PC-Compounds ::= { { id { id cid 101106 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 32, 10, 7, 8, 11, 5, 6, 9, 10, 7, 17, 18, 8, 19, 20, 21, 22, 23, 24, 12, 13, 25, 26, 27, 14, 28, 15, 29, 16, 30, 16, 31, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 31, 32, 33 }, conformers { { x { { -1615, 10, -4 }, { 10306, 10, -4 }, { 30094, 10, -4 }, { 2415, 10, -4 }, { 9217, 10, -4 }, { 9618, 10, -4 }, { 24518, 10, -4 }, { 24887, 10, -4 }, { -12722, 10, -4 }, { 4307, 10, -4 }, { 44707, 10, -4 }, { -20402, 10, -4 }, { -18671, 10, -4 }, { -34131, 10, -4 }, { -324, 10, -2 }, { -4013, 10, -3 }, { 6426, 10, -4 }, { 5657, 10, -4 }, { 6191, 10, -4 }, { 7389, 10, -4 }, { 2784, 10, -3 }, { 28302, 10, -4 }, { 29051, 10, -4 }, { 27885, 10, -4 }, { 48623, 10, -4 }, { 4846, 10, -3 }, { 48891, 10, -4 }, { -15957, 10, -4 }, { -13195, 10, -4 }, { -40154, 10, -4 }, { -37084, 10, -4 }, { -511, 10, -4 }, { -50821, 10, -4 } }, y { { -17575, 10, -4 }, { -23884, 10, -4 }, { 9611, 10, -4 }, { -961, 10, -4 }, { 1222, 10, -4 }, { 8024, 10, -4 }, { 338, 10, -4 }, { 668, 10, -3 }, { 1547, 10, -4 }, { -15365, 10, -4 }, { 9003, 10, -4 }, { -6015, 10, -4 }, { 11371, 10, -4 }, { -3737, 10, -4 }, { 13648, 10, -4 }, { 6094, 10, -4 }, { 11127, 10, -4 }, { -6035, 10, -4 }, { 6001, 10, -4 }, { 18592, 10, -4 }, { -9924, 10, -4 }, { 2976, 10, -4 }, { 13825, 10, -4 }, { -334, 10, -3 }, { 11622, 10, -4 }, { -941, 10, -4 }, { 16277, 10, -4 }, { -13763, 10, -4 }, { 17463, 10, -4 }, { -9629, 10, -4 }, { 21284, 10, -4 }, { -26857, 10, -4 }, { 7861, 10, -4 } }, z { { 16738, 10, -4 }, { -1639, 10, -4 }, { -2926, 10, -4 }, { 416, 10, -4 }, { -13342, 10, -4 }, { 10795, 10, -4 }, { -1281, 10, -3 }, { 10459, 10, -4 }, { -628, 10, -4 }, { 4747, 10, -4 }, { -2994, 10, -4 }, { -9441, 10, -4 }, { 7244, 10, -4 }, { -10391, 10, -4 }, { 6296, 10, -4 }, { -2523, 10, -4 }, { -17213, 10, -4 }, { -20766, 10, -4 }, { 21023, 10, -4 }, { 8749, 10, -4 }, { -1088, 10, -3 }, { -2277, 10, -3 }, { 17671, 10, -4 }, { 1379, 10, -3 }, { -12886, 10, -4 }, { -319, 10, -4 }, { 4053, 10, -4 }, { -15622, 10, -4 }, { 14338, 10, -4 }, { -17246, 10, -4 }, { 12438, 10, -4 }, { 19712, 10, -4 }, { -3254, 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 "00018AF200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 423631, 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 { 30502, 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 { "10219947 1 17385997360490113012", "10922049 32 18410015459209666562", "11031198 65 18409454656797766121", "12119455 92 17312816091486114332", "12138202 97 18268997664330389094", "12251169 10 12179842818500551356", "12326174 3 17096082468221471547", "12491281 212 18342741814320263043", "12932764 1 18200311018535415489", "13296909 8 12612749142517095367", "13705890 14 15985104128348153916", "14943859 89 18343866632074766432", "14993402 34 17822284734233272988", "15309172 13 17458343052344289489", "15375462 478 14129055928288499319", "15775835 57 18341614785090365353", "15852999 172 18113903770714677170", "16945 1 18201428224900729051", "1813 80 17758674451993755586", "18175812 5 12757146900628086132", "18186145 218 18410862044587482964", "200 152 14333136269073080468", "201361 129 18340208462341775057", "204376 136 17749393697438488472", "20671657 53 14979689796788951256", "21296965 67 11527955547061983154", "21501502 16 18058165038356831623", "21524375 3 18261110798467270646", "23175994 123 13758362188785914313", "23402539 116 18342452660432949372", "23402655 69 17346601829177141905", "23419403 2 16554525991599244203", "23493267 7 17418375783606009895", "23526113 38 17988937669064174352", "23559900 14 17059784282807119726", "25 1 18411141316077132944", "2748010 2 17766541827114806113", "276578 36 18259703384950130426", "296302 2 15068336809012447005", "305870 269 18335701589827973074", "4340502 62 17968388870820481985", "474 4 18408891758157664228", "633830 44 18341896298595311348", "7364860 26 18057322790616864567", "8030462 33 18343012260422207773", "81228 2 17465381219542204090", "9981440 41 17337289227751632320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 648, 10, -2 }, { 161, 10, -2 }, { 132, 10, -2 }, { 21, 10, -2 }, { 6, 10, -1 }, { -14, 10, -2 }, { -261, 10, -2 }, { 172, 10, -2 }, { -1, 10, -2 }, { -49, 10, -2 }, { 29, 10, -2 }, { 28, 10, -2 }, { -33, 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 { 659588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1746, 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 { 2, 13, 11, 8, 15, 4, 10, 3, 14, 1, 5, 6, 9, 7, 12, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.65", "10 0.66", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "28 0.15", "29 0.15", "3 -0.81", "30 0.15", "31 0.15", "32 0.5", "33 0.15", "4 0.2", "7 0.27", "8 0.27", "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 { 32, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "3 1 2 10 anion", "6 3 4 5 6 7 8 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 1 } } }