PC-Compounds ::= { { id { id cid 53364501 }, 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 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 10, 11, 12, 14, 7, 15, 12, 8, 9, 12, 14, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 14, 15, 16, 17, 18, 28, 19, 29, 19, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 56191, 10, -4 }, { -53203, 10, -4 }, { -7498, 10, -4 }, { 25065, 10, -4 }, { -7762, 10, -4 }, { -27509, 10, -4 }, { 11378, 10, -4 }, { -3606, 10, -3 }, { -34662, 10, -4 }, { -45813, 10, -4 }, { -44515, 10, -4 }, { -13756, 10, -4 }, { 16213, 10, -4 }, { 6305, 10, -4 }, { 27923, 10, -4 }, { 16819, 10, -4 }, { 40532, 10, -4 }, { 29365, 10, -4 }, { 40988, 10, -4 }, { -41526, 10, -4 }, { -30091, 10, -4 }, { -27788, 10, -4 }, { -40026, 10, -4 }, { -40602, 10, -4 }, { -52959, 10, -4 }, { -50706, 10, -4 }, { -39307, 10, -4 }, { 7893, 10, -4 }, { 49411, 10, -4 }, { 29902, 10, -4 } }, y { { 18965, 10, -4 }, { 7078, 10, -4 }, { -10716, 10, -4 }, { -21933, 10, -4 }, { 4153, 10, -4 }, { -1068, 10, -4 }, { -23945, 10, -4 }, { 6519, 10, -4 }, { -8366, 10, -4 }, { 1514, 10, -3 }, { 875, 10, -4 }, { -1983, 10, -4 }, { -1925, 10, -4 }, { -11913, 10, -4 }, { -879, 10, -3 }, { 11867, 10, -4 }, { -2916, 10, -4 }, { 18117, 10, -4 }, { 10841, 10, -4 }, { -854, 10, -4 }, { 12675, 10, -4 }, { -12778, 10, -4 }, { -1651, 10, -3 }, { 23064, 10, -4 }, { 19908, 10, -4 }, { -4845, 10, -4 }, { 8644, 10, -4 }, { 17641, 10, -4 }, { -8745, 10, -4 }, { 28813, 10, -4 } }, z { { 117, 10, -3 }, { 4775, 10, -4 }, { 3462, 10, -4 }, { -2598, 10, -4 }, { -14295, 10, -4 }, { -3238, 10, -4 }, { -1293, 10, -4 }, { -12336, 10, -4 }, { 7259, 10, -4 }, { -4448, 10, -4 }, { 14296, 10, -4 }, { -5475, 10, -4 }, { 2185, 10, -4 }, { 1551, 10, -4 }, { -517, 10, -4 }, { 4664, 10, -4 }, { -97, 10, -3 }, { 4287, 10, -4 }, { 1521, 10, -4 }, { -18332, 10, -4 }, { -1913, 10, -3 }, { 14521, 10, -4 }, { 2252, 10, -4 }, { 1056, 10, -4 }, { -11229, 10, -4 }, { 21277, 10, -4 }, { 2002, 10, -3 }, { 6861, 10, -4 }, { -3133, 10, -4 }, { 621, 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 "032E471500000001" }, { 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 { 391133, 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 { 25471, 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 17836086667986175550", "11089746 13 16988837294123504232", "11132069 177 17603587417851278207", "11370993 144 18264216812000757385", "11471102 20 18341890775525525958", "12236239 1 17418095407792721939", "12403259 415 18113897135290424188", "12507560 40 18334297535597698405", "12730499 353 18409737252640043986", "13675066 3 18113624460881089799", "14341114 176 18335428949884047897", "15081414 286 18341620317304109492", "15196674 1 18410290332937635726", "15219456 202 18333731299503899543", "15375358 24 18186518787394001883", "1601671 61 18335138726402093500", "17834072 33 18202277022661579919", "17870717 6 12823301208463236657", "1813 80 17199964241226366606", "18186145 218 18272653458613987398", "19784866 170 18259984881222537324", "19784866 34 18272082846823798208", "20612939 158 18272090461647962990", "20645477 70 18271520888549393287", "20871999 31 13398643765751507114", "21033648 29 18262225656472728849", "21065199 12 18260834769978570435", "22854114 59 18335140903617651001", "231179 274 18342739615407783628", "23402539 116 18131346462270095724", "23402655 69 18131348635386176620", "23557571 272 17023466335166836367", "23559900 14 17096651993775643119", "25 1 18341890822891543978", "2916195 48 18129373977117475008", "293599 30 18340206397079904840", "3545911 37 18411421717623216985", "449060 50 18408887326162351647", "474 4 18341330084440280264", "5104073 3 18113901503409386177", "602551 16 16660655088817821051", "633830 44 17774171106298129695", "6442390 28 18113904887511857738", "76465 3 10015321108726679612", "8272917 22 18059016073115434695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35944, 10, -2 }, { 1145, 10, -2 }, { 199, 10, -2 }, { 99, 10, -2 }, { 351, 10, -2 }, { 47, 10, -2 }, { -3, 10, -2 }, { -631, 10, -2 }, { 138, 10, -2 }, { -174, 10, -2 }, { -3, 10, -2 }, { 107, 10, -2 }, { -14, 10, -2 }, { 71, 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 { 766686, 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 { 2002, 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 { 1, 15, 19, 50, 3, 23, 27, 2, 20, 8, 44, 34, 49, 37, 31, 16, 48, 28, 41, 38, 42, 10, 21, 9, 30, 35, 39, 47, 29, 45, 13, 6, 22, 32, 40, 24, 46, 12, 18, 5, 33, 7, 11, 36, 26, 14, 43, 25, 17, 4 } } } } }, 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 { "21", "1 -0.18", "10 0.28", "11 0.28", "12 0.78", "14 0.35", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.56", "28 0.15", "29 0.15", "3 -0.21", "30 0.15", "4 -0.02", "5 -0.57", "6 -0.66", "7 -0.41", "8 0.3", "9 0.3" } }, { 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 { 42, 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 { "5", "1 2 acceptor", "1 5 acceptor", "5 4 7 13 14 15 rings", "6 13 15 16 17 18 19 rings", "6 2 6 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 } } }