PC-Compounds ::= { { id { id cid 11128 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 12, 12, 14, 8, 25, 9, 26, 10, 27, 13, 34, 17, 9, 10, 18, 11, 19, 12, 20, 13, 21, 22, 23, 24, 15, 16, 17, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 12, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 10, below 22, parity clockwise, 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 }, conformers { { x { { -792, 10, -4 }, { -15987, 10, -4 }, { 31197, 10, -4 }, { 35119, 10, -4 }, { 4702, 10, -4 }, { 13272, 10, -4 }, { -21546, 10, -4 }, { 21131, 10, -4 }, { 23207, 10, -4 }, { 7317, 10, -4 }, { 11343, 10, -4 }, { -3656, 10, -4 }, { 12635, 10, -4 }, { -2672, 10, -3 }, { -27865, 10, -4 }, { -39533, 10, -4 }, { -23825, 10, -4 }, { 22587, 10, -4 }, { 24657, 10, -4 }, { 7052, 10, -4 }, { 10635, 10, -4 }, { -4084, 10, -4 }, { 21501, 10, -4 }, { 3818, 10, -4 }, { 39832, 10, -4 }, { 33962, 10, -4 }, { 4973, 10, -4 }, { -27184, 10, -4 }, { -20247, 10, -4 }, { -37488, 10, -4 }, { -41618, 10, -4 }, { -38542, 10, -4 }, { -48197, 10, -4 }, { 22468, 10, -4 } }, y { { 62, 10, -2 }, { -1103, 10, -3 }, { -1873, 10, -3 }, { 6436, 10, -4 }, { -29922, 10, -4 }, { 28073, 10, -4 }, { 22153, 10, -4 }, { -12306, 10, -4 }, { 2801, 10, -4 }, { -1638, 10, -3 }, { 10365, 10, -4 }, { -7586, 10, -4 }, { 25429, 10, -4 }, { -325, 10, -3 }, { -5791, 10, -4 }, { -7421, 10, -4 }, { 10957, 10, -4 }, { -15735, 10, -4 }, { 5317, 10, -4 }, { -1596, 10, -3 }, { 8513, 10, -4 }, { -9726, 10, -4 }, { 29561, 10, -4 }, { 30588, 10, -4 }, { -1584, 10, -3 }, { 4137, 10, -4 }, { -30527, 10, -4 }, { -16485, 10, -4 }, { -573, 10, -4 }, { -2149, 10, -4 }, { -18057, 10, -4 }, { -608, 10, -3 }, { -1619, 10, -4 }, { 26761, 10, -4 } }, z { { -188, 10, -4 }, { -426, 10, -3 }, { -6664, 10, -4 }, { 7005, 10, -4 }, { -272, 10, -4 }, { -982, 10, -3 }, { -3789, 10, -4 }, { 1175, 10, -4 }, { 77, 10, -4 }, { -395, 10, -3 }, { 6099, 10, -4 }, { 2047, 10, -4 }, { 4075, 10, -4 }, { 803, 10, -4 }, { 1583, 10, -3 }, { -6408, 10, -4 }, { -176, 10, -3 }, { 11493, 10, -4 }, { -1049, 10, -3 }, { -14904, 10, -4 }, { 16899, 10, -4 }, { 12786, 10, -4 }, { 8987, 10, -4 }, { 7996, 10, -4 }, { -3248, 10, -4 }, { 16382, 10, -4 }, { 943, 10, -3 }, { 1814, 10, -3 }, { 21737, 10, -4 }, { 19638, 10, -4 }, { -4773, 10, -4 }, { -17248, 10, -4 }, { -3051, 10, -4 }, { -12683, 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 "00002B7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57697, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66043, 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 { "10608611 8 18338792317214260877", "10967382 1 18339639061257758724", "11471102 20 18412539899500195951", "11471102 22 18263094343266414779", "12696612 119 18411427197743030209", "13140716 1 17978507868976730794", "13294875 104 16813447386890784597", "13380535 76 18197209467726137762", "14250199 8 18411417358231457093", "14251717 144 18341044207322538247", "14648413 74 18335421249023711793", "15309172 13 18339928228636993307", "15775835 57 18059575840518792113", "16945 1 18337677519676455186", "17844478 74 18261688020855525203", "17990270 104 18409727335444123217", "18186145 218 18059864947647437754", "193761 8 17907295808039354306", "200 152 17917700310864169207", "20559304 39 18410293657010480604", "20645477 70 18336258055077233215", "21501502 16 18338231549267580873", "21524375 3 18127971021396338906", "2334 1 18411419479818603202", "23526114 1 18340765931853811518", "2748010 2 18339638932682975054", "3071541 158 18408890620365532956", "5084963 1 18131346453447812251", "63268167 104 18273215291759860986", "7364860 26 18342456001685325408", "7832392 63 18197213642545255625", "81228 2 17690288109984239576", "8809292 202 18046913679671351666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30966, 10, -2 }, { 536, 10, -2 }, { 285, 10, -2 }, { 93, 10, -2 }, { 189, 10, -2 }, { 6, 10, -1 }, { -21, 10, -2 }, { -55, 10, -2 }, { 0, 10, 0 }, { -145, 10, -2 }, { 52, 10, -2 }, { 36, 10, -2 }, { 5, 10, -2 }, { 34, 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 { 627664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1768, 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 "2012.02.08" }, value ivec { 1, 9, 8, 3, 4, 7, 2, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.48", "17 0.36", "2 -0.56", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "34 0.4", "4 -0.68", "5 -0.68", "6 -0.68", "7 -0.56", "8 0.28", "9 0.28" } }, { 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 { 42, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 14 15 16 hydrophobe", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }