PC-Compounds ::= { { id { id cid 9548709 }, 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 }, element { s, s, s, s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 5, 7, 8, 15, 6, 9, 10, 16, 27, 28, 37, 38, 23, 27, 24, 28, 15, 17, 19, 16, 18, 20, 21, 22, 18, 29, 30, 25, 31, 26, 32, 23, 33, 24, 34, 25, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, double, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 13, lbottom 29, right 18, rtop 14, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { -25146, 10, -4 }, { 25127, 10, -4 }, { -22463, 10, -4 }, { 22474, 10, -4 }, { -40255, 10, -4 }, { 40235, 10, -4 }, { -25184, 10, -4 }, { -15739, 10, -4 }, { 25165, 10, -4 }, { 15717, 10, -4 }, { -35492, 10, -4 }, { 355, 10, -2 }, { -13944, 10, -4 }, { 14022, 10, -4 }, { -2275, 10, -3 }, { 2274, 10, -3 }, { -6232, 10, -4 }, { 622, 10, -3 }, { -12319, 10, -4 }, { 12318, 10, -4 }, { -2993, 10, -3 }, { 29924, 10, -4 }, { -28304, 10, -4 }, { 28305, 10, -4 }, { -19498, 10, -4 }, { 19501, 10, -4 }, { -29857, 10, -4 }, { 29866, 10, -4 }, { -11073, 10, -4 }, { 11093, 10, -4 }, { -5716, 10, -4 }, { 5712, 10, -4 }, { -36863, 10, -4 }, { 36855, 10, -4 }, { -18199, 10, -4 }, { 18208, 10, -4 }, { -47508, 10, -4 }, { 47489, 10, -4 } }, y { { -13993, 10, -4 }, { -14003, 10, -4 }, { 44926, 10, -4 }, { 44916, 10, -4 }, { -2019, 10, -3 }, { -20203, 10, -4 }, { -2938, 10, -4 }, { -24974, 10, -4 }, { -2946, 10, -4 }, { -2498, 10, -3 }, { 21189, 10, -4 }, { 21175, 10, -4 }, { -13124, 10, -4 }, { -12999, 10, -4 }, { -7323, 10, -4 }, { -7332, 10, -4 }, { -25051, 10, -4 }, { -25055, 10, -4 }, { -7501, 10, -4 }, { -7508, 10, -4 }, { 4102, 10, -4 }, { 4091, 10, -4 }, { 9727, 10, -4 }, { 9716, 10, -4 }, { 3924, 10, -4 }, { 3915, 10, -4 }, { 31225, 10, -4 }, { 31213, 10, -4 }, { -34547, 10, -4 }, { -34532, 10, -4 }, { -1192, 10, -3 }, { -11946, 10, -4 }, { 8644, 10, -4 }, { 8632, 10, -4 }, { 8182, 10, -4 }, { 8173, 10, -4 }, { -13646, 10, -4 }, { -13661, 10, -4 } }, z { { -19253, 10, -4 }, { 19257, 10, -4 }, { 10463, 10, -4 }, { -10463, 10, -4 }, { -19037, 10, -4 }, { 19047, 10, -4 }, { -2869, 10, -3 }, { -20652, 10, -4 }, { 28694, 10, -4 }, { 20653, 10, -4 }, { 16507, 10, -4 }, { -16501, 10, -4 }, { 5909, 10, -4 }, { -5945, 10, -4 }, { -3222, 10, -4 }, { 3225, 10, -4 }, { 2638, 10, -4 }, { -2641, 10, -4 }, { 1857, 10, -3 }, { -18572, 10, -4 }, { 309, 10, -4 }, { -304, 10, -4 }, { 1297, 10, -3 }, { -12965, 10, -4 }, { 221, 10, -2 }, { -22099, 10, -4 }, { 13887, 10, -4 }, { -13884, 10, -4 }, { 4783, 10, -4 }, { -4803, 10, -4 }, { 25965, 10, -4 }, { -25944, 10, -4 }, { -6734, 10, -4 }, { 6743, 10, -4 }, { 32017, 10, -4 }, { -32017, 10, -4 }, { -17696, 10, -4 }, { 17709, 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 "0091B3A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78677, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71181, 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 { "10764073 3 11308177527057568711", "10871710 139 17984162588712451741", "11640471 11 18410858758663350434", "12166972 35 18191838258629599679", "12549972 3 15647320893109354440", "12633257 1 17025458598812686609", "12655364 131 17608054824369624808", "12788726 201 18272373135263596415", "13122387 1 17760111534754917736", "17876694 64 18122311710335823427", "17980427 23 18339911650464086050", "19930381 70 15607102286932083796", "20642791 239 17838333348150474911", "20764821 26 15391493562758025197", "21860390 5 17258517543410266077", "21864079 5 18338816562083061733", "238918 7 16247145971203360033", "3493558 16 17545823487369489536", "5262128 65 13973407851106248651", "57100710 29 18342742866619067889", "5895379 119 18200317602224499260", "7288768 16 17610087889334932532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54645, 10, -2 }, { 662, 10, -2 }, { 49, 10, -1 }, { 298, 10, -2 }, { 0, 10, 0 }, { 68, 10, -1 }, { 0, 10, 0 }, { 303, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -118, 10, -2 }, { -454, 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 { 1139656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 19, 25, 31, 7, 4, 24, 16, 35, 30, 14, 2, 20, 29, 15, 12, 3, 34, 27, 18, 10, 28, 32, 11, 37, 23, 26, 13, 6, 33, 21, 9, 8, 17, 5, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.49", "10 -0.65", "11 -0.48", "12 -0.48", "13 0.03", "14 0.03", "15 -0.01", "16 -0.01", "17 -0.18", "18 -0.18", "19 -0.15", "2 1.49", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.18", "25 -0.15", "26 -0.15", "27 0.57", "28 0.57", "29 0.15", "3 -0.27", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.5", "4 -0.27", "5 -0.68", "6 -0.68", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { 6, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 7 8 anion", "4 2 6 9 10 anion", "6 13 15 19 21 23 25 rings", "6 14 16 20 22 24 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }