PC-Compounds ::= { { id { id cid 66203830 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 12, 7, 10, 8, 11, 9, 13, 19, 31, 32, 7, 9, 14, 8, 15, 11, 21, 22, 23, 24, 13, 17, 18, 16, 25, 16, 26, 27, 19, 28, 20, 29, 20, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -10923, 10, -4 }, { 17327, 10, -4 }, { 45507, 10, -4 }, { -7697, 10, -4 }, { -61384, 10, -4 }, { 12816, 10, -4 }, { 22178, 10, -4 }, { 35837, 10, -4 }, { -1389, 10, -4 }, { 27452, 10, -4 }, { 4014, 10, -3 }, { -24922, 10, -4 }, { -21207, 10, -4 }, { 17135, 10, -4 }, { 40148, 10, -4 }, { 3078, 10, -3 }, { -38233, 10, -4 }, { -3119, 10, -3 }, { -47915, 10, -4 }, { -44461, 10, -4 }, { 29183, 10, -4 }, { 23617, 10, -4 }, { 38316, 10, -4 }, { 47723, 10, -4 }, { 10074, 10, -4 }, { 50753, 10, -4 }, { 34115, 10, -4 }, { -40894, 10, -4 }, { -28599, 10, -4 }, { -52037, 10, -4 }, { -68461, 10, -4 }, { -63954, 10, -4 } }, y { { -13519, 10, -4 }, { 14736, 10, -4 }, { 8665, 10, -4 }, { 2838, 10, -4 }, { 527, 10, -4 }, { -8097, 10, -4 }, { 2088, 10, -4 }, { -834, 10, -4 }, { -5432, 10, -4 }, { 24686, 10, -4 }, { 20585, 10, -4 }, { -5406, 10, -4 }, { 2958, 10, -4 }, { -2115, 10, -3 }, { -13864, 10, -4 }, { -2402, 10, -3 }, { -6373, 10, -4 }, { 1061, 10, -3 }, { 1308, 10, -4 }, { 9694, 10, -4 }, { 26081, 10, -4 }, { 34084, 10, -4 }, { 18775, 10, -4 }, { 28426, 10, -4 }, { -29262, 10, -4 }, { -16202, 10, -4 }, { -34178, 10, -4 }, { -12938, 10, -4 }, { 17194, 10, -4 }, { 15651, 10, -4 }, { 6049, 10, -4 }, { -5556, 10, -4 } }, z { { -10685, 10, -4 }, { -2499, 10, -4 }, { -2177, 10, -4 }, { 8993, 10, -4 }, { -6764, 10, -4 }, { 1386, 10, -4 }, { -417, 10, -4 }, { -151, 10, -4 }, { 986, 10, -4 }, { -761, 10, -4 }, { -798, 10, -3 }, { -4728, 10, -4 }, { 5843, 10, -4 }, { 3754, 10, -4 }, { 2351, 10, -4 }, { 429, 10, -3 }, { -9092, 10, -4 }, { 12259, 10, -4 }, { -2574, 10, -4 }, { 7966, 10, -4 }, { 9981, 10, -4 }, { -4854, 10, -4 }, { -18646, 10, -4 }, { -7092, 10, -4 }, { 5378, 10, -4 }, { 2704, 10, -4 }, { 6202, 10, -4 }, { -1733, 10, -3 }, { 20502, 10, -4 }, { 13006, 10, -4 }, { -2105, 10, -4 }, { -14424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F230B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689274, 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 { "10366900 7 17677060039950969154", "10411042 1 17975410214553090634", "10595046 47 18412260662449288421", "10693767 8 18200600186094609438", "11471102 20 18334858307802214538", "12107183 9 17764593110205563627", "12236239 1 18202281381409845906", "12403259 327 15864623002989039792", "12616971 3 18271811190263677915", "12644460 14 18259983760684394762", "12730499 353 18187372055271640322", "12788726 201 17632585929090635337", "13009979 54 17772757061357006138", "13167823 11 18342455928792226703", "13583140 156 18260837033326297091", "13760787 19 18343017830731488495", "13760787 5 18342177744092442931", "14528608 73 18412263964799234205", "14739800 52 17703210924007731912", "15342168 16 17968945330456073820", "16752209 62 17203610372070346979", "17349148 13 17560797702252775071", "17818456 19 17413599350054317689", "17834072 33 18411697708058786863", "17844677 252 18335708191773001245", "1813 80 18053388695780817206", "18186145 218 18335419049778767166", "18681886 176 17989200448127808570", "19862831 5 17775011218732813208", "200 152 18343297055377015635", "20157964 124 18334855009409710719", "20612939 158 18407762529972413900", "20645476 183 18201435930262345839", "20645477 70 18336263457566070142", "20715895 44 17766843823709949825", "21033648 29 17240473698504490197", "21033650 10 16486155944811875616", "21267235 1 18342182115852698646", "22289505 5 18260821553847574036", "2255824 54 18409449155156247658", "22854114 111 18409168818197605640", "23402655 69 18341897437083170748", "23557571 272 14908184135843980635", "23558518 356 17608934532007959618", "23559900 14 18411133623822854786", "25 1 18334297612875383210", "29717793 49 17988361473125741871", "3004659 81 18202002079955768294", "335352 9 18408608076690844166", "34797466 226 15913046568390526161", "3545911 37 18335423495248961223", "4340502 62 17967254208864312123", "4409770 3 15676071704910868999", "474 4 18334577992329666688", "5104073 3 18335983146477868923", "5281201 14 18187362073783221981", "543358 83 18411704257688455018", "6034566 193 17391369767894083932", "67856867 119 18342165696107953600", "8272917 22 18410013212963103710", "84936 182 18128533958771203704", "9971528 1 18342454795258314826", "9981440 41 17620742221627686704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1089, 10, -2 }, { 22, 10, -1 }, { 97, 10, -2 }, { 854, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { 225, 10, -2 }, { 104, 10, -2 }, { -316, 10, -2 }, { 3, 10, -2 }, { 61, 10, -2 }, { 2, 10, -2 }, { -146, 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 { 873967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 2, 5, 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 { "28", "1 -0.08", "10 0.28", "11 0.28", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.36", "20 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.4", "32 0.4", "4 -0.57", "5 -0.9", "6 0.05", "7 0.08", "8 0.08", "9 0.33" } }, { 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 { 18, 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 cation", "1 5 donor", "5 1 4 9 12 13 rings", "6 12 13 17 18 19 20 rings", "6 2 3 7 8 10 11 rings", "6 6 7 8 14 15 16 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 1 } } }