PC-Compounds ::= { { id { id cid 53316318 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { f, o, o, n, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 25, 18, 26, 22, 27, 5, 9, 13, 10, 9, 16, 8, 9, 10, 11, 12, 14, 15, 17, 16, 28, 19, 20, 29, 30, 31, 18, 32, 33, 21, 34, 22, 23, 35, 24, 36, 22, 37, 25, 38, 25, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 77857, 10, -4 }, { -49824, 10, -4 }, { -6209, 10, -3 }, { 22668, 10, -4 }, { 15974, 10, -4 }, { 18489, 10, -4 }, { 1593, 10, -4 }, { -8876, 10, -4 }, { 14568, 10, -4 }, { 3159, 10, -4 }, { -22584, 10, -4 }, { -5422, 10, -4 }, { 36599, 10, -4 }, { -7328, 10, -4 }, { -29697, 10, -4 }, { 8028, 10, -4 }, { -28742, 10, -4 }, { -42972, 10, -4 }, { 43782, 10, -4 }, { 43353, 10, -4 }, { -42016, 10, -4 }, { -49131, 10, -4 }, { 57719, 10, -4 }, { 5729, 10, -3 }, { 64473, 10, -4 }, { -49233, 10, -4 }, { -67638, 10, -4 }, { -13013, 10, -4 }, { -14017, 10, -4 }, { -3058, 10, -4 }, { -13261, 10, -4 }, { -24981, 10, -4 }, { 10862, 10, -4 }, { -23328, 10, -4 }, { 3909, 10, -3 }, { 3804, 10, -3 }, { -46145, 10, -4 }, { 63328, 10, -4 }, { 62554, 10, -4 }, { -53412, 10, -4 }, { -38907, 10, -4 }, { -55184, 10, -4 }, { -68008, 10, -4 }, { -62464, 10, -4 }, { -7799, 10, -3 } }, y { { -4153, 10, -4 }, { -7819, 10, -4 }, { -4067, 10, -4 }, { -3592, 10, -4 }, { -14569, 10, -4 }, { 19052, 10, -4 }, { 2471, 10, -4 }, { 11412, 10, -4 }, { 6908, 10, -4 }, { -10827, 10, -4 }, { 7404, 10, -4 }, { 24183, 10, -4 }, { -3732, 10, -4 }, { -20504, 10, -4 }, { 1641, 10, -4 }, { 2734, 10, -3 }, { 9297, 10, -4 }, { -2226, 10, -4 }, { 8039, 10, -4 }, { -15644, 10, -4 }, { 5427, 10, -4 }, { -334, 10, -4 }, { 7897, 10, -4 }, { -15785, 10, -4 }, { -4015, 10, -4 }, { -22016, 10, -4 }, { -1787, 10, -4 }, { 31638, 10, -4 }, { -2242, 10, -3 }, { -30131, 10, -4 }, { -16791, 10, -4 }, { 13, 10, -3 }, { 37254, 10, -4 }, { 1377, 10, -3 }, { 17449, 10, -4 }, { -2496, 10, -3 }, { 7197, 10, -4 }, { 17029, 10, -4 }, { -25052, 10, -4 }, { -26841, 10, -4 }, { -25301, 10, -4 }, { -24944, 10, -4 }, { 8892, 10, -4 }, { -7621, 10, -4 }, { -5346, 10, -4 } }, z { { 33, 10, -3 }, { 18984, 10, -4 }, { -5672, 10, -4 }, { -1862, 10, -4 }, { -5825, 10, -4 }, { 5545, 10, -4 }, { -711, 10, -4 }, { 1857, 10, -4 }, { 1313, 10, -4 }, { -51, 10, -2 }, { -55, 10, -4 }, { 6277, 10, -4 }, { -1294, 10, -4 }, { -8801, 10, -4 }, { 10469, 10, -4 }, { 7887, 10, -4 }, { -12426, 10, -4 }, { 8623, 10, -4 }, { -3395, 10, -4 }, { 1364, 10, -4 }, { -14273, 10, -4 }, { -3749, 10, -4 }, { -2838, 10, -4 }, { 192, 10, -3 }, { -181, 10, -4 }, { 2023, 10, -3 }, { -18614, 10, -4 }, { 8461, 10, -4 }, { -355, 10, -4 }, { -11823, 10, -4 }, { -17212, 10, -4 }, { 20158, 10, -4 }, { 11322, 10, -4 }, { -20731, 10, -4 }, { -6063, 10, -4 }, { 3147, 10, -4 }, { -24144, 10, -4 }, { -46, 10, -2 }, { 4007, 10, -4 }, { 11338, 10, -4 }, { 21785, 10, -4 }, { 28923, 10, -4 }, { -21021, 10, -4 }, { -26307, 10, -4 }, { -18353, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ADE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1023994, 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 { 40713, 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 { "10 15 18334568080420971168", "10675989 125 17039786167584725245", "1100329 8 18272086157937764518", "11315181 36 17530971275774314781", "11578080 2 13480573909608628740", "11796584 16 17603302648323643019", "11963148 33 18272640251685570566", "12166972 35 18186525397765850668", "12236239 1 17132112468369523701", "12516196 113 18202558475704693392", "13140716 1 18129662040452282394", "13862211 1 18272930505695544414", "13911987 19 18411144648934857908", "14068700 675 17704065210045956169", "14849402 71 16271353240681824304", "14856354 85 15554445231963546765", "15131766 46 13540739194877154986", "15324884 4 17972017383673114133", "15927050 60 17554318503864489628", "17492 89 17983014445544620526", "1813 80 17846791688601747988", "18222031 100 18273205396134137936", "18681886 176 17631718457276360535", "19489759 90 16660365865651613877", "20028762 73 17561075929965614167", "21033648 29 18335966623681034853", "21236236 1 18271527481266365033", "21267235 1 18341339903748108806", "21623969 137 18413114952508349310", "21641784 216 18263661601399984964", "21682296 61 18127416657346793486", "21792961 116 18261108535441537950", "23402539 116 18060133202741172284", "23522609 53 17987263138203987072", "23559900 14 17821725070278213445", "23569943 247 16915400792272363062", "249057 3 16515405175400113055", "283562 15 18200031720627271264", "314194 84 18272651242405626826", "3178227 256 18341339963329245835", "335352 9 18272081717326553549", "34797466 226 16878235220082348700", "5104073 3 18127129680980453722", "57527295 17 18192407725208465125", "6009941 240 17530966886391779899", "7495541 125 18261402194755391432", "9849439 229 13970634879494061107", "9862886 166 17894917338281955426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52169, 10, -2 }, { 1673, 10, -2 }, { 213, 10, -2 }, { 134, 10, -2 }, { 83, 10, -1 }, { 43, 10, -2 }, { 18, 10, -2 }, { -587, 10, -2 }, { -168, 10, -2 }, { 37, 10, -2 }, { 64, 10, -2 }, { -295, 10, -2 }, { -34, 10, -2 }, { 114, 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 { 116302, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1, 5, 4, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 0.11", "12 -0.15", "13 -0.02", "14 0.18", "15 -0.15", "16 0.16", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.19", "26 0.28", "27 0.28", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.59", "5 -0.71", "6 -0.57", "9 0.11" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 4 6 9 cation", "5 4 5 7 9 10 rings", "6 11 15 17 18 21 22 rings", "6 13 19 20 23 24 25 rings", "6 6 7 8 9 12 16 rings" } } }, count { heavy-atom 27, 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 } } }