PC-Compounds ::= { { id { id cid 53997386 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 5, 6, 16, 7, 8, 17, 9, 10, 18, 19, 20, 21, 22, 23, 24, 25, 26, 12, 27, 13, 28, 12, 13, 14, 29, 30, 15, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 16, 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 }, conformers { { x { { 5143, 10, -3 }, { 32153, 10, -4 }, { -26768, 10, -4 }, { -32378, 10, -4 }, { -11595, 10, -4 }, { -33004, 10, -4 }, { -47674, 10, -4 }, { -26493, 10, -4 }, { -3863, 10, -4 }, { -5433, 10, -4 }, { 16192, 10, -4 }, { 1003, 10, -3 }, { 846, 10, -3 }, { 31049, 10, -4 }, { 37894, 10, -4 }, { -29483, 10, -4 }, { -29687, 10, -4 }, { -32078, 10, -4 }, { -2818, 10, -3 }, { -4364, 10, -3 }, { -52389, 10, -4 }, { -5132, 10, -3 }, { -51138, 10, -4 }, { -30792, 10, -4 }, { -15656, 10, -4 }, { -2857, 10, -3 }, { -8514, 10, -4 }, { -11268, 10, -4 }, { 15943, 10, -4 }, { 13142, 10, -4 }, { 3388, 10, -3 }, { 34994, 10, -4 }, { 55855, 10, -4 } }, y { { -4523, 10, -4 }, { -16499, 10, -4 }, { 4404, 10, -4 }, { -8752, 10, -4 }, { 5328, 10, -4 }, { 17036, 10, -4 }, { -9497, 10, -4 }, { -21156, 10, -4 }, { 6044, 10, -4 }, { 5426, 10, -4 }, { 696, 10, -3 }, { 686, 10, -3 }, { 6242, 10, -4 }, { 7826, 10, -4 }, { -57, 10, -2 }, { 4448, 10, -4 }, { -9268, 10, -4 }, { 17145, 10, -4 }, { 26092, 10, -4 }, { 17787, 10, -4 }, { -1771, 10, -4 }, { -19153, 10, -4 }, { -8284, 10, -4 }, { -30324, 10, -4 }, { -21789, 10, -4 }, { -21068, 10, -4 }, { 5962, 10, -4 }, { 4885, 10, -4 }, { 7389, 10, -4 }, { 6292, 10, -4 }, { 13143, 10, -4 }, { 136, 10, -2 }, { -13278, 10, -4 } }, z { { 1379, 10, -4 }, { 743, 10, -4 }, { -2964, 10, -4 }, { 3226, 10, -4 }, { -1949, 10, -4 }, { 3167, 10, -4 }, { 2379, 10, -4 }, { -3658, 10, -4 }, { -13538, 10, -4 }, { 10565, 10, -4 }, { -97, 10, -4 }, { -12611, 10, -4 }, { 11491, 10, -4 }, { 888, 10, -4 }, { 979, 10, -4 }, { -13617, 10, -4 }, { 13853, 10, -4 }, { 14082, 10, -4 }, { -693, 10, -4 }, { 693, 10, -4 }, { 8529, 10, -4 }, { 6053, 10, -4 }, { -7939, 10, -4 }, { 524, 10, -4 }, { -2275, 10, -4 }, { -14413, 10, -4 }, { -23358, 10, -4 }, { 19713, 10, -4 }, { -21714, 10, -4 }, { 21299, 10, -4 }, { 10052, 10, -4 }, { -7562, 10, -4 }, { 1446, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0337EF4A00000001" }, { 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 { 318543, 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 { 30505, 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 { "10465860 250 17988924470192090441", "106641 1 15769202968281985434", "11206711 2 15502643884709035805", "11769659 78 18409726283240530046", "124424 183 17775279448289034225", "12500047 106 18340481171485562677", "12507560 40 18201712981264563824", "12633257 1 17274555342161934219", "12670546 177 15213310771499168858", "13167823 11 18408604764353303714", "13288520 33 18335422361113870534", "13581323 91 18411419539979865365", "13583140 156 17988911267373068568", "13675066 3 17632571635291735004", "13705890 14 18333730234620931552", "13760787 19 18413113865865487460", "14178342 30 14620796041555253973", "14289901 80 18340205314067788072", "14350558 41 18410299124603873934", "14911166 2 15574714715857300952", "14993402 34 16588021333544050401", "15653759 3 18131067160330520145", "17804303 29 18341897406912761501", "17834072 33 18335144228249736700", "17834072 8 17604137186935261703", "17834074 16 18411136926541688398", "18186145 218 15430038789715199332", "19026448 4 18411973667912568920", "19026448 5 18335990825953415308", "193927 3 17968955170294902331", "19422 9 18261116287298571885", "200 152 18408885135771261256", "20112054 13 14189584035160970243", "20279233 1 17418100918673723165", "20281475 54 18187926128028502126", "20671657 53 16660637483678491029", "22485316 2 18334572408993319272", "22713019 99 17240483628036160266", "22854114 59 13973972008061381315", "23402539 116 16877654635499508012", "23559900 14 18340197608859548728", "23598291 2 17822023007716935573", "26918003 58 18201996599772307242", "2748010 2 15359409534301678840", "3286 77 18335982055693435444", "4028521 119 10447658971909099875", "4047638 21 9799421034959650108", "42 15 18412266142421408603", "449060 23 17676485029792541244", "568465 68 16558196032784910439", "58051976 100 18334859402918680885", "633830 44 16298391240440911404", "7364860 26 18043537320218516916", "76465 3 17916575587599394655", "83771 10 18187081750126771692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 853, 10, -2 }, { 161, 10, -2 }, { 105, 10, -2 }, { 309, 10, -2 }, { 53, 10, -2 }, { 13, 10, -2 }, { 324, 10, -2 }, { -91, 10, -2 }, { -99, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { -23, 10, -2 }, { -17, 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 { 601513, 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 { 1748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 41, 33, 32, 11, 10, 42, 40, 13, 46, 25, 35, 17, 43, 3, 39, 26, 31, 27, 34, 9, 19, 21, 16, 38, 20, 28, 37, 30, 12, 15, 22, 6, 18, 14, 36, 7, 24, 45, 23, 2, 5, 8, 4, 44 } } } } }, 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 { "16", "1 -0.65", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.2", "15 0.66", "2 -0.57", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "33 0.5", "5 -0.14", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 6 hydrophobe", "3 1 2 15 anion", "3 4 7 8 hydrophobe", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }