PC-Compounds ::= { { id { id cid 24050366 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 15, 10, 15, 29, 6, 11, 5, 6, 21, 22, 8, 9, 15, 12, 13, 14, 13, 23, 14, 24, 11, 16, 17, 18, 25, 26, 27, 28, 19, 30, 20, 31, 32, 33, 34, 20, 35, 36 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 36 }, conformers { { x { { 4553, 10, -4 }, { 22637, 10, -4 }, { 13612, 10, -4 }, { -5303, 10, -4 }, { -17493, 10, -4 }, { 7066, 10, -4 }, { -40178, 10, -4 }, { -21858, 10, -4 }, { -24471, 10, -4 }, { 29754, 10, -4 }, { 25141, 10, -4 }, { -52308, 10, -4 }, { -332, 10, -2 }, { -35814, 10, -4 }, { 11274, 10, -4 }, { 41249, 10, -4 }, { 32266, 10, -4 }, { -48957, 10, -4 }, { 48256, 10, -4 }, { 43774, 10, -4 }, { -6256, 10, -4 }, { -4265, 10, -4 }, { -16499, 10, -4 }, { -21284, 10, -4 }, { -57538, 10, -4 }, { -59428, 10, -4 }, { -36486, 10, -4 }, { -41167, 10, -4 }, { 26004, 10, -4 }, { 44805, 10, -4 }, { 28895, 10, -4 }, { -44115, 10, -4 }, { -58088, 10, -4 }, { -42201, 10, -4 }, { 57208, 10, -4 }, { 4924, 10, -3 } }, y { { -26977, 10, -4 }, { -128, 10, -2 }, { 497, 10, -4 }, { -14449, 10, -4 }, { -7633, 10, -4 }, { -9735, 10, -4 }, { 5059, 10, -4 }, { 4371, 10, -4 }, { -13291, 10, -4 }, { -1761, 10, -4 }, { 4743, 10, -4 }, { 11841, 10, -4 }, { 10716, 10, -4 }, { -6945, 10, -4 }, { -17418, 10, -4 }, { 2578, 10, -4 }, { 15777, 10, -4 }, { 2166, 10, -3 }, { 13586, 10, -4 }, { 2018, 10, -3 }, { -25342, 10, -4 }, { -12272, 10, -4 }, { 8893, 10, -4 }, { -22683, 10, -4 }, { 17151, 10, -4 }, { 4368, 10, -4 }, { 20074, 10, -4 }, { -11458, 10, -4 }, { -1752, 10, -3 }, { -2508, 10, -4 }, { 21022, 10, -4 }, { 16578, 10, -4 }, { 26423, 10, -4 }, { 29528, 10, -4 }, { 17031, 10, -4 }, { 2876, 10, -3 } }, z { { 8523, 10, -4 }, { 11154, 10, -4 }, { -11898, 10, -4 }, { -14499, 10, -4 }, { -906, 10, -3 }, { -7396, 10, -4 }, { 1067, 10, -4 }, { -14667, 10, -4 }, { 1612, 10, -4 }, { 6346, 10, -4 }, { -5124, 10, -4 }, { 6483, 10, -4 }, { -9605, 10, -4 }, { 6674, 10, -4 }, { 4928, 10, -4 }, { 1298, 10, -3 }, { -9928, 10, -4 }, { 17679, 10, -4 }, { 8086, 10, -4 }, { -3353, 10, -4 }, { -13808, 10, -4 }, { -25207, 10, -4 }, { -22971, 10, -4 }, { 6035, 10, -4 }, { -157, 10, -3 }, { 10206, 10, -4 }, { -14047, 10, -4 }, { 14987, 10, -4 }, { 19494, 10, -4 }, { 21899, 10, -4 }, { -18836, 10, -4 }, { 26086, 10, -4 }, { 21384, 10, -4 }, { 14156, 10, -4 }, { 13181, 10, -4 }, { -716, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "016EFABE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 513797, 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 { 35551, 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 { "10042902 136 12107793990459421456", "10498660 4 16630524012373144305", "11046707 91 11530753804012157375", "11796584 16 11674867897129893649", "12363563 72 12612753506013951223", "12390115 104 18263656215330776636", "12633257 1 17313388958498014289", "12670546 177 13183026236904183392", "12788726 201 17983275312567112503", "12892183 10 16588013598323884932", "13544653 18 10809338940798685982", "13583140 156 15503471873221318774", "1420 369 12468359054943713225", "14251751 18 11530770340211591297", "14251764 38 17906731402435625717", "14341114 176 17676203550811026456", "14341114 328 18261115200856449201", "14848178 5 12107791839002572369", "15163728 17 16414372061304718945", "15188451 53 14707214357417264289", "15209294 21 18335418010306770534", "15210252 30 16845575309484882080", "15238133 3 17916865712075555321", "15342168 16 18201158754959017045", "15342816 4 8502381048548727840", "15475509 8 18336841818890642356", "1798214 20 10231761093281867276", "18769570 83 17988633147488620184", "193927 3 10881679070422391384", "19784866 240 11602542018376630197", "19862831 5 13398636077680796022", "20626108 58 8430314610740594591", "20739085 24 17676202464564161156", "20775438 99 8931855672021601601", "21065199 12 17603579686746530525", "21503847 285 18341902831277231822", "21731228 192 18187361060234736882", "21756936 100 18265333000933887284", "21864079 5 17703783743294897193", "221357 26 12175622871851848459", "22646028 28 10665224834869835605", "23379529 103 8862356748820576161", "23559900 14 17532386261841343223", "270888 7 17988645160232734281", "2838139 119 16915078859041113032", "3472631 163 17561078116436373621", "351380 3 8142085377309068649", "38570 142 17679045904813617012", "4028521 119 16343705434794667441", "4280585 95 10732000379887435620", "44062 13 8142087538194252337", "463206 1 7925620086674775401", "474 4 18408884040079808003", "5104073 3 18260545640763730834", "57724786 102 18272092634569176785", "633830 44 18413388743867461774", "7226269 152 18272079548627142448", "76465 3 11386375863312968657", "7808743 9 17988922292796639065", "7970288 3 11818989673427905273", "960060 61 11167939164728876400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39576, 10, -2 }, { 1088, 10, -2 }, { 226, 10, -2 }, { 151, 10, -2 }, { 265, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { -867, 10, -2 }, { 365, 10, -2 }, { 17, 10, -2 }, { 54, 10, -2 }, { 26, 10, -2 }, { -14, 10, -2 }, { -129, 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 { 861699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 11, 10, 9, 19, 22, 13, 21, 17, 20, 15, 8, 3, 18, 6, 7, 12, 14, 1, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.12", "11 0.18", "12 0.14", "13 -0.15", "14 -0.15", "15 0.63", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "23 0.15", "24 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.63", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 0.2", "5 -0.14", "6 0.39", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "6 10 11 16 17 19 20 rings", "6 2 3 6 10 11 15 rings", "6 5 7 8 9 13 14 rings" } } }, count { heavy-atom 20, 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 4 } } }