PC-Compounds ::= { { id { id cid 5361323 }, 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 }, element { cl, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 23, 18, 14, 17, 7, 9, 28, 17, 38, 39, 8, 24, 25, 10, 26, 27, 11, 12, 17, 29, 30, 13, 14, 15, 16, 18, 31, 19, 20, 32, 21, 33, 22, 22, 34, 23, 35, 23, 36, 37 }, order { single, single, double, double, 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, double, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 12, right 11, rtop 13, rbottom 14, 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, 39 }, conformers { { x { { 40806, 10, -4 }, { -4461, 10, -4 }, { 29898, 10, -4 }, { -59031, 10, -4 }, { -10591, 10, -4 }, { -60645, 10, -4 }, { -15517, 10, -4 }, { -30623, 10, -4 }, { 2459, 10, -4 }, { -38661, 10, -4 }, { 7123, 10, -4 }, { 11955, 10, -4 }, { -1494, 10, -4 }, { 2186, 10, -3 }, { 14662, 10, -4 }, { 17916, 10, -4 }, { -53673, 10, -4 }, { 3615, 10, -4 }, { 26469, 10, -4 }, { 23628, 10, -4 }, { 26881, 10, -4 }, { 17688, 10, -4 }, { 29737, 10, -4 }, { -10787, 10, -4 }, { -13375, 10, -4 }, { -32885, 10, -4 }, { -33931, 10, -4 }, { -17181, 10, -4 }, { -36461, 10, -4 }, { -35862, 10, -4 }, { -12185, 10, -4 }, { 9959, 10, -4 }, { 15766, 10, -4 }, { 37049, 10, -4 }, { 25758, 10, -4 }, { 31568, 10, -4 }, { 21051, 10, -4 }, { -70778, 10, -4 }, { -56004, 10, -4 } }, y { { 43526, 10, -4 }, { -49251, 10, -4 }, { -7348, 10, -4 }, { 13715, 10, -4 }, { 1176, 10, -4 }, { 2387, 10, -4 }, { 14719, 10, -4 }, { 1486, 10, -3 }, { -1977, 10, -4 }, { 8063, 10, -4 }, { -14538, 10, -4 }, { 9299, 10, -4 }, { -2615, 10, -3 }, { -16561, 10, -4 }, { 14716, 10, -4 }, { 14168, 10, -4 }, { 8584, 10, -4 }, { -3848, 10, -3 }, { -30705, 10, -4 }, { 25357, 10, -4 }, { 24809, 10, -4 }, { -40774, 10, -4 }, { 30405, 10, -4 }, { 20066, 10, -4 }, { 2018, 10, -3 }, { 9967, 10, -4 }, { 25273, 10, -4 }, { -633, 10, -3 }, { 12898, 10, -4 }, { -2495, 10, -4 }, { -25183, 10, -4 }, { 10877, 10, -4 }, { 9897, 10, -4 }, { -32524, 10, -4 }, { 29616, 10, -4 }, { 28638, 10, -4 }, { -51063, 10, -4 }, { 1908, 10, -4 }, { -1861, 10, -4 } }, z { { -244, 10, -3 }, { 1603, 10, -4 }, { -2128, 10, -4 }, { 7678, 10, -4 }, { 3732, 10, -4 }, { -12253, 10, -4 }, { 4527, 10, -4 }, { 6848, 10, -4 }, { 1734, 10, -4 }, { -4254, 10, -4 }, { 814, 10, -4 }, { 696, 10, -4 }, { 1725, 10, -4 }, { -1238, 10, -4 }, { -1174, 10, -3 }, { 12193, 10, -4 }, { -2103, 10, -4 }, { 749, 10, -4 }, { -2188, 10, -4 }, { -12716, 10, -4 }, { 11219, 10, -4 }, { -1221, 10, -4 }, { -1236, 10, -4 }, { 12845, 10, -4 }, { -4735, 10, -4 }, { 16412, 10, -4 }, { 7856, 10, -4 }, { 5353, 10, -4 }, { -1385, 10, -3 }, { -5149, 10, -4 }, { 3166, 10, -4 }, { -20753, 10, -4 }, { 21952, 10, -4 }, { -3671, 10, -4 }, { -22487, 10, -4 }, { 20248, 10, -4 }, { -1914, 10, -4 }, { -12086, 10, -4 }, { -20219, 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 "0051CEAB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 665287, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17834115242972629522", "1100329 8 18412263943767710530", "11045515 52 17687472260489344065", "11582403 64 16843577596063700264", "12730499 353 18337404811229331297", "13004483 165 16968021039074961729", "13140716 1 18409729581891614147", "13533116 47 18341333289414317409", "138480 1 18194403277522760585", "13955234 65 18410018697873626881", "15842332 3 17844544205931607737", "18785283 64 18335697217556501585", "19427546 62 18337390547489999185", "20642791 105 17833263499570965728", "20645477 70 18261116240702641809", "2255824 54 18339644438688643177", "23559900 14 18264486196591808241", "23929065 36 17334482200356822576", "266924 87 17836082652001271806", "3178227 256 18338249171223251155", "3380486 145 17545053606070894176", "4409770 3 17761772171005552010", "46194498 28 17895200939953182685", "59755656 520 18265891543903314116", "6025842 7 18410854348333213965", "6443956 14 18122345670584268861", "81228 2 17043763642286190370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44622, 10, -2 }, { 88, 10, -1 }, { 627, 10, -2 }, { 99, 10, -2 }, { 1813, 10, -2 }, { 706, 10, -2 }, { -5, 10, -2 }, { -1055, 10, -2 }, { -127, 10, -2 }, { -604, 10, -2 }, { -13, 10, -2 }, { -5, 10, -2 }, { -6, 10, -1 }, { -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 { 943108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2501, 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 { 2, 25, 13, 19, 28, 7, 11, 22, 17, 29, 16, 27, 8, 4, 20, 1, 9, 18, 5, 15, 14, 24, 26, 12, 10, 23, 3, 6, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.06", "11 0.01", "12 0.03", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 0.57", "18 0.15", "19 -0.14", "2 -0.15", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "28 0.4", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.57", "5 -0.87", "6 -0.8", "7 0.37", "9 0.07" } }, { 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 { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "6 11 13 14 18 19 22 rings", "6 12 15 16 20 21 23 rings" } } }, count { heavy-atom 23, 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 6 } } }