PC-Compounds ::= { { id { id cid 54683829 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { f, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 16, 42, 12, 21, 8, 10, 12, 7, 21, 43, 22, 9, 29, 30, 13, 14, 31, 11, 17, 16, 18, 15, 32, 33, 34, 35, 36, 37, 16, 21, 19, 38, 20, 39, 20, 40, 41, 23, 44, 24, 25, 26, 45, 27, 46, 28, 28, 47, 48 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 22, rtop 23, rbottom 44, parity same, type planar } }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -73823, 10, -4 }, { 6472, 10, -4 }, { 16198, 10, -4 }, { -6435, 10, -4 }, { 33479, 10, -4 }, { -12271, 10, -4 }, { -2551, 10, -3 }, { 43197, 10, -4 }, { 39186, 10, -4 }, { 37833, 10, -4 }, { 28566, 10, -4 }, { 20262, 10, -4 }, { 38082, 10, -4 }, { 4916, 10, -3 }, { 10509, 10, -4 }, { 14546, 10, -4 }, { 51195, 10, -4 }, { 32888, 10, -4 }, { 55309, 10, -4 }, { 46155, 10, -4 }, { -3562, 10, -4 }, { -32883, 10, -4 }, { -47545, 10, -4 }, { -5387, 10, -3 }, { -55101, 10, -4 }, { -6775, 10, -3 }, { -6898, 10, -3 }, { -75305, 10, -4 }, { 53569, 10, -4 }, { 43036, 10, -4 }, { 29484, 10, -4 }, { 30094, 10, -4 }, { 35772, 10, -4 }, { 47462, 10, -4 }, { 46063, 10, -4 }, { 49832, 10, -4 }, { 59175, 10, -4 }, { 59008, 10, -4 }, { 26, 10, -1 }, { 65651, 10, -4 }, { 49299, 10, -4 }, { -2505, 10, -4 }, { -9262, 10, -4 }, { -28521, 10, -4 }, { -48243, 10, -4 }, { -50312, 10, -4 }, { -74865, 10, -4 }, { -8611, 10, -3 } }, y { { 10209, 10, -4 }, { -24951, 10, -4 }, { 21615, 10, -4 }, { 6988, 10, -4 }, { 7238, 10, -4 }, { -2078, 10, -4 }, { 29, 10, -4 }, { 18135, 10, -4 }, { 28811, 10, -4 }, { -6104, 10, -4 }, { -16619, 10, -4 }, { 10213, 10, -4 }, { 22573, 10, -4 }, { 40416, 10, -4 }, { -117, 10, -3 }, { -13773, 10, -4 }, { -8986, 10, -4 }, { -29763, 10, -4 }, { -22062, 10, -4 }, { -32457, 10, -4 }, { 1739, 10, -4 }, { -387, 10, -3 }, { -2404, 10, -4 }, { 3319, 10, -4 }, { -6745, 10, -4 }, { 4702, 10, -4 }, { -5366, 10, -4 }, { 36, 10, -3 }, { 15264, 10, -4 }, { 22887, 10, -4 }, { 33245, 10, -4 }, { 15105, 10, -4 }, { 30228, 10, -4 }, { 17745, 10, -4 }, { 48072, 10, -4 }, { 45148, 10, -4 }, { 36985, 10, -4 }, { -1571, 10, -4 }, { -38168, 10, -4 }, { -24097, 10, -4 }, { -42655, 10, -4 }, { -22244, 10, -4 }, { -631, 10, -3 }, { -8495, 10, -4 }, { 6791, 10, -4 }, { -11224, 10, -4 }, { -8746, 10, -4 }, { 1439, 10, -4 } }, z { { 15023, 10, -4 }, { 5676, 10, -4 }, { 9282, 10, -4 }, { 21752, 10, -4 }, { 3599, 10, -4 }, { 1127, 10, -4 }, { 2984, 10, -4 }, { 2827, 10, -4 }, { -7413, 10, -4 }, { 922, 10, -4 }, { 1672, 10, -4 }, { 6926, 10, -4 }, { -2133, 10, -3 }, { -7672, 10, -4 }, { 7646, 10, -4 }, { 5192, 10, -4 }, { -2448, 10, -4 }, { -966, 10, -4 }, { -5031, 10, -4 }, { -4289, 10, -4 }, { 11067, 10, -4 }, { -6902, 10, -4 }, { -6752, 10, -4 }, { 4285, 10, -4 }, { -17645, 10, -4 }, { 443, 10, -3 }, { -17499, 10, -4 }, { -6463, 10, -4 }, { 137, 10, -3 }, { 12742, 10, -4 }, { -5027, 10, -4 }, { -21806, 10, -4 }, { -2882, 10, -3 }, { -24283, 10, -4 }, { -14865, 10, -4 }, { 2181, 10, -4 }, { -10482, 10, -4 }, { -3421, 10, -4 }, { -486, 10, -4 }, { -7651, 10, -4 }, { -6298, 10, -4 }, { 8216, 10, -4 }, { -7604, 10, -4 }, { -15955, 10, -4 }, { 12908, 10, -4 }, { -26313, 10, -4 }, { -25979, 10, -4 }, { -6349, 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 "034268B500000001" }, { 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 { 81959, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45701, 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 { "10299344 5 18060416898870141543", "10411042 1 18049159974392745330", "10675989 125 18339081609438385984", "10693767 8 18059583434760145654", "11578080 2 17750248065698342134", "11796584 16 16415476095010461055", "12166972 35 18341049610454602630", "12236239 1 17775563126784324027", "12730499 353 17894351064171618091", "12788726 201 17346611763325280297", "13533116 47 18343581841256793712", "13540713 4 17969521466196847578", "14068700 675 18128537073070353338", "14170010 4 18409727353457468130", "15081414 286 18114181973127152069", "15119646 104 18201718444362256656", "15183329 4 17418378008789595673", "15475509 35 13326588328114417764", "1577012 14 17917993889317403713", "15799311 1 17846222180982196247", "17844677 252 18335419015978107349", "17899979 129 18263654033736226324", "20157964 124 18408884066345646380", "20554085 129 17844235441096812368", "20612939 158 18411699889643385579", "221357 26 18337947900836925975", "23081809 10 17988922284791967893", "23522609 53 17916607409286676985", "23559900 14 18411132550044062178", "25147074 1 17988095395327511720", "255183 451 18056768620489616118", "29717793 49 17989208131159455030", "3004659 81 18201715128674397454", "34797466 226 18040991865406641557", "394071 54 17967531319927650253", "397830 11 17677343839301299419", "4073 2 18262518204022848027", "44317340 157 18334299790213098191", "46194498 28 18259981557271090204", "59682541 52 18410569578873708423", "6025842 7 18411136965860733708", "6327066 14 17973163122076303092", "70251023 43 18265053540096274442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5364, 10, -1 }, { 1926, 10, -2 }, { 346, 10, -2 }, { 145, 10, -2 }, { 407, 10, -1 }, { 112, 10, -2 }, { 19, 10, -2 }, { 144, 10, -2 }, { 548, 10, -2 }, { -1007, 10, -2 }, { 98, 10, -2 }, { 125, 10, -2 }, { 54, 10, -2 }, { -155, 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 { 1156597, 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 { 295, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 8, 36, 11, 27, 17, 32, 12, 22, 19, 24, 5, 23, 28, 37, 13, 29, 2, 35, 7, 4, 3, 34, 33, 30, 10, 16, 14, 15, 21, 18, 9, 20, 31, 25, 6 } } } } }, 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 { "36", "1 -0.19", "10 0.12", "11 0.03", "12 0.62", "15 0.03", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.62", "22 0.3", "23 0.09", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.45", "43 0.37", "44 0.06", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "6 -0.37", "7 -0.51", "8 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 { 6, 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 { "9", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 9 13 14 hydrophobe", "6 10 11 17 18 19 20 rings", "6 23 24 25 26 27 28 rings", "6 5 10 11 12 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }