { -26515, 10, -4 }, { 1002, 10, -4 }, { -17701, 10, -4 }, { -3943, 10, -4 }, { 18799, 10, -4 }, { 33774, 10, -4 }, { 41457, 10, -4 }, { 40013, 10, -4 }, { 55378, 10, -4 }, { 53934, 10, -4 }, { 61616, 10, -4 }, { -40936, 10, -4 }, { -25536, 10, -4 }, { -37141, 10, -4 }, { -21584, 10, -4 }, { -43705, 10, -4 }, { -33836, 10, -4 }, { -4843, 10, -3 }, { -4158, 10, -4 }, { -21367, 10, -4 }, { 2878, 10, -4 }, { 15747, 10, -4 }, { 14764, 10, -4 }, { 36718, 10, -4 }, { 34143, 10, -4 }, { 61361, 10, -4 }, { 58793, 10, -4 }, { 72455, 10, -4 } }, y { { -21059, 10, -4 }, { 10502, 10, -4 }, { 18785, 10, -4 }, { -10629, 10, -4 }, { 7045, 10, -4 }, { -4695, 10, -4 }, { 26571, 10, -4 }, { 30269, 10, -4 }, { 5081, 10, -4 }, { -2401, 10, -4 }, { -17454, 10, -4 }, { -12864, 10, -4 }, { -27919, 10, -4 }, { -25623, 10, -4 }, { 2653, 10, -4 }, { 3157, 10, -4 }, { 636, 10, -4 }, { 6145, 10, -4 }, { 1102, 10, -4 }, { 6609, 10, -4 }, { 4088, 10, -4 }, { 33889, 10, -4 }, { 25343, 10, -4 }, { 33693, 10, -4 }, { 38333, 10, -4 }, { 14702, 10, -4 }, { 1161, 10, -4 }, { -141, 10, -3 }, { 7545, 10, -4 }, { -37928, 10, -4 }, { -33812, 10, -4 }, { 5687, 10, -4 }, { 9773, 10, -4 }, { -1727, 10, -4 }, { 8105, 10, -4 }, { -867, 10, -4 }, { 8928, 10, -4 }, { 4448, 10, -4 } }, z { { -1274, 10, -4 }, { -9937, 10, -4 }, { 7178, 10, -4 }, { -1203, 10, -4 }, { 4565, 10, -4 }, { 1535, 10, -4 }, { -12609, 10, -4 }, { 1235, 10, -4 }, { 16885, 10, -4 }, { 1525, 10, -4 }, { -1172, 10, -4 }, { -1192, 10, -4 }, { -3889, 10, -4 }, { -3899, 10, -4 }, { 1643, 10, -4 }, { 848, 10, -4 }, { 12213, 10, -4 }, { -11265, 10, -4 }, { 11467, 10, -4 }, { -12012, 10, -4 }, { -645, 10, -4 }, { -16652, 10, -4 }, { -1955, 10, -3 }, { 7697, 10, -4 }, { 753, 10, -4 }, { 20416, 10, -4 }, { 25244, 10, -4 }, { 15691, 10, -4 }, { 366, 10, -3 }, { -6021, 10, -4 }, { -6021, 10, -4 }, { 11747, 10, -4 }, { -568, 10, -3 }, { 21704, 10, -4 }, { -20199, 10, -4 }, { 20315, 10, -4 }, { -21444, 10, -4 }, { -1228, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0426D0CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765764, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "10411042 1 17907014333300806631", "10498660 4 18412260623156590977", "105312 117 18339638945288601268", "10615611 76 17604733125973613540", "10670039 82 18409459098200100100", "10937287 8 17694508048608231673", "11552529 35 16734407095041741250", "12107183 9 17900527983505851330", "12166972 35 17678454380051904231", "12236239 1 18040149643763207106", "12390115 104 18130239163834684561", "12403259 415 17917708045815335544", "12596602 18 17022908973029378368", "12788726 201 18261100928891615587", "14142880 1 18114176407249677045", "14251751 93 18408603651724574641", "14251758 9 18337388224355790634", "14251764 30 13756917474069185485", "14251764 75 17696198006696866489", "14294032 229 18410859820417337885", "14508225 48 17911504708755093095", "14767858 380 18268125640510112957", "15021287 119 17603303744283958668", "15042514 8 18053383481247732815", "15183329 4 18340212904166368230", "15880784 105 14851893594235294040", "17492 54 18265026104420213941", "17818456 19 18193827151353376714", "17844677 252 18339083791455124424", "17980427 23 17531256032723179773", "19489759 90 18272085019903403790", "20645477 56 18343588446932273802", "20645477 70 16200164175241560302", "21033650 10 18264514857024554100", "21065201 7 18272933869140720978", "21279426 13 18200882760624775214", "21315764 268 18271517719422561488", "21756936 100 17131281164522004403", "2297311 6 18271254931247220798", "23402539 116 18201151178515900991", "23557571 272 17987815101519372678", "23559900 14 18060430097409949094", "283562 15 18411980274237161787", "2838139 119 17168968025097039821", "3268164 11 18131063874495851143", "341906 21 18411411813634445320", "350125 39 18411702127469234697", "4015057 19 16199858562237507186", "4214541 1 18412826915074350194", "469060 322 18337408135628925315", "5104073 3 18342178843335799586", "5385378 56 18198634237005908459", "559249 180 18410006616521285826", "59755656 215 18202004343424918447", "59755656 520 17774735173043203339", "6327066 14 18189609454487724565", "9862522 239 18336539434941995981", "9981440 41 18263078838777523619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43022, 10, -2 }, { 1298, 10, -2 }, { 29, 10, -1 }, { 12, 10, -1 }, { 1964, 10, -2 }, { 2, 10, -1 }, { 13, 10, -2 }, { 335, 10, -2 }, { 5, 10, -2 }, { -513, 10, -2 }, { -64, 10, -2 }, { 15, 10, -2 }, { 4, 10, -1 }, { -17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 895276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 67, 16, 88, 61, 87, 34, 46, 45, 66, 53, 30, 63, 24, 76, 64, 35, 50, 57, 29, 75, 22, 38, 72, 40, 79, 31, 58, 41, 18, 42, 59, 54, 77, 15, 52, 19, 73, 43, 82, 55, 23, 47, 48, 74, 32, 6, 39, 62, 3, 51, 20, 81, 70, 86, 7, 69, 44, 68, 71, 14, 5, 13, 83, 33, 60, 56, 2, 11, 37, 89, 49, 85, 27, 36, 8, 17, 10, 28, 84, 80, 12, 26, 9, 65, 4, 25, 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 { "28", "1 -0.11", "10 -0.15", "11 0.11", "12 0.08", "13 -0.15", "14 -0.15", "15 0.42", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.46", "20 -0.15", "21 -0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 0.65", "6 -0.14", "7 0.23", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 2 3 5 7 8 rings", "6 16 17 18 19 20 21 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 } } }