PC-Compounds ::= { { id { id cid 11673493 }, 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 }, element { o, o, o, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 15, 13, 16, 14, 17, 10, 26, 27, 6, 7, 10, 18, 8, 19, 20, 9, 12, 9, 21, 22, 11, 23, 24, 13, 14, 25, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 18, 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 }, conformers { { x { { 15731, 10, -4 }, { 30474, 10, -4 }, { 17938, 10, -4 }, { -48, 10, -1 }, { -25068, 10, -4 }, { -27064, 10, -4 }, { -10387, 10, -4 }, { -13782, 10, -4 }, { -4023, 10, -4 }, { -34253, 10, -4 }, { 9646, 10, -4 }, { -311, 10, -3 }, { 16994, 10, -4 }, { 10662, 10, -4 }, { 14673, 10, -4 }, { 3876, 10, -3 }, { 1081, 10, -3 }, { -26547, 10, -4 }, { -35399, 10, -4 }, { -29199, 10, -4 }, { -1342, 10, -3 }, { -12304, 10, -4 }, { -32037, 10, -4 }, { -33106, 10, -4 }, { -8527, 10, -4 }, { -50549, 10, -4 }, { -48966, 10, -4 }, { 12798, 10, -4 }, { 6836, 10, -4 }, { 2418, 10, -3 }, { 37334, 10, -4 }, { 36643, 10, -4 }, { 49191, 10, -4 }, { 18116, 10, -4 }, { 3479, 10, -4 }, { 6339, 10, -4 } }, y { { 22756, 10, -4 }, { -71, 10, -3 }, { -24982, 10, -4 }, { -7237, 10, -4 }, { -254, 10, -4 }, { 1389, 10, -3 }, { -23, 10, -2 }, { 21322, 10, -4 }, { 10009, 10, -4 }, { -10499, 10, -4 }, { 10761, 10, -4 }, { -14097, 10, -4 }, { -1106, 10, -4 }, { -13444, 10, -4 }, { 32354, 10, -4 }, { 66, 10, -3 }, { -37122, 10, -4 }, { -4, 10, -4 }, { 19235, 10, -4 }, { 13328, 10, -4 }, { 25975, 10, -4 }, { 28824, 10, -4 }, { -20589, 10, -4 }, { -10687, 10, -4 }, { -23278, 10, -4 }, { 1875, 10, -4 }, { -6514, 10, -4 }, { 27686, 10, -4 }, { 39604, 10, -4 }, { 37736, 10, -4 }, { -7791, 10, -4 }, { 10054, 10, -4 }, { 77, 10, -3 }, { -45268, 10, -4 }, { -3903, 10, -3 }, { -37398, 10, -4 } }, z { { -471, 10, -3 }, { -4979, 10, -4 }, { -758, 10, -4 }, { 998, 10, -4 }, { 3985, 10, -4 }, { -1858, 10, -4 }, { 1442, 10, -4 }, { 16, 10, -3 }, { -686, 10, -4 }, { -2494, 10, -4 }, { -2796, 10, -4 }, { 1501, 10, -4 }, { -2881, 10, -4 }, { -747, 10, -4 }, { 5809, 10, -4 }, { 6534, 10, -4 }, { 1479, 10, -4 }, { 1487, 10, -3 }, { 2822, 10, -4 }, { -12629, 10, -4 }, { 10061, 10, -4 }, { -7658, 10, -4 }, { 1138, 10, -4 }, { -13391, 10, -4 }, { 3399, 10, -4 }, { -2774, 10, -4 }, { 11118, 10, -4 }, { 15542, 10, -4 }, { 346, 10, -3 }, { 64, 10, -2 }, { 13343, 10, -4 }, { 11733, 10, -4 }, { 3252, 10, -4 }, { 1055, 10, -4 }, { -6434, 10, -4 }, { 11475, 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 "00B21F9500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 730304, 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 { 35612, 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 { "10967382 1 18410294739268132846", "11471102 20 18410291458403735757", "11806522 49 18410572907362696751", "12382932 28 18266455395762417792", "13140716 1 18193840572488223843", "13380535 76 18334015007710941826", "14178342 30 18268143167401423752", "14251717 144 18411138077835367535", "14787075 74 17773581918252275760", "14790565 3 18338251456135939244", "15207287 21 17967532380478188322", "15442244 35 18051134692405497201", "15536298 74 18270117886111267526", "16945 1 18409739460152591471", "193761 8 17617660956212281804", "19591789 44 18122347036637368871", "200 152 18272643563547310365", "20028762 73 18057042630159317735", "20511035 2 17753061775761232650", "20559304 39 18409169895938997831", "20645477 70 18335134341361550183", "20905425 154 18196373606971304726", "21501502 16 18193561068991049051", "2255824 54 18335709402405438461", "23184049 29 17760927338322883546", "2334 1 17833557068974803399", "23388829 49 18412537713003081231", "23402539 116 18340475746651776182", "23419403 2 17390463568311448828", "23463225 33 18261389993175075810", "23559900 14 17762608504840355754", "257057 1 18120930599272262959", "2748010 2 18122065303772307342", "34934 24 18267297634496167165", "43471831 8 18335980866188071482", "53812653 166 18341890749624145912", "7364860 26 18412545413810845065", "7832392 63 18196658384762216961", "81228 2 17326898374363655154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32726, 10, -2 }, { 563, 10, -2 }, { 351, 10, -2 }, { 69, 10, -2 }, { 355, 10, -2 }, { 79, 10, -2 }, { 3, 10, -2 }, { 85, 10, -2 }, { 34, 10, -2 }, { -192, 10, -2 }, { 28, 10, -2 }, { -13, 10, -2 }, { -9, 10, -2 }, { 9, 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 { 689852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1881, 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 { 4, 10, 19, 15, 8, 21, 20, 14, 11, 3, 17, 2, 16, 9, 13, 5, 18, 6, 12, 1, 7 } } } } }, 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 -0.36", "10 0.27", "11 0.08", "12 -0.15", "13 0.08", "14 0.08", "15 0.28", "16 0.28", "17 0.28", "2 -0.36", "25 0.15", "26 0.36", "27 0.36", "3 -0.36", "4 -0.99", "5 0.14", "7 -0.14", "8 0.14", "9 -0.14" } }, { 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 { 46, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 5 6 7 8 9 rings", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }