PC-Compounds ::= { { id { id cid 59297023 }, 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 }, element { p, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24 }, aid2 { 2, 3, 5, 19, 10, 11, 13, 35, 18, 22, 24, 23, 24, 12, 18, 30, 11, 12, 25, 13, 26, 14, 27, 15, 28, 15, 16, 29, 17, 20, 18, 21, 31, 32, 33, 22, 34, 23, 36, 23, 37, 38 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 12, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 10, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 11, below 28, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -39532, 10, -4 }, { -34189, 10, -4 }, { -33655, 10, -4 }, { -23133, 10, -4 }, { -35123, 10, -4 }, { 12942, 10, -4 }, { 43767, 10, -4 }, { 52204, 10, -4 }, { -5197, 10, -4 }, { -25637, 10, -4 }, { -31014, 10, -4 }, { -11173, 10, -4 }, { -21467, 10, -4 }, { -2259, 10, -4 }, { -6975, 10, -4 }, { 1214, 10, -3 }, { 17225, 10, -4 }, { 8311, 10, -4 }, { -5707, 10, -3 }, { 20851, 10, -4 }, { 30752, 10, -4 }, { 34104, 10, -4 }, { 38914, 10, -4 }, { 55214, 10, -4 }, { -26832, 10, -4 }, { -40668, 10, -4 }, { -11194, 10, -4 }, { -23947, 10, -4 }, { -187, 10, -4 }, { -1142, 10, -3 }, { -61796, 10, -4 }, { -61479, 10, -4 }, { -59457, 10, -4 }, { 17433, 10, -4 }, { -1768, 10, -3 }, { 34795, 10, -4 }, { 59117, 10, -4 }, { 62952, 10, -4 } }, y { { -3749, 10, -4 }, { -12704, 10, -4 }, { 10592, 10, -4 }, { 22628, 10, -4 }, { -8194, 10, -4 }, { -31481, 10, -4 }, { 18107, 10, -4 }, { -4091, 10, -4 }, { -18005, 10, -4 }, { -4632, 10, -4 }, { 9631, 10, -4 }, { -6533, 10, -4 }, { 20551, 10, -4 }, { 5471, 10, -4 }, { 17492, 10, -4 }, { 2903, 10, -4 }, { -10155, 10, -4 }, { -20875, 10, -4 }, { -2627, 10, -4 }, { 12899, 10, -4 }, { -13172, 10, -4 }, { 9631, 10, -4 }, { -3028, 10, -4 }, { 9341, 10, -4 }, { -7854, 10, -4 }, { 10612, 10, -4 }, { -9179, 10, -4 }, { 29923, 10, -4 }, { 25827, 10, -4 }, { -25347, 10, -4 }, { -12325, 10, -4 }, { 4642, 10, -4 }, { 46, 10, -3 }, { 22983, 10, -4 }, { 30266, 10, -4 }, { -23093, 10, -4 }, { 8963, 10, -4 }, { 13477, 10, -4 } }, z { { -13778, 10, -4 }, { -1254, 10, -4 }, { -8763, 10, -4 }, { 24002, 10, -4 }, { -27382, 10, -4 }, { 13024, 10, -4 }, { -9635, 10, -4 }, { -5596, 10, -4 }, { 8984, 10, -4 }, { 7147, 10, -4 }, { 5336, 10, -4 }, { 2194, 10, -4 }, { 9989, 10, -4 }, { 4004, 10, -4 }, { 7728, 10, -4 }, { 1677, 10, -4 }, { 3848, 10, -4 }, { 8939, 10, -4 }, { -11185, 10, -4 }, { -3015, 10, -4 }, { 1642, 10, -4 }, { -5145, 10, -4 }, { -2868, 10, -4 }, { -9892, 10, -4 }, { 17554, 10, -4 }, { 10452, 10, -4 }, { -847, 10, -3 }, { 487, 10, -3 }, { 937, 10, -3 }, { 12237, 10, -4 }, { -12973, 10, -4 }, { -18062, 10, -4 }, { -973, 10, -4 }, { -5122, 10, -4 }, { 26559, 10, -4 }, { 3343, 10, -4 }, { -20127, 10, -4 }, { -3323, 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 "0388CCFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638859, 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 { 61309, 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 { "10042902 136 15983677044128452309", "10498660 4 17967814963714593292", "10688039 33 16955649819444619115", "11543360 7 17203610406498572588", "11796584 16 15554447418265255775", "12035759 4 18411411791684939419", "12236239 1 18343021064488200485", "12553582 1 17774703334746030799", "12670546 177 18411415120147288383", "12714826 92 15985385573144009893", "12730499 353 17894629245314665731", "12788726 201 17988639645757846569", "12969540 114 17822281422850430830", "13009979 54 17911506602292345267", "13224815 77 18341890783899293456", "13540713 5 18196651783386687123", "13583140 156 16226053322715041032", "13911987 19 17895770589660115724", "14931854 50 18411418410123970172", "15842332 3 18126283034845523099", "16752209 62 17917137313418135639", "17349148 13 18409161100289042050", "1813 80 12319463220580436480", "18186145 218 18260560995741077766", "19784866 140 18273209816256748695", "19862831 5 18410570690948516997", "200 152 18343017800407975069", "20300324 65 18060143136736790256", "20645477 70 17749665186880279146", "20775438 99 16475674562896117015", "21033648 29 16371008546370005868", "21033650 10 17700448873516051292", "21637258 2 15626501705220427021", "22393880 68 18409157805616648461", "231179 274 17167577194195167158", "23402539 116 18342461443530098444", "23557571 272 16630526206774404417", "23559900 14 18268154326644434104", "23569917 315 18261111864137366306", "25147074 1 18269553828092902283", "266924 1 18269835328997659041", "2838139 119 16516228726034734815", "2871803 45 18411134740387185701", "335352 9 18187367624015442750", "394222 165 17458890587860773818", "4098825 35 17823123537668419269", "474 4 18260276222092372944", "5104073 3 18335431166609315480", "57096353 35 18413108368212318620", "603831 33 18343295946874520087", "633830 44 18266197062217060998", "7495541 125 15769770286839197376", "7970288 3 17417236775538751983", "9709674 26 18270699609804479310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45169, 10, -2 }, { 1032, 10, -2 }, { 233, 10, -2 }, { 156, 10, -2 }, { 293, 10, -2 }, { 49, 10, -2 }, { 3, 10, -1 }, { -139, 10, -2 }, { 597, 10, -2 }, { 36, 10, -2 }, { -117, 10, -2 }, { -167, 10, -2 }, { -12, 10, -2 }, { -187, 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 { 1001476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2454, 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, 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 { "28", "1 1.24", "10 0.28", "11 0.28", "12 0.44", "13 0.42", "14 -0.17", "15 -0.29", "16 0.03", "17 0.09", "18 0.54", "2 -0.55", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.56", "29 0.15", "3 -0.55", "30 0.37", "34 0.15", "35 0.4", "36 0.15", "4 -0.68", "5 -0.7", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.73" } }, { 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 { 14, 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 { "12", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 2 3 10 11 rings", "5 7 8 22 23 24 rings", "6 10 11 12 13 14 15 rings", "6 16 17 20 21 22 23 rings", "6 9 12 14 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }