PC-Compounds ::= { { id { id cid 33471 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 3, 4, 6, 7, 8, 24, 5, 15, 16, 7, 10, 8, 17, 18, 9, 11, 19, 20, 21, 22, 10, 12, 23, 13, 25, 14, 26, 14, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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, 28 }, conformers { { x { { -4244, 10, -4 }, { -31561, 10, -4 }, { -12996, 10, -4 }, { -8674, 10, -4 }, { -23856, 10, -4 }, { 9414, 10, -4 }, { -22988, 10, -4 }, { -35299, 10, -4 }, { 1375, 10, -3 }, { 232, 10, -3 }, { 18388, 10, -4 }, { 27437, 10, -4 }, { 31913, 10, -4 }, { 36397, 10, -4 }, { -17264, 10, -4 }, { -6916, 10, -4 }, { -28185, 10, -4 }, { -19477, 10, -4 }, { -26571, 10, -4 }, { -23714, 10, -4 }, { -40125, 10, -4 }, { -42921, 10, -4 }, { 2123, 10, -4 }, { -40147, 10, -4 }, { 15078, 10, -4 }, { 31053, 10, -4 }, { 39017, 10, -4 }, { 46951, 10, -4 } }, y { { 3334, 10, -4 }, { -7894, 10, -4 }, { 14685, 10, -4 }, { -9685, 10, -4 }, { 16155, 10, -4 }, { 3877, 10, -4 }, { -13489, 10, -4 }, { 6055, 10, -4 }, { -9282, 10, -4 }, { -17657, 10, -4 }, { 14683, 10, -4 }, { -1175, 10, -3 }, { 11994, 10, -4 }, { -1028, 10, -4 }, { 1346, 10, -3 }, { 23773, 10, -4 }, { 26195, 10, -4 }, { 15532, 10, -4 }, { -10828, 10, -4 }, { -24421, 10, -4 }, { 7031, 10, -4 }, { 8737, 10, -4 }, { -28424, 10, -4 }, { -13402, 10, -4 }, { 24905, 10, -4 }, { -21879, 10, -4 }, { 20218, 10, -4 }, { -2897, 10, -4 } }, z { { -3616, 10, -4 }, { 5765, 10, -4 }, { -6024, 10, -4 }, { -2962, 10, -4 }, { 4611, 10, -4 }, { -1587, 10, -4 }, { -4707, 10, -4 }, { 3283, 10, -4 }, { 357, 10, -4 }, { -542, 10, -4 }, { -1271, 10, -4 }, { 267, 10, -3 }, { 104, 10, -3 }, { 2982, 10, -4 }, { -16045, 10, -4 }, { -6187, 10, -4 }, { 3694, 10, -4 }, { 14656, 10, -4 }, { -14726, 10, -4 }, { -4073, 10, -4 }, { -6521, 10, -4 }, { 10699, 10, -4 }, { 496, 10, -4 }, { 6123, 10, -4 }, { -2764, 10, -4 }, { 4208, 10, -4 }, { 1319, 10, -4 }, { 4764, 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 "000082BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 214006, 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 { 30574, 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 18410852127265597892", "10967382 1 18410855425805385734", "11132069 177 18412539920531927321", "11471102 22 18188788213494962011", "12251169 10 18410012113345617017", "12346645 44 18339361976080619920", "12382932 28 18340770338627355345", "12491281 212 18411427210501279872", "12696612 119 18335424568927644332", "12932764 1 17749384806940601326", "13140716 1 18337947879494055968", "13221675 6 18409166610442120598", "13380535 21 18411990126279650486", "13380535 76 18412261709957435759", "14144814 61 18410008836354115936", "14325111 11 18411136935242217388", "15219456 202 18131075883414412206", "15309172 13 18411984658670361443", "15442244 35 18267866077823516922", "15536298 74 18343021090843345710", "15775835 57 18341618130595537025", "16945 1 18338229496231112894", "17804303 29 18338803308225436558", "17844478 74 18040719151514562941", "18186145 218 18343586213770780452", "200 152 18200579376708138071", "20510252 161 18272936058782413697", "20525323 117 18341887528208568431", "20528008 55 18410851049666383637", "21267235 1 18410582794156125766", "21501502 16 18411134757788626990", "22445834 79 18261670389603552290", "2334 1 18409726279098511188", "23402539 116 18201147867212043471", "23463225 33 18335420162322769028", "2748010 2 17329984699297415526", "5104073 3 18410573989462256682", "53812653 166 18342733014338500928", "69090 78 18342451526529557847", "7364860 26 18199189486199109830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 583, 10, -2 }, { 19, 10, -1 }, { 72, 10, -2 }, { 13, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { 79, 10, -2 }, { 103, 10, -2 }, { -23, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { 3, 10, -2 }, { -21, 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 { 606484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, 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 0.05", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "2 -0.9", "23 0.15", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.26", "4 -0.33", "6 -0.15", "7 0.45", "8 0.27" } }, { 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 { 1, 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 cation", "1 2 cation", "1 2 donor", "5 1 4 6 9 10 rings", "6 6 9 11 12 13 14 rings", "7 1 2 3 4 5 7 8 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 } } }