PC-Compounds ::= { { id { id cid 46498902 }, 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 }, element { 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 8, 10, 5, 11, 22, 9, 31, 32, 8, 9, 7, 8, 12, 10, 13, 10, 16, 17, 14, 23, 15, 24, 15, 25, 28, 19, 26, 20, 27, 19, 20, 21, 29, 30, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35 }, conformers { { x { { -8757, 10, -4 }, { -20754, 10, -4 }, { 10906, 10, -4 }, { 4399, 10, -4 }, { -1306, 10, -4 }, { -24902, 10, -4 }, { -28031, 10, -4 }, { -11461, 10, -4 }, { -4333, 10, -4 }, { -17942, 10, -4 }, { 23311, 10, -4 }, { -34589, 10, -4 }, { -40861, 10, -4 }, { -47359, 10, -4 }, { -50491, 10, -4 }, { 3495, 10, -3 }, { 24055, 10, -4 }, { 48078, 10, -4 }, { 47333, 10, -4 }, { 36439, 10, -4 }, { 61317, 10, -4 }, { 10645, 10, -4 }, { -32393, 10, -4 }, { -43553, 10, -4 }, { -5486, 10, -3 }, { 34488, 10, -4 }, { 15154, 10, -4 }, { -60435, 10, -4 }, { 56332, 10, -4 }, { 36896, 10, -4 }, { 13766, 10, -4 }, { 1353, 10, -4 }, { 6834, 10, -3 }, { 60384, 10, -4 }, { 65571, 10, -4 } }, y { { -23605, 10, -4 }, { 28034, 10, -4 }, { -5795, 10, -4 }, { 22234, 10, -4 }, { -1102, 10, -4 }, { -7665, 10, -4 }, { 5797, 10, -4 }, { -11723, 10, -4 }, { 11925, 10, -4 }, { 16173, 10, -4 }, { -4045, 10, -4 }, { -17448, 10, -4 }, { 9532, 10, -4 }, { -13703, 10, -4 }, { -229, 10, -4 }, { -3725, 10, -4 }, { -2614, 10, -4 }, { -543, 10, -4 }, { -1972, 10, -4 }, { -862, 10, -4 }, { 1336, 10, -4 }, { -13297, 10, -4 }, { -28026, 10, -4 }, { 19977, 10, -4 }, { -21299, 10, -4 }, { -4824, 10, -4 }, { -2928, 10, -4 }, { 2683, 10, -4 }, { -1755, 10, -4 }, { 205, 10, -4 }, { 20354, 10, -4 }, { 31794, 10, -4 }, { 6514, 10, -4 }, { 7419, 10, -4 }, { -8376, 10, -4 } }, z { { 606, 10, -3 }, { -139, 10, -4 }, { 11308, 10, -4 }, { 7929, 10, -4 }, { 7274, 10, -4 }, { 208, 10, -4 }, { -1405, 10, -4 }, { 462, 10, -3 }, { 5709, 10, -4 }, { 1273, 10, -4 }, { 5126, 10, -4 }, { -2378, 10, -4 }, { -5607, 10, -4 }, { -6562, 10, -4 }, { -8175, 10, -4 }, { 12808, 10, -4 }, { -8729, 10, -4 }, { -7223, 10, -4 }, { 6633, 10, -4 }, { -14903, 10, -4 }, { -13828, 10, -4 }, { 18147, 10, -4 }, { -1195, 10, -4 }, { -6941, 10, -4 }, { -8562, 10, -4 }, { 23612, 10, -4 }, { -14961, 10, -4 }, { -11433, 10, -4 }, { 12723, 10, -4 }, { -25709, 10, -4 }, { 11255, 10, -4 }, { 657, 10, -3 }, { -7206, 10, -4 }, { -22888, 10, -4 }, { -16544, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5845600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 795052, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45694, 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 { "10366900 7 17989213638003867114", "10498660 4 18409726235916677557", "11089746 13 17675928712149599764", "12119455 92 14201113505188723747", "12236239 1 17749105578316306002", "12251169 10 9943804491045849203", "12390115 104 17986397681435905665", "12403814 3 17240759550189869445", "12670546 177 18409732871857668484", "12788726 201 18411137991709363569", "13544653 18 16773799207487189547", "14341114 176 8790887368102443822", "14386348 63 17704072897599085110", "14420673 8 9870935449591874220", "14790565 3 17622729717934366425", "15295992 7 13045953446806061158", "15961568 22 18266450087690125616", "16752209 62 18408879616263597419", "16945 1 18339062801976121401", "17870717 6 18273221888919330959", "1813 80 14333138493961254664", "19141452 34 17346031281684894407", "19489759 90 18411139121765491726", "200 152 17967532376151357654", "20300324 65 18410014325153651549", "20374829 77 18343295990014220607", "20511986 3 17749656476997559636", "20871999 31 18341618092035835240", "21033650 10 18192171312432726276", "21267235 1 18340768243538012951", "21637258 2 15554437488306076879", "2297311 6 18272376377351754461", "23175994 123 17060335249638202817", "23379529 103 17554877047192502903", "23402539 116 18410005537708631926", "23557571 272 18059579053186328760", "23559900 14 18341891939562260320", "2748010 2 18193820756199950073", "2838139 119 15792833548111956287", "3268164 11 18411975841033898869", "335352 9 18411411831410166855", "465052 167 12535339151581615165", "474 4 16732708259540554250", "9709674 26 18124587845739981003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 1162, 10, -2 }, { 191, 10, -2 }, { 12, 10, -1 }, { 777, 10, -2 }, { 69, 10, -2 }, { -13, 10, -2 }, { -161, 10, -2 }, { -498, 10, -2 }, { -223, 10, -2 }, { 28, 10, -2 }, { 13, 10, -1 }, { -8, 10, -2 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 910182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 2, 7, 4, 6, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.47", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.4", "32 0.4", "4 -0.9", "5 0.11", "6 0.09", "7 0.09", "8 0.47", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 11 16 17 18 19 20 rings", "6 5 6 7 8 9 10 rings", "6 6 7 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 23 } } }