PC-Compounds ::= { { id { id cid 56691984 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 9, 11, 19, 23, 7, 9, 10, 10, 11, 16, 12, 13, 9, 11, 14, 17, 24, 18, 25, 19, 26, 17, 18, 20, 27, 28, 29, 30, 31, 21, 32, 33, 34, 22, 35, 23, 36, 37 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 14, rtop 26, rbottom 19, parity opposite, 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 }, conformers { { x { { -18483, 10, -4 }, { -4742, 10, -4 }, { 28931, 10, -4 }, { 42583, 10, -4 }, { -10708, 10, -4 }, { 6644, 10, -4 }, { -24617, 10, -4 }, { 12564, 10, -4 }, { -1633, 10, -4 }, { -7257, 10, -4 }, { 17014, 10, -4 }, { -29567, 10, -4 }, { -33085, 10, -4 }, { 21909, 10, -4 }, { -51457, 10, -4 }, { 11017, 10, -4 }, { -42987, 10, -4 }, { -46505, 10, -4 }, { 36445, 10, -4 }, { -65809, 10, -4 }, { 45647, 10, -4 }, { 58248, 10, -4 }, { 55847, 10, -4 }, { -23144, 10, -4 }, { -29363, 10, -4 }, { 19039, 10, -4 }, { 4552, 10, -4 }, { 21303, 10, -4 }, { 10405, 10, -4 }, { -46739, 10, -4 }, { -52994, 10, -4 }, { -67125, 10, -4 }, { -69725, 10, -4 }, { -71776, 10, -4 }, { 43606, 10, -4 }, { 67874, 10, -4 }, { 6216, 10, -3 } }, y { { 29296, 10, -4 }, { -1936, 10, -3 }, { 1331, 10, -3 }, { -3794, 10, -4 }, { 3205, 10, -4 }, { 20014, 10, -4 }, { -731, 10, -4 }, { -3475, 10, -4 }, { -7523, 10, -4 }, { 17127, 10, -4 }, { 10568, 10, -4 }, { -9478, 10, -4 }, { 4222, 10, -4 }, { -13088, 10, -4 }, { -8317, 10, -4 }, { 34045, 10, -4 }, { -1327, 10, -3 }, { 428, 10, -4 }, { -10909, 10, -4 }, { -12371, 10, -4 }, { -15402, 10, -4 }, { -10752, 10, -4 }, { -3745, 10, -4 }, { -13325, 10, -4 }, { 10819, 10, -4 }, { -23575, 10, -4 }, { 39558, 10, -4 }, { 35007, 10, -4 }, { 38518, 10, -4 }, { -20051, 10, -4 }, { 4319, 10, -4 }, { -2249, 10, -3 }, { -12421, 10, -4 }, { -5433, 10, -4 }, { -21292, 10, -4 }, { -12307, 10, -4 }, { 1585, 10, -4 } }, z { { 5823, 10, -4 }, { -2121, 10, -4 }, { -2996, 10, -4 }, { 9915, 10, -4 }, { 44, 10, -3 }, { -568, 10, -4 }, { 193, 10, -4 }, { -719, 10, -4 }, { -763, 10, -4 }, { 1564, 10, -4 }, { -1624, 10, -4 }, { 9865, 10, -4 }, { -9723, 10, -4 }, { -52, 10, -4 }, { -292, 10, -4 }, { -1404, 10, -4 }, { 9623, 10, -4 }, { -9966, 10, -4 }, { 96, 10, -4 }, { -542, 10, -4 }, { -9089, 10, -4 }, { -4627, 10, -4 }, { 6967, 10, -4 }, { 17747, 10, -4 }, { -17521, 10, -4 }, { 104, 10, -4 }, { -8299, 10, -4 }, { -4984, 10, -4 }, { 8569, 10, -4 }, { 17242, 10, -4 }, { -17767, 10, -4 }, { 3439, 10, -4 }, { -10771, 10, -4 }, { 5463, 10, -4 }, { -17922, 10, -4 }, { -9278, 10, -4 }, { 13925, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03610D1000000003" }, { 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 { 947525, 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 { 35539, 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 { "10 15 18339067286233111368", "10366900 7 17603865611536434347", "10411042 1 18411421695805709908", "10670039 82 18264506005381807206", "1100329 8 18337952414689883211", "11265709 11 18411983554911427561", "11796584 16 16950284013627234283", "12166972 35 17967818266518206869", "12236239 1 17489588983063588815", "12516196 113 18412261739911222586", "12788726 201 18261669260100734096", "13140716 1 18268709600615532842", "13533116 47 18059573637264223904", "13685833 64 18408888455823497403", "13782708 43 17968659445096985459", "13862211 1 18410571777707592234", "14840074 17 17846495937300867286", "15196674 1 18410576184217352973", "15927050 60 17764872794355290116", "17357779 13 18341038636449327093", "17492 89 18121779422851020370", "1813 80 18131084713624482348", "18222031 100 18412824685786058426", "19141452 34 17917988407926661254", "193927 3 18411710867505953998", "19489759 90 17530963562208281783", "200 152 18343016679706301799", "20028762 73 18201998880300806527", "20645477 70 18336826484754634077", "21029758 11 18412260623267380312", "21033648 29 17702927167717350722", "21033650 10 16517665624908920678", "21236236 1 18270120097781963769", "21267235 1 18411706477944161830", "21279426 13 18335696122931159285", "21641784 216 18042141894224060724", "21682296 61 18271534087063313854", "221357 26 18334571357005991341", "221490 88 18190467249545118219", "22182313 1 18265871653846416820", "2297311 6 18340778052757877702", "23175994 123 18409450293359075581", "23402539 116 18343015558398045447", "23536379 177 15647050447714245874", "23557571 272 18129385912783734292", "23559900 14 17677051368870667887", "23569914 152 16759990140385583535", "25147074 1 18339663177473570529", "283562 15 18339362942063023107", "3004659 81 18040998453469800500", "3009799 131 18336255778422657133", "314173 85 18341618092093610800", "329604 57 18333455339476122380", "335352 9 18409729543975354357", "3411729 13 18044370759265994128", "350125 39 18412266120720368504", "465052 167 18341338885044684119", "5104073 3 18127687137539087962", "59755656 215 18335420140901375143", "7495541 125 18186806923569732471", "8863177 126 17823995634894030811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44961, 10, -2 }, { 1296, 10, -2 }, { 267, 10, -2 }, { 91, 10, -2 }, { 12, 10, -2 }, { 286, 10, -2 }, { 2, 10, -2 }, { -847, 10, -2 }, { -31, 10, -2 }, { 2, 10, -2 }, { 12, 10, -2 }, { -22, 10, -2 }, { -1, 10, -1 }, { 42, 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 { 970139, 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 { 2499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 1, 2, 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 { "31", "1 -0.38", "10 0.5", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.11", "15 -0.14", "16 0.3", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.28", "5 -0.24", "6 -0.42", "7 0.12", "8 0.03", "9 0.62" } }, { 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 { 24, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 4 19 21 22 23 rings", "6 5 6 8 9 10 11 rings", "6 7 12 13 15 17 18 rings" } } }, count { heavy-atom 23, 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 1 } } }