PC-Compounds ::= { { id { id cid 2833775 }, 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, h, h, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 15, 5, 6, 10, 11, 32, 33, 7, 20, 21, 8, 22, 23, 9, 24, 25, 9, 26, 27, 28, 29, 11, 12, 15, 13, 14, 16, 15, 17, 18, 30, 19, 31, 19, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -5127, 10, -4 }, { 21085, 10, -4 }, { -20082, 10, -4 }, { -5899, 10, -4 }, { -28915, 10, -4 }, { -26849, 10, -4 }, { -38432, 10, -4 }, { -36337, 10, -4 }, { -46021, 10, -4 }, { -6505, 10, -4 }, { 108, 10, -4 }, { 857, 10, -4 }, { 15557, 10, -4 }, { 2239, 10, -3 }, { 15018, 10, -4 }, { 22687, 10, -4 }, { 36383, 10, -4 }, { 36622, 10, -4 }, { 43462, 10, -4 }, { -3465, 10, -3 }, { -23204, 10, -4 }, { -19693, 10, -4 }, { -32474, 10, -4 }, { -45524, 10, -4 }, { -32708, 10, -4 }, { -30629, 10, -4 }, { -41978, 10, -4 }, { -52153, 10, -4 }, { -52855, 10, -4 }, { 17583, 10, -4 }, { 41952, 10, -4 }, { -15943, 10, -4 }, { -22, 10, -3 }, { 42136, 10, -4 }, { 54311, 10, -4 } }, y { { 19314, 10, -4 }, { -27177, 10, -4 }, { -3133, 10, -4 }, { -28365, 10, -4 }, { -9014, 10, -4 }, { 3256, 10, -4 }, { 1633, 10, -4 }, { 141, 10, -2 }, { 8571, 10, -4 }, { -4359, 10, -4 }, { -16087, 10, -4 }, { 8603, 10, -4 }, { 8319, 10, -4 }, { -3802, 10, -4 }, { -16512, 10, -4 }, { 2035, 10, -3 }, { -3939, 10, -4 }, { 20186, 10, -4 }, { 8056, 10, -4 }, { -17218, 10, -4 }, { -13215, 10, -4 }, { 7643, 10, -4 }, { -4346, 10, -4 }, { -293, 10, -3 }, { 9123, 10, -4 }, { 22342, 10, -4 }, { 18286, 10, -4 }, { 1669, 10, -3 }, { 1429, 10, -4 }, { 29944, 10, -4 }, { -13271, 10, -4 }, { -29076, 10, -4 }, { -36746, 10, -4 }, { 29523, 10, -4 }, { 7932, 10, -4 } }, z { { 215, 10, -4 }, { 784, 10, -4 }, { 1848, 10, -4 }, { 2148, 10, -4 }, { -8235, 10, -4 }, { 13148, 10, -4 }, { -13659, 10, -4 }, { 8079, 10, -4 }, { -2362, 10, -4 }, { 1238, 10, -4 }, { 1381, 10, -4 }, { 37, 10, -3 }, { -298, 10, -4 }, { -146, 10, -4 }, { 684, 10, -4 }, { -1094, 10, -4 }, { -787, 10, -4 }, { -1733, 10, -4 }, { -158, 10, -3 }, { -3752, 10, -4 }, { -16605, 10, -4 }, { 20207, 10, -4 }, { 1871, 10, -3 }, { -20653, 10, -4 }, { -19275, 10, -4 }, { 3652, 10, -4 }, { 16489, 10, -4 }, { -6426, 10, -4 }, { 2392, 10, -4 }, { -1228, 10, -4 }, { -684, 10, -4 }, { 3104, 10, -4 }, { 2285, 10, -4 }, { -2349, 10, -4 }, { -2077, 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 "002B3D6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 56525, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40618, 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 { "10411042 1 17689154513322896882", "10967382 1 18410295787593580952", "10980938 120 18410855434374188794", "11132069 177 18341609334845412696", "11471102 20 18409728443867542852", "11543360 7 16056881381185889168", "11796584 16 14907910335894953852", "12236239 1 17917712379690661265", "12644460 14 18187082806736336122", "13140716 1 18336827619153495234", "13380535 76 18411136969849966554", "13583140 156 16878215476049351008", "14251717 144 18411697660275809975", "14790565 3 18336845151158230660", "15099037 51 18410014338681949934", "15196674 1 18410575123687049702", "15309172 13 18335424581801847161", "15375358 24 18113900455031345761", "15442244 35 18124880044949550745", "15536298 74 18272653407206190174", "16945 1 18409452479460512442", "18186145 218 18410295813083849076", "18219364 16 18263091048899787617", "19862831 5 17846498140740473669", "200 152 18131627893901520477", "20510252 161 17765157558933804930", "20645477 70 18335980882956204566", "21267235 1 18341059553077156455", "21524375 3 18413107294375620390", "21639500 275 18410282606254514653", "22182313 1 18196394699735491622", "2255824 54 18339360738745501435", "231179 274 17821720633038738116", "2334 1 17977670037043041258", "23402539 116 18272649060921105668", "23402655 69 18343864424308719100", "23493267 7 17603583066669781376", "23559900 14 18271249434791647948", "25 1 18408037424785017878", "2748010 2 18122072167589066502", "335352 9 18410013209089967374", "350125 39 17903648714847554313", "4072396 5 18262217959832721352", "474 4 18409730664207379369", "5104073 3 18336826489418906304", "543358 83 18268713818151935649", "633830 44 18343030977272719908", "7364860 26 18341054000043132358", "77492 1 17917990538783762411", "8272917 22 18340489946151032959", "84936 182 18201714067764611512", "9709674 26 18271534198985157982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 797, 10, -2 }, { 248, 10, -2 }, { 89, 10, -2 }, { 209, 10, -2 }, { 11, 10, -1 }, { -2, 10, -2 }, { -345, 10, -2 }, { -99, 10, -2 }, { -13, 10, -1 }, { 14, 10, -2 }, { 89, 10, -2 }, { -8, 10, -2 }, { -45, 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 { 806898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1987, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.11", "11 0.11", "12 0.47", "13 0.09", "14 0.09", "15 0.47", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.84", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "4 -0.9", "5 0.37", "6 0.37" } }, { 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 { 22, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 10 11 12 13 14 15 rings", "6 13 14 16 17 18 19 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 19, 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 3 } } }