PC-Compounds ::= { { id { id cid 14964398 }, 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 }, element { n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14 }, aid2 { 13, 32, 33, 3, 7, 9, 4, 15, 16, 5, 17, 18, 6, 19, 20, 7, 21, 22, 11, 9, 10, 12, 23, 13, 24, 25, 12, 26, 28, 14, 27, 29, 30, 31 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 10, bottom 14, below 27, parity any, 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 }, conformers { { x { { 47976, 10, -4 }, { -11422, 10, -4 }, { -20794, 10, -4 }, { -34132, 10, -4 }, { -39869, 10, -4 }, { -30524, 10, -4 }, { -16084, 10, -4 }, { 11047, 10, -4 }, { 2149, 10, -4 }, { 25457, 10, -4 }, { -7009, 10, -4 }, { 6475, 10, -4 }, { 34056, 10, -4 }, { 32672, 10, -4 }, { -22636, 10, -4 }, { -16042, 10, -4 }, { -41162, 10, -4 }, { -32732, 10, -4 }, { -49732, 10, -4 }, { -41273, 10, -4 }, { -31177, 10, -4 }, { -33915, 10, -4 }, { 5705, 10, -4 }, { 2654, 10, -3 }, { 29257, 10, -4 }, { -10429, 10, -4 }, { 30707, 10, -4 }, { 13303, 10, -4 }, { 22428, 10, -4 }, { 35463, 10, -4 }, { 39108, 10, -4 }, { 53441, 10, -4 }, { 49053, 10, -4 } }, y { { -1388, 10, -4 }, { 4748, 10, -4 }, { 1648, 10, -3 }, { 14458, 10, -4 }, { 716, 10, -4 }, { -10274, 10, -4 }, { -7961, 10, -4 }, { -425, 10, -3 }, { 6448, 10, -4 }, { -2278, 10, -4 }, { -18616, 10, -4 }, { -16769, 10, -4 }, { 1884, 10, -4 }, { 16801, 10, -4 }, { 18059, 10, -4 }, { 25554, 10, -4 }, { 22297, 10, -4 }, { 15412, 10, -4 }, { -442, 10, -4 }, { -237, 10, -4 }, { -10861, 10, -4 }, { -19889, 10, -4 }, { 16211, 10, -4 }, { 4965, 10, -4 }, { -1173, 10, -3 }, { -28442, 10, -4 }, { -3614, 10, -4 }, { -25184, 10, -4 }, { 19401, 10, -4 }, { 22867, 10, -4 }, { 1979, 10, -3 }, { 1015, 10, -4 }, { -11434, 10, -4 } }, z { { -204, 10, -3 }, { 247, 10, -3 }, { 3908, 10, -4 }, { -3255, 10, -4 }, { -48, 10, -4 }, { -507, 10, -3 }, { -1376, 10, -4 }, { 468, 10, -3 }, { 5603, 10, -4 }, { 7973, 10, -4 }, { -2364, 10, -4 }, { 675, 10, -4 }, { -414, 10, -3 }, { -7016, 10, -4 }, { 1461, 10, -3 }, { -7, 10, -4 }, { -222, 10, -4 }, { -14099, 10, -4 }, { -4679, 10, -4 }, { 10794, 10, -4 }, { -16008, 10, -4 }, { -1032, 10, -4 }, { 883, 10, -3 }, { 1616, 10, -3 }, { 12113, 10, -4 }, { -5525, 10, -4 }, { -13028, 10, -4 }, { -156, 10, -4 }, { -9841, 10, -4 }, { 1673, 10, -4 }, { -15374, 10, -4 }, { -103, 10, -2 }, { -716, 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 "00E456AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 199748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20318, 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 { "11132069 177 18342449344216738088", "11206711 2 18271231798943345469", "12119455 92 14779258726612421722", "12173636 292 18411132580023975909", "13380535 21 18200316511624507371", "13380535 76 18411138008862968987", "14252887 29 11242254009326725552", "14289901 80 15213297529998482923", "14325111 11 18411416185293798657", "14911166 2 18201996629599792229", "14943859 89 18343301470123477946", "14993402 34 18334290980849915805", "15775835 57 18259705588395096620", "16945 1 18271511070612597067", "17834072 32 18189894228030953797", "18186145 218 18409725166723216932", "200 152 15051735278971384642", "20279233 1 16773798112866608518", "20300324 65 18202281433107572629", "20645476 183 18334292084788801754", "20645477 56 18341328998235534608", "21501502 16 18196928881944859467", "21524375 3 18335421253207603930", "22485316 2 10592046847183921246", "231179 274 17822285734823405484", "23402539 116 18272081699993787660", "23463225 33 18336819776058182218", "23493267 7 18187081758664160619", "23559900 14 18060135454084458408", "2748010 2 17765979980868058355", "474 4 17314514927573012508", "4990 188 17632579339972388901", "53812653 8 18410854369433464931", "57096353 35 18341601634074455367", "58051976 378 18341891844687669733", "7364860 26 18126845984730904814", "9981440 41 17396422080222875936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28313, 10, -2 }, { 74, 10, -1 }, { 181, 10, -2 }, { 79, 10, -2 }, { 379, 10, -2 }, { 2, 10, -2 }, { -2, 10, -2 }, { -202, 10, -2 }, { 127, 10, -2 }, { -52, 10, -2 }, { 18, 10, -2 }, { 19, 10, -2 }, { -7, 10, -2 }, { -49, 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 { 587398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1601, 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, 5, 12, 14, 13, 10, 2, 15, 11, 6, 3, 7, 4, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.99", "10 0.14", "11 -0.15", "12 -0.15", "13 0.27", "2 -0.14", "23 0.15", "26 0.15", "28 0.15", "3 0.14", "32 0.36", "33 0.36", "6 0.14", "7 -0.14", "8 -0.14", "9 -0.15" } }, { 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 { 28, 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 { "4", "1 1 cation", "1 1 donor", "6 2 3 4 5 6 7 rings", "6 2 7 8 9 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }