PC-Compound ::= { id { id cid 4452109 }, 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 }, element { cl, s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 13, 18, 8, 14, 9, 14, 16, 18, 26, 7, 15, 18, 30, 9, 11, 12, 11, 13, 15, 19, 13, 20, 21, 22, 23, 17, 24, 25, 27, 28, 29 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 15, rtop 10, rbottom 23, parity any, 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 }, conformers { { x { { -18956, 10, -4 }, { 52533, 10, -4 }, { -27964, 10, -4 }, { -47045, 10, -4 }, { 36836, 10, -4 }, { 14267, 10, -4 }, { 26144, 10, -4 }, { -24381, 10, -4 }, { -35276, 10, -4 }, { -9777, 10, -4 }, { -11478, 10, -4 }, { -33871, 10, -4 }, { -20909, 10, -4 }, { -42336, 10, -4 }, { 385, 10, -3 }, { 47673, 10, -4 }, { 52609, 10, -4 }, { 38082, 10, -4 }, { -3148, 10, -4 }, { -4259, 10, -3 }, { -46553, 10, -4 }, { -45907, 10, -4 }, { 5302, 10, -4 }, { 43717, 10, -4 }, { 55864, 10, -4 }, { 27406, 10, -4 }, { 56621, 10, -4 }, { 44477, 10, -4 }, { 60519, 10, -4 }, { 26033, 10, -4 } }, y { { 33968, 10, -4 }, { 13928, 10, -4 }, { -23518, 10, -4 }, { -8901, 10, -4 }, { -838, 10, -3 }, { 5759, 10, -4 }, { 12276, 10, -4 }, { -10415, 10, -4 }, { -2067, 10, -4 }, { 8306, 10, -4 }, { -5528, 10, -4 }, { 11627, 10, -4 }, { 16835, 10, -4 }, { -22486, 10, -4 }, { 13501, 10, -4 }, { -17954, 10, -4 }, { -22328, 10, -4 }, { 5378, 10, -4 }, { -12433, 10, -4 }, { 18038, 10, -4 }, { -26911, 10, -4 }, { -28175, 10, -4 }, { 24408, 10, -4 }, { -266, 10, -2 }, { -13793, 10, -4 }, { -12145, 10, -4 }, { -13913, 10, -4 }, { -2674, 10, -3 }, { -2982, 10, -3 }, { 22401, 10, -4 } }, z { { 2348, 10, -4 }, { -1719, 10, -4 }, { -1437, 10, -4 }, { 297, 10, -4 }, { -273, 10, -3 }, { -888, 10, -4 }, { -857, 10, -4 }, { -642, 10, -4 }, { 347, 10, -4 }, { 171, 10, -4 }, { -758, 10, -4 }, { 1274, 10, -4 }, { 1182, 10, -4 }, { -841, 10, -4 }, { 49, 10, -4 }, { -3823, 10, -4 }, { 9813, 10, -4 }, { -1789, 10, -4 }, { -1549, 10, -4 }, { 2051, 10, -4 }, { -9939, 10, -4 }, { 782, 10, -3 }, { 778, 10, -4 }, { -9257, 10, -4 }, { -9759, 10, -4 }, { -2547, 10, -4 }, { 15544, 10, -4 }, { 15676, 10, -4 }, { 8778, 10, -4 }, { -13, 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 "0043EF0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393312, 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 { 40796, 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 { "10595046 47 18408045126437092980", "10616163 171 18340492261112337134", "11036077 51 17982737376755930345", "11405975 8 18339643322435379696", "12107183 9 17905045855309585208", "12969540 37 17617652598216571007", "13167823 11 18408885110122854626", "13551218 46 18412548708388936367", "14251751 18 18340478977184731290", "14420673 8 18051980212690173758", "15042514 8 18410299090840416473", "15196674 1 18410856555708962110", "15250474 111 18335979779724947314", "15352361 1 18411419552553439862", "17492 89 18411702063224463086", "17804303 29 18343024380319120813", "17857418 61 18410288095407588474", "1813 80 17458064884687732188", "20281475 54 18408604747505971284", "20645477 70 18410576163538900286", "21065198 57 18339923706506260060", "21267235 1 18266186209103885163", "21673915 165 18410575110907948230", "2297311 6 18200327613957037028", "23402539 116 18273492395298647381", "23403322 49 18411138056344700279", "23559900 14 18341043094841995832", "239999 70 18131080381036475012", "3004659 81 18334296444834455718", "4214541 1 18339081493326004020", "5104073 3 18343022168695670912", "559249 180 18190174581756949162", "573450 72 18337105662277444792", "633830 44 16588318141981671852", "77779 3 18411421700570149676", "9709674 26 18334863856910653546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34947, 10, -2 }, { 1206, 10, -2 }, { 312, 10, -2 }, { 68, 10, -2 }, { 1309, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { -6, 10, 0 }, { 39, 10, -2 }, { -106, 10, -2 }, { 27, 10, -2 }, { 37, 10, -2 }, { -1, 10, -1 }, { -82, 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 { 715133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2068, 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, 23, 24, 21, 19, 22, 16, 12, 10, 18, 4, 15, 25, 11, 2, 14, 13, 7, 20, 5, 17, 8, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.18", "10 0.09", "11 -0.15", "12 -0.15", "13 0.18", "14 0.56", "15 0.3", "16 0.3", "18 0.5", "19 0.15", "2 -0.38", "20 0.15", "23 0.06", "26 0.37", "3 -0.36", "30 0.37", "4 -0.36", "5 -0.73", "6 -0.51", "7 -0.37", "8 0.08", "9 0.08" } }, { 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 { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 3 4 8 9 14 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }