PC-Compound ::= { id { id cid 2802636 }, 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, 37, 38, 39 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 18, 22, 6, 7, 10, 8, 9, 12, 14, 19, 35, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 13, 14, 15, 18, 17, 31, 16, 19, 32, 17, 33, 34, 20, 36, 21, 37, 22, 38, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, 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, 37, 38, 39 }, conformers { { x { { 36569, 10, -4 }, { 35321, 10, -4 }, { -7394, 10, -4 }, { 18698, 10, -4 }, { -54115, 10, -4 }, { 3318, 10, -4 }, { -3145, 10, -4 }, { 14268, 10, -4 }, { 7969, 10, -4 }, { -20158, 10, -4 }, { -32135, 10, -4 }, { 31811, 10, -4 }, { -21763, 10, -4 }, { -44564, 10, -4 }, { -34566, 10, -4 }, { -45961, 10, -4 }, { -343, 10, -2 }, { 40835, 10, -4 }, { -48171, 10, -4 }, { 54388, 10, -4 }, { 57515, 10, -4 }, { 45579, 10, -4 }, { 7567, 10, -4 }, { -556, 10, -4 }, { -11326, 10, -4 }, { 558, 10, -4 }, { 10322, 10, -4 }, { 22621, 10, -4 }, { 11852, 10, -4 }, { 4139, 10, -4 }, { -13079, 10, -4 }, { -27268, 10, -4 }, { -55715, 10, -4 }, { -3504, 10, -3 }, { -64075, 10, -4 }, { -54142, 10, -4 }, { 61246, 10, -4 }, { 67248, 10, -4 }, { 42836, 10, -4 } }, y { { 23146, 10, -4 }, { -11187, 10, -4 }, { 311, 10, -4 }, { 10882, 10, -4 }, { 6279, 10, -4 }, { -7676, 10, -4 }, { 10374, 10, -4 }, { 1459, 10, -4 }, { 19142, 10, -4 }, { -5246, 10, -4 }, { 2567, 10, -4 }, { 12651, 10, -4 }, { -19228, 10, -4 }, { -3615, 10, -4 }, { 16499, 10, -4 }, { -17421, 10, -4 }, { -25124, 10, -4 }, { 1072, 10, -4 }, { 18468, 10, -4 }, { 257, 10, -4 }, { -13535, 10, -4 }, { -20074, 10, -4 }, { -14464, 10, -4 }, { -13709, 10, -4 }, { 16819, 10, -4 }, { 5124, 10, -4 }, { 7473, 10, -4 }, { -4325, 10, -4 }, { 25806, 10, -4 }, { 25375, 10, -4 }, { -2577, 10, -3 }, { 24323, 10, -4 }, { -22019, 10, -4 }, { -35877, 10, -4 }, { 4753, 10, -4 }, { 27443, 10, -4 }, { 8477, 10, -4 }, { -18133, 10, -4 }, { -30464, 10, -4 } }, z { { -5624, 10, -4 }, { -2579, 10, -4 }, { 179, 10, -3 }, { 3096, 10, -4 }, { -343, 10, -4 }, { 792, 10, -3 }, { -8086, 10, -4 }, { 13398, 10, -4 }, { -2345, 10, -4 }, { 316, 10, -4 }, { 549, 10, -4 }, { -1322, 10, -4 }, { -1515, 10, -4 }, { -982, 10, -4 }, { 2122, 10, -4 }, { -278, 10, -3 }, { -3014, 10, -4 }, { -995, 10, -4 }, { 1531, 10, -4 }, { 678, 10, -4 }, { 9, 10, -3 }, { -1905, 10, -4 }, { 425, 10, -4 }, { 1622, 10, -3 }, { -1141, 10, -3 }, { -1699, 10, -3 }, { 21684, 10, -4 }, { 17428, 10, -4 }, { -10119, 10, -4 }, { 5823, 10, -4 }, { -1941, 10, -4 }, { 3679, 10, -4 }, { -3958, 10, -4 }, { -4425, 10, -4 }, { -1137, 10, -4 }, { 2314, 10, -4 }, { 215, 10, -3 }, { 1007, 10, -4 }, { -2995, 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 "002AC3CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58937, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45763, 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 18338518672026195572", "10835480 77 18272643567631865928", "11405975 8 18413390951190403936", "11578080 2 12678360201097469707", "11796584 16 18060704987532063830", "12107183 9 18123755248902142016", "12236239 1 18259987102406340445", "13073987 5 18340207491605508017", "13167823 11 18410572920026221359", "13583140 156 17416957499189072400", "14251731 8 18341614789284963086", "14341114 176 18410016567569717745", "14347332 77 18270395113819165783", "14420673 8 18338521828611386910", "14790565 3 17763467214530852073", "14955137 171 17822870744241061957", "15042514 8 18266462199808720747", "15183329 4 18410575063341327238", "15196674 1 18410293644056662660", "15250474 111 18341322405171163302", "15788980 27 18408045117060927978", "15848702 151 18409166614758174118", "17349148 13 12895067435655374850", "17492 89 18193558002564156995", "17818456 19 18341337690716955408", "17834072 33 18410294743679248668", "17844677 252 18411426145492022969", "17857418 61 18413386548917542606", "1813 80 17312820485316916492", "18186145 218 17022899090446494072", "19141452 34 18410856551076358854", "19489759 90 16988844938890854465", "20374829 77 18408319969662350306", "20645477 70 18409730686188656966", "21065198 57 18341611572275538401", "21267235 1 18335425699121319027", "21279426 13 18194965140881156853", "21304303 282 16770999696833918433", "22950370 63 18407760326648909750", "23402539 116 18412259523628924780", "23536379 177 18413108342463587896", "23559900 14 18272643584389475664", "3004659 81 18335141969381703934", "335352 9 18410855430654488189", "3680242 22 18189049807553973530", "4073 2 18187368787402830530", "4214541 1 18411982459784106477", "44062 13 18272372000912500999", "5104073 3 18341051903645269169", "5207 123 18199757951391517422", "543358 83 18408324359113743194", "559249 180 18411979131089844327", "633830 44 17530965825576698312", "67856867 119 18339358690721178632", "7495541 125 17703788171216106472", "77779 3 18410856598310338985", "7970288 3 17693651933041175975", "960060 61 18114472227475165454", "9709674 26 18191026904994833963", "9971528 1 18114179778541035052", "9981440 41 17181939276691394393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 1334, 10, -2 }, { 245, 10, -2 }, { 78, 10, -2 }, { 522, 10, -2 }, { 31, 10, -2 }, { -11, 10, -2 }, { 243, 10, -2 }, { 79, 10, -2 }, { -76, 10, -2 }, { 32, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { -43, 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 { 93947, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2304, 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, 12, 17, 4, 21, 14, 22, 8, 18, 10, 3, 15, 19, 2, 23, 20, 9, 13, 16, 11, 5, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.57", "10 0.1", "12 0.71", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.05", "19 -0.3", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "3 -0.84", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "5 0.03", "6 0.37", "7 0.37", "8 0.3", "9 0.3" } }, { 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 { 42, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 cation", "1 5 donor", "5 2 18 20 21 22 rings", "5 5 11 14 15 19 rings", "6 10 11 13 14 16 17 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 22, 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 1 } }