PC-Compounds ::= { { id { id cid 1024 }, 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 { o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21 }, aid2 { 18, 19, 22, 28, 23, 29, 22, 23, 24, 30, 24, 11, 17, 25, 14, 21, 12, 13, 14, 15, 16, 18, 19, 20, 22, 17, 26, 23, 19, 21, 27, 24 }, order { double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -11454, 10, -4 }, { 15088, 10, -4 }, { -1155, 10, -4 }, { -44606, 10, -4 }, { -2322, 10, -4 }, { -56718, 10, -4 }, { 51607, 10, -4 }, { 51958, 10, -4 }, { -20832, 10, -4 }, { 26173, 10, -4 }, { -10479, 10, -4 }, { 3787, 10, -4 }, { -15985, 10, -4 }, { 12712, 10, -4 }, { 9239, 10, -4 }, { -3005, 10, -3 }, { -32774, 10, -4 }, { -739, 10, -3 }, { 7636, 10, -4 }, { 23078, 10, -4 }, { 31005, 10, -4 }, { 1525, 10, -4 }, { -45531, 10, -4 }, { 45486, 10, -4 }, { -2011, 10, -3 }, { -37374, 10, -4 }, { 2752, 10, -3 }, { -6372, 10, -4 }, { -53462, 10, -4 }, { 61382, 10, -4 } }, y { { 37827, 10, -4 }, { 33613, 10, -4 }, { -30416, 10, -4 }, { -20316, 10, -4 }, { -32047, 10, -4 }, { -1192, 10, -4 }, { 7175, 10, -4 }, { -15459, 10, -4 }, { -6969, 10, -4 }, { 8792, 10, -4 }, { 2014, 10, -4 }, { -813, 10, -4 }, { 14692, 10, -4 }, { 9979, 10, -4 }, { -13629, 10, -4 }, { 13335, 10, -4 }, { -181, 10, -4 }, { 26298, 10, -4 }, { 2395, 10, -3 }, { -15209, 10, -4 }, { -3826, 10, -4 }, { -25988, 10, -4 }, { -6625, 10, -4 }, { -5006, 10, -4 }, { -17035, 10, -4 }, { 21293, 10, -4 }, { -25124, 10, -4 }, { -38724, 10, -4 }, { -24537, 10, -4 }, { 634, 10, -3 } }, z { { 177, 10, -4 }, { 155, 10, -4 }, { 12255, 10, -4 }, { -245, 10, -4 }, { -10293, 10, -4 }, { -99, 10, -4 }, { -76, 10, -4 }, { -261, 10, -4 }, { -149, 10, -4 }, { -47, 10, -4 }, { -87, 10, -4 }, { -115, 10, -4 }, { 7, 10, -4 }, { -33, 10, -4 }, { -22, 10, -3 }, { 1, 10, -4 }, { -97, 10, -4 }, { 88, 10, -4 }, { 81, 10, -4 }, { -239, 10, -4 }, { -15, 10, -3 }, { -34, 10, -3 }, { -142, 10, -4 }, { -17, 10, -3 }, { -218, 10, -4 }, { 61, 10, -4 }, { -328, 10, -4 }, { 12164, 10, -4 }, { -275, 10, -4 }, { -92, 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 "0000040000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587217, 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 { 86595, 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 { "10411042 1 18410856572529972719", "10616163 171 18194964045727818996", "10906281 52 18264228957899387897", "10967382 1 18266740370894926797", "1100329 8 18266176308497431658", "11680986 33 18048319134688673512", "12011746 2 18409168818044826382", "12035758 1 18337955709034807754", "12403259 226 18268707226083959688", "12553582 1 18338504267027657475", "12838862 33 18339059558563922533", "12839892 36 18122046629634845466", "13140716 1 18121491616922859648", "138480 1 14735918830030546533", "13862211 1 18410569587237283054", "14178342 30 18123462787525890016", "14223421 5 18051976913711548663", "14787075 74 18260831513966345302", "14790565 3 18411427219070894688", "15042514 8 18410012160838872146", "15196674 1 18410856525607339180", "15209289 33 18413670218490503707", "15927050 60 17765155363984314732", "16945 1 17546164100098389348", "17492 54 18188788243770989492", "17492 89 18121496852325274970", "19591789 44 18338797922114732327", "20028762 73 18130504262091559775", "20510252 161 18270962341427943736", "20739085 24 18191046632397309713", "20905425 154 18124877845915875686", "21029758 11 18410855481650692017", "21197605 99 17833845137708398715", "21267235 1 18411145718386982247", "21421861 104 17899700051081084139", "221490 88 18191592062941247035", "22182313 1 18265027258728043268", "2334 1 18338799047533671157", "23402539 116 18343014506073289070", "23558518 356 17467344964805532282", "23559900 14 18338507642940777417", "2748010 2 18337665416648876429", "283562 15 18338800005137318216", "2871803 45 18337668620630760095", "3178227 256 18335995245944001923", "335352 9 18410856569010459365", "34934 24 18194398892962706885", "350125 39 18410577305467730229", "43471831 8 18191303771867378842", "474229 33 18411418401697818622", "5104073 3 18199179604043494560", "5486654 2 18410016545820581302", "59755656 215 18339081467213426295", "6138700 20 18338237059864154598", "6443956 14 18409168818556828157", "9709674 26 17765150566510925039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43699, 10, -2 }, { 859, 10, -2 }, { 376, 10, -2 }, { 66, 10, -2 }, { 2, 10, -2 }, { 11, 10, -1 }, { -2, 10, -2 }, { -271, 10, -2 }, { 9, 10, -2 }, { 36, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { -26, 10, -2 }, { -1, 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 { 988053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2274, 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, 3, 2, 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 { "30", "1 -0.57", "10 -0.62", "11 -0.2", "12 0.05", "13 -0.09", "14 0.4", "15 0.09", "16 -0.15", "17 -0.24", "18 0.66", "19 0.48", "2 -0.57", "20 -0.15", "21 0.4", "22 0.63", "23 0.81", "24 0.63", "25 0.27", "26 0.15", "27 0.15", "28 0.5", "29 0.5", "3 -0.65", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "9 0.03" } }, { 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 { 3, 10, 0 } }, { 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 { "17", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 3 5 22 anion", "3 4 6 23 anion", "3 7 8 24 anion", "5 9 11 13 16 17 rings", "6 10 12 14 15 20 21 rings", "6 11 12 13 14 18 19 rings" } } }, count { heavy-atom 24, 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 8 } } }