PC-Compounds ::= { { id { id cid 43327994 }, 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 { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21 }, aid2 { 12, 14, 15, 31, 15, 17, 21, 16, 14, 16, 30, 8, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 13, 12, 28, 29, 14, 15, 17, 18, 19, 20, 21, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, 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, 36 }, conformers { { x { { -10019, 10, -4 }, { -2779, 10, -4 }, { -21942, 10, -4 }, { 34067, 10, -4 }, { 17904, 10, -4 }, { 8426, 10, -4 }, { -52852, 10, -4 }, { -41897, 10, -4 }, { -50866, 10, -4 }, { -2828, 10, -3 }, { -37458, 10, -4 }, { -26453, 10, -4 }, { -1579, 10, -3 }, { -5064, 10, -4 }, { -14152, 10, -4 }, { 19059, 10, -4 }, { 32803, 10, -4 }, { 45175, 10, -4 }, { 5465, 10, -3 }, { 48077, 10, -4 }, { 47391, 10, -4 }, { -52737, 10, -4 }, { -62676, 10, -4 }, { -4239, 10, -3 }, { -43814, 10, -4 }, { -5126, 10, -3 }, { -59066, 10, -4 }, { -35354, 10, -4 }, { -38193, 10, -4 }, { 11087, 10, -4 }, { -184, 10, -3 }, { 65427, 10, -4 }, { 43935, 10, -4 }, { 43788, 10, -4 }, { 58863, 10, -4 }, { 50067, 10, -4 } }, y { { -16715, 10, -4 }, { 26845, 10, -4 }, { 30773, 10, -4 }, { 11802, 10, -4 }, { -19593, 10, -4 }, { 1994, 10, -4 }, { -2386, 10, -4 }, { 764, 10, -3 }, { -15959, 10, -4 }, { 1425, 10, -4 }, { -22411, 10, -4 }, { -12274, 10, -4 }, { 8331, 10, -4 }, { -324, 10, -4 }, { 22653, 10, -4 }, { -7384, 10, -4 }, { -1727, 10, -4 }, { -7736, 10, -4 }, { 2776, 10, -4 }, { -22194, 10, -4 }, { 14461, 10, -4 }, { -3854, 10, -4 }, { 173, 10, -3 }, { 16281, 10, -4 }, { 11255, 10, -4 }, { -14523, 10, -4 }, { -22737, 10, -4 }, { -30752, 10, -4 }, { -265, 10, -2 }, { 11814, 10, -4 }, { 36606, 10, -4 }, { 1988, 10, -4 }, { -26964, 10, -4 }, { -2704, 10, -3 }, { -24085, 10, -4 }, { 24926, 10, -4 } }, z { { 408, 10, -4 }, { 5993, 10, -4 }, { -5582, 10, -4 }, { -202, 10, -4 }, { -16, 10, -4 }, { 202, 10, -4 }, { 3598, 10, -4 }, { -358, 10, -4 }, { -331, 10, -3 }, { 2, 10, -3 }, { 537, 10, -4 }, { 194, 10, -4 }, { -19, 10, -4 }, { 183, 10, -4 }, { -309, 10, -4 }, { 105, 10, -4 }, { -122, 10, -4 }, { -262, 10, -4 }, { -44, 10, -3 }, { -223, 10, -4 }, { -396, 10, -4 }, { 14475, 10, -4 }, { 1023, 10, -4 }, { 6363, 10, -4 }, { -10538, 10, -4 }, { -14186, 10, -4 }, { -684, 10, -4 }, { -6253, 10, -4 }, { 1069, 10, -3 }, { 138, 10, -4 }, { 5684, 10, -4 }, { -581, 10, -4 }, { 8719, 10, -4 }, { -9055, 10, -4 }, { -304, 10, -4 }, { -479, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029521FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 355019, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45786, 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 { "10090160 65 18113897195167122142", "10670039 82 18261971691077788244", "10906281 52 18267043767806534015", "11045515 52 18113615698942714717", "12107183 9 17686896116834207498", "12166972 35 17821450179422973676", "12236239 1 17894348877916991994", "12403259 226 18411695453232708824", "12516196 113 18271525394396984059", "12788726 201 18334007259963954065", "12916754 54 18342743975131898538", "13167823 11 18409445865142681610", "13533116 47 18114177498066472778", "13544653 18 18334300898050779867", "138480 1 15168264411406510248", "13862211 1 18411696612652358615", "14251764 18 18273220820427392635", "14341114 176 18409172082583851182", "14787075 74 18261392299182299115", "14790565 3 18411707607779211961", "15196674 1 18411136939415696490", "15352361 1 18411138064681277797", "17349148 13 17603309245409018846", "17492 89 18339359648414736378", "17844677 252 18410300177123978012", "1813 80 17530963613600118917", "200 152 18272931635124451459", "20510252 161 18341332180510849905", "20645477 70 18342460310060055334", "21029758 11 18339921619151699545", "21236236 1 18341613681758705913", "21267235 1 18410301314884421830", "21652331 79 18410292519112867188", "21792934 111 18340194216309982873", "221357 26 18342178856457278566", "22950370 63 18412828014359176723", "2297311 6 18342469131452759326", "23352939 185 18201442518720981633", "23402539 116 18412258458682971647", "23557571 272 18272940383930700548", "23559900 14 18411978036278982546", "2871803 45 18335417967573550682", "3004659 81 18333731308663630818", "335352 9 18411135866834409295", "34934 24 18410007724469646379", "350125 39 18410856538845506566", "351380 180 18409729564959599578", "3545911 37 18410013247865758124", "4214541 1 18338235955888208796", "474 4 17531254993362062596", "5104073 3 18412262822433003074", "5283173 99 18187635865543845365", "5486654 2 18336831991098198254", "59755656 215 18338802195576147870", "68521 5 18409449180830761581", "7495541 125 17846492656278155706", "77779 3 18411138022169584654", "9709674 26 18269278963087177862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40756, 10, -2 }, { 1227, 10, -2 }, { 275, 10, -2 }, { 64, 10, -2 }, { 623, 10, -2 }, { 11, 10, -1 }, { 0, 10, 0 }, { -328, 10, -2 }, { -17, 10, -2 }, { -81, 10, -2 }, { -8, 10, -2 }, { -11, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 872505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 9, 3, 5, 10, 7, 4, 2, 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 { "23", "1 -0.08", "10 -0.18", "11 0.18", "12 -0.14", "13 -0.09", "14 0.1", "15 0.81", "16 0.71", "17 0.05", "18 -0.18", "19 -0.15", "2 -0.65", "20 0.18", "21 -0.01", "3 -0.57", "30 0.37", "31 0.5", "32 0.15", "36 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 48, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 2 3 15 anion", "5 1 10 12 13 14 rings", "5 4 17 18 19 21 rings", "6 7 8 9 10 11 12 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 4 } } }