PC-Compounds ::= { { id { id cid 57515357 }, 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 }, element { s, s, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25 }, aid2 { 23, 28, 28, 24, 26, 12, 15, 13, 27, 10, 11, 13, 27, 28, 40, 12, 14, 16, 29, 30, 18, 15, 17, 31, 32, 33, 20, 21, 19, 22, 19, 34, 35, 24, 36, 25, 37, 23, 38, 27, 26, 26, 39 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single } }, stereo { planar { left 22, ltop 17, lbottom 38, right 23, rtop 1, rbottom 27, 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, 40 }, conformers { { x { { 4691, 10, -3 }, { 66754, 10, -4 }, { 1155, 10, -3 }, { -3739, 10, -4 }, { -30024, 10, -4 }, { -48549, 10, -4 }, { 19269, 10, -4 }, { -25895, 10, -4 }, { 41349, 10, -4 }, { -15327, 10, -4 }, { -23057, 10, -4 }, { -17814, 10, -4 }, { -3888, 10, -3 }, { -2335, 10, -4 }, { -40675, 10, -4 }, { -17909, 10, -4 }, { 7858, 10, -4 }, { -7579, 10, -4 }, { 5247, 10, -4 }, { -5324, 10, -4 }, { -25707, 10, -4 }, { 2127, 10, -3 }, { 31076, 10, -4 }, { -535, 10, -4 }, { -20919, 10, -4 }, { -8333, 10, -4 }, { 2948, 10, -3 }, { 51837, 10, -4 }, { -32381, 10, -4 }, { -16535, 10, -4 }, { 193, 10, -4 }, { -42745, 10, -4 }, { -49549, 10, -4 }, { -9564, 10, -4 }, { 13101, 10, -4 }, { 858, 10, -4 }, { -35576, 10, -4 }, { 23152, 10, -4 }, { -26997, 10, -4 }, { 42276, 10, -4 } }, y { { 12188, 10, -4 }, { -7068, 10, -4 }, { -37716, 10, -4 }, { -48725, 10, -4 }, { 2654, 10, -3 }, { 1719, 10, -4 }, { 3293, 10, -4 }, { 6749, 10, -4 }, { -2415, 10, -4 }, { 15413, 10, -4 }, { -4687, 10, -4 }, { 25084, 10, -4 }, { 9042, 10, -4 }, { 14342, 10, -4 }, { 22309, 10, -4 }, { -1643, 10, -3 }, { 22759, 10, -4 }, { 33368, 10, -4 }, { 32247, 10, -4 }, { -21725, 10, -4 }, { -22044, 10, -4 }, { 21552, 10, -4 }, { 13476, 10, -4 }, { -32632, 10, -4 }, { -32954, 10, -4 }, { -38248, 10, -4 }, { 4403, 10, -4 }, { 158, 10, -4 }, { -7858, 10, -4 }, { -1826, 10, -4 }, { 7106, 10, -4 }, { 30017, 10, -4 }, { 21511, 10, -4 }, { 40723, 10, -4 }, { 38801, 10, -4 }, { -17504, 10, -4 }, { -1822, 10, -3 }, { 27968, 10, -4 }, { -37347, 10, -4 }, { -9151, 10, -4 } }, z { { -11581, 10, -4 }, { 1067, 10, -4 }, { -6407, 10, -4 }, { 13408, 10, -4 }, { 12508, 10, -4 }, { -491, 10, -3 }, { 13327, 10, -4 }, { -7301, 10, -4 }, { 8671, 10, -4 }, { -329, 10, -3 }, { -1588, 10, -3 }, { 6518, 10, -4 }, { -2816, 10, -4 }, { -8468, 10, -4 }, { 4282, 10, -4 }, { -807, 10, -3 }, { -3926, 10, -4 }, { 11208, 10, -4 }, { 5919, 10, -4 }, { -10924, 10, -4 }, { 2041, 10, -4 }, { -9437, 10, -4 }, { -4909, 10, -4 }, { -3667, 10, -4 }, { 9297, 10, -4 }, { 6443, 10, -4 }, { 671, 10, -3 }, { 185, 10, -4 }, { -20746, 10, -4 }, { -24197, 10, -4 }, { -16145, 10, -4 }, { -3249, 10, -4 }, { 10659, 10, -4 }, { 18959, 10, -4 }, { 9603, 10, -4 }, { -18798, 10, -4 }, { 4405, 10, -4 }, { -18027, 10, -4 }, { 17152, 10, -4 }, { 16204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D9D5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737787, 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 { 45706, 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 { "1100329 8 18411135878596002969", "11756154 5 18263644120481409818", "12156800 1 16737820988156591378", "12553582 1 17548135987986799510", "12633257 1 17982478149920393763", "12712778 12 18266441265778709840", "12788726 201 18201449098416121913", "13140716 1 18198625621876473257", "13631057 29 17832149690392759116", "13726171 33 17835840677839244052", "14251757 5 18265626561774307100", "14725015 67 18339919432950432099", "14866123 147 18410578422269932155", "15420108 30 17629763375690282885", "15422964 175 16967448773632796255", "15439362 3 16964622457414417004", "15927050 60 18268996397710526263", "16112460 7 18059024985157113977", "16120349 306 18267576923497925152", "16719943 64 18410573964215055146", "17627616 140 17975978665879154218", "17859628 97 18408882910767224697", "17909252 39 17905338673600717008", "20764821 26 18337402534543541570", "20775438 99 16473138006302268687", "23466295 7 18189342444691386434", "23559900 14 18270955860549621368", "3383291 50 18339073890991615523", "392239 28 18194131711684896939", "445580 42 18410292562067879992", "484989 97 18191577774091864951", "5265222 85 18408609153794868316", "5309563 4 16896806259317947870", "5385378 56 18052264990686795089", "6287921 2 17765992805339678579", "7097593 13 16683462533860631411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54181, 10, -2 }, { 944, 10, -2 }, { 556, 10, -2 }, { 125, 10, -2 }, { 1405, 10, -2 }, { 515, 10, -2 }, { 2, 10, -2 }, { -97, 10, -2 }, { 23, 10, -2 }, { -378, 10, -2 }, { -185, 10, -2 }, { -1, 10, -1 }, { 6, 10, -2 }, { -63, 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 { 1174549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 14, 37, 27, 35, 31, 24, 30, 38, 28, 39, 13, 41, 36, 34, 3, 8, 11, 29, 43, 9, 4, 20, 26, 32, 6, 7, 33, 25, 44, 12, 17, 10, 21, 16, 23, 40, 18, 15, 2, 19, 22, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.24", "10 0.12", "11 0.44", "12 0.08", "13 0.57", "14 -0.15", "15 0.34", "16 -0.14", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.12", "24 0.19", "25 -0.15", "26 0.19", "27 0.62", "28 0.58", "3 -0.19", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "40 0.37", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.48", "9 -0.49" } }, { 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 { "9", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 1 9 23 27 28 rings", "6 10 12 14 17 18 19 rings", "6 16 20 21 24 25 26 rings", "6 5 8 10 12 13 15 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 6 } } }