PC-Compounds ::= { { id { id cid 135740 }, 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 }, element { o, o, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 6, 13, 9, 14, 10, 24, 25, 5, 6, 7, 10, 15, 16, 11, 9, 17, 9, 11, 12, 18, 19, 20, 21, 22, 23, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 31 }, conformers { { x { { 1699, 10, -3 }, { -27271, 10, -4 }, { 40754, 10, -4 }, { 7558, 10, -4 }, { 21072, 10, -4 }, { 6108, 10, -4 }, { -369, 10, -3 }, { -1784, 10, -3 }, { -16388, 10, -4 }, { 27456, 10, -4 }, { -6592, 10, -4 }, { -31357, 10, -4 }, { 15099, 10, -4 }, { -31898, 10, -4 }, { 20277, 10, -4 }, { 27636, 10, -4 }, { -263, 10, -3 }, { 21162, 10, -4 }, { 28229, 10, -4 }, { -8209, 10, -4 }, { -31285, 10, -4 }, { -38677, 10, -4 }, { -34722, 10, -4 }, { 44914, 10, -4 }, { 46807, 10, -4 }, { 10732, 10, -4 }, { 9201, 10, -4 }, { 25014, 10, -4 }, { -24201, 10, -4 }, { -40886, 10, -4 }, { -34348, 10, -4 } }, y { { -18607, 10, -4 }, { 14111, 10, -4 }, { 19726, 10, -4 }, { 3077, 10, -4 }, { 8941, 10, -4 }, { -10448, 10, -4 }, { 11281, 10, -4 }, { -7563, 10, -4 }, { 5961, 10, -4 }, { 14257, 10, -4 }, { -15769, 10, -4 }, { -13423, 10, -4 }, { -32573, 10, -4 }, { 21031, 10, -4 }, { 17072, 10, -4 }, { 15, 10, -2 }, { 21834, 10, -4 }, { 22096, 10, -4 }, { 6232, 10, -4 }, { -26212, 10, -4 }, { -24318, 10, -4 }, { -957, 10, -3 }, { -11095, 10, -4 }, { 22621, 10, -4 }, { 12438, 10, -4 }, { -33716, 10, -4 }, { -376, 10, -2 }, { -372, 10, -2 }, { 27997, 10, -4 }, { 26643, 10, -4 }, { 13862, 10, -4 } }, z { { 368, 10, -4 }, { 3824, 10, -4 }, { -3697, 10, -4 }, { 43, 10, -2 }, { 6737, 10, -4 }, { 1207, 10, -4 }, { 5158, 10, -4 }, { -171, 10, -4 }, { 2923, 10, -4 }, { -6168, 10, -4 }, { -1028, 10, -4 }, { -2596, 10, -4 }, { -2859, 10, -4 }, { -7998, 10, -4 }, { 14081, 10, -4 }, { 11435, 10, -4 }, { 7555, 10, -4 }, { -10532, 10, -4 }, { -13598, 10, -4 }, { -3484, 10, -4 }, { -1452, 10, -4 }, { 458, 10, -3 }, { -12746, 10, -4 }, { -12539, 10, -4 }, { 62, 10, -4 }, { -1283, 10, -3 }, { 4871, 10, -4 }, { -3018, 10, -4 }, { -1145, 10, -3 }, { -5321, 10, -4 }, { -15882, 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 "0002123C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 499026, 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 { 25372, 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 { "10756046 5 18341327791070091311", "11206711 2 18269827778424215965", "11680986 33 18198052578143349098", "12173636 292 18194118753483689276", "13380535 21 18412551985490713705", "13380535 76 18409160013229870891", "14614273 12 18335698381761872149", "14648413 74 18265053535442844715", "15042514 8 17833270096930947810", "15219459 52 18125437510366761563", "15490181 7 17986374788547385434", "16945 1 18197205052494450299", "18186145 218 18200609076328381332", "193761 8 18340204098781875627", "20510252 161 18128260184269837168", "20511035 2 17985810567347168791", "20645476 183 17826226582466971518", "20645477 56 18053107504266497776", "20671657 1 18194689172015732484", "21501502 16 18412258407280416499", "21524375 3 18188769582232949152", "2334 1 18412822482462554387", "23366157 5 18114464461910978570", "23402539 116 18054223508124942382", "23419403 2 16473127612802164738", "23526113 38 17702401722051353552", "23526114 1 18412546487737519342", "23552423 10 18338797818972616491", "23559900 14 17983292634818861838", "2748010 2 18340768152626158059", "305870 269 18407760343928992662", "3071541 12 18195251022684236368", "3071541 158 18048599213996172166", "43471831 8 18410290358749982042", "53812653 8 18265611168305601954", "57177213 63 18408886277826509874", "7364860 26 18269557148192441746", "81228 2 17117468317422168082", "9999458 23 17900829249760257701" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27139, 10, -2 }, { 527, 10, -2 }, { 305, 10, -2 }, { 78, 10, -2 }, { 72, 10, -2 }, { 171, 10, -2 }, { 2, 10, -2 }, { -333, 10, -2 }, { 11, 10, -1 }, { 107, 10, -2 }, { 58, 10, -2 }, { 1, 10, -2 }, { -2, 10, -1 }, { 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 { 5495, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 161, 10, 0 } } } } }, 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 { 3, 18, 6, 14, 12, 17, 11, 13, 10, 2, 8, 9, 15, 1, 4, 5, 16, 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 { "18", "1 -0.36", "10 0.27", "11 -0.15", "12 0.14", "13 0.28", "14 0.28", "17 0.15", "2 -0.36", "20 0.15", "24 0.36", "25 0.36", "3 -0.99", "4 -0.14", "5 0.14", "6 0.08", "7 -0.15", "8 -0.14", "9 0.08" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 6 7 8 9 11 rings" } } }, count { heavy-atom 14, 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 } } }