PC-Compounds ::= { { id { id cid 54687624 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18 }, aid2 { 11, 27, 9, 4, 6, 9, 5, 8, 7, 10, 7, 12, 13, 11, 14, 15, 16, 19, 15, 17, 20, 18, 21, 16, 22, 23, 24, 18, 25, 26 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 41021, 10, -4 }, { -745, 10, -4 }, { -899, 10, -4 }, { 6283, 10, -4 }, { -2429, 10, -4 }, { -14442, 10, -4 }, { -1561, 10, -3 }, { 20189, 10, -4 }, { 5609, 10, -4 }, { 3086, 10, -4 }, { 27273, 10, -4 }, { -25785, 10, -4 }, { -28494, 10, -4 }, { 25523, 10, -4 }, { 20553, 10, -4 }, { 17058, 10, -4 }, { -38415, 10, -4 }, { -39776, 10, -4 }, { -3291, 10, -4 }, { -24954, 10, -4 }, { -29713, 10, -4 }, { 36281, 10, -4 }, { 25828, 10, -4 }, { 21354, 10, -4 }, { -47295, 10, -4 }, { -49686, 10, -4 }, { 44531, 10, -4 } }, y { { 7608, 10, -4 }, { 31257, 10, -4 }, { 8444, 10, -4 }, { -3308, 10, -4 }, { -14037, 10, -4 }, { 5463, 10, -4 }, { -854, 10, -3 }, { -4445, 10, -4 }, { 20846, 10, -4 }, { -27004, 10, -4 }, { 8348, 10, -4 }, { 13758, 10, -4 }, { -14313, 10, -4 }, { -17342, 10, -4 }, { 2003, 10, -3 }, { -28465, 10, -4 }, { 7767, 10, -4 }, { -6067, 10, -4 }, { -35795, 10, -4 }, { 24573, 10, -4 }, { -25111, 10, -4 }, { -18894, 10, -4 }, { 29516, 10, -4 }, { -38453, 10, -4 }, { 14037, 10, -4 }, { -10523, 10, -4 }, { 16682, 10, -4 } }, z { { 3, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342778800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491814, 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 { 30759, 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 17474107597199127503", "10608611 8 18335980870503643997", "10967382 1 18410855477381994439", "10980938 120 18410013225641965315", "11132069 177 18409724066974062961", "11471102 20 18410288091033272679", "11578080 2 17024861546861354118", "116883 192 17981044107104682631", "12553582 1 17978232655989023411", "13132413 78 18413671305349611173", "13140716 1 18338235938423724275", "13380535 76 18335982064061778450", "138480 1 18338516318463069538", "13897977 150 18410008836459669415", "14790565 3 18337684125653499164", "15196674 1 18410855442953619335", "15309172 13 18339370780652677251", "15442244 35 18196092136236644835", "15536298 74 18343584010415738198", "16945 1 18194683897895944295", "193761 8 18050286960102737796", "19591789 44 18338519762942737286", "20510252 161 17838905076595043249", "20645477 70 18340763741963907215", "20905425 154 18269277867732867228", "21267235 1 18339370664515012847", "21421861 104 17898568674716386258", "21501502 16 18339359669688437227", "221490 88 18336837419947773619", "23184049 29 17977380538719482914", "2334 1 18410855468739390275", "23402539 116 18271800272372428566", "23419403 2 15882563502063898992", "23463225 33 18408884014320599242", "23557571 272 17409089098224842494", "23559900 14 18123743154728170018", "238 59 17829846041474849077", "25 1 18335699463898367391", "2748010 2 18410573976587987878", "335352 9 17978228257936698781", "34934 24 18412256216746699887", "352729 6 17833834146000019939", "5104073 3 18410294675455580035", "528886 8 18411695508555223600", "53812653 166 18341610451331135896", "54173680 148 17041480514686265794", "589210 1 17977945679111363488", "7364860 26 18341050726766447327", "7832392 63 18341050714303233233", "81228 2 17476643070648269227", "9709674 26 18409733963043540571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 571, 10, -2 }, { 313, 10, -2 }, { 6, 10, -1 }, { 246, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -32, 10, -2 }, { 0, 10, 0 }, { -14, 10, -1 }, { 0, 10, 0 }, { 2, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 819672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 -0.15", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "3 0.29", "4 -0.15", "6 -0.15", "8 0.03", "9 0.56" } }, { 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 { 0, 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 { "6", "1 1 donor", "1 2 acceptor", "5 3 4 5 6 7 rings", "6 3 4 8 9 11 15 rings", "6 4 5 8 10 14 16 rings", "6 6 7 12 13 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }