PC-Compounds ::= { { id { id cid 54687591 }, 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, cl, f, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 16, 24, 25, 11, 39, 10, 8, 10, 14, 9, 10, 11, 12, 26, 27, 13, 28, 29, 15, 16, 17, 18, 19, 15, 30, 31, 20, 21, 32, 22, 33, 23, 34, 24, 35, 24, 36, 25, 37, 25, 38 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -50871, 10, -4 }, { -45692, 10, -4 }, { 42959, 10, -4 }, { 2014, 10, -3 }, { 6066, 10, -4 }, { -977, 10, -3 }, { 14466, 10, -4 }, { -21206, 10, -4 }, { 28361, 10, -4 }, { 3288, 10, -4 }, { 11197, 10, -4 }, { -27612, 10, -4 }, { 32257, 10, -4 }, { -12392, 10, -4 }, { -2544, 10, -4 }, { -40967, 10, -4 }, { -19853, 10, -4 }, { 35933, 10, -4 }, { 32197, 10, -4 }, { -46564, 10, -4 }, { -25448, 10, -4 }, { 39551, 10, -4 }, { 35816, 10, -4 }, { -38804, 10, -4 }, { 39492, 10, -4 }, { -27918, 10, -4 }, { -17922, 10, -4 }, { 35685, 10, -4 }, { 29249, 10, -4 }, { -2279, 10, -3 }, { -4948, 10, -4 }, { -9464, 10, -4 }, { 36023, 10, -4 }, { 29474, 10, -4 }, { -56978, 10, -4 }, { -19289, 10, -4 }, { 4241, 10, -3 }, { 35792, 10, -4 }, { 15369, 10, -4 } }, y { { 13941, 10, -4 }, { -36747, 10, -4 }, { -37275, 10, -4 }, { 31989, 10, -4 }, { 7434, 10, -4 }, { 16662, 10, -4 }, { 19359, 10, -4 }, { 11828, 10, -4 }, { 16248, 10, -4 }, { 13898, 10, -4 }, { 26404, 10, -4 }, { -142, 10, -4 }, { 1969, 10, -4 }, { 23964, 10, -4 }, { 28782, 10, -4 }, { -26, 10, -4 }, { -11577, 10, -4 }, { -6286, 10, -4 }, { -3034, 10, -4 }, { -11343, 10, -4 }, { -22894, 10, -4 }, { -19542, 10, -4 }, { -1629, 10, -3 }, { -22776, 10, -4 }, { -24544, 10, -4 }, { 20311, 10, -4 }, { 888, 10, -3 }, { 22707, 10, -4 }, { 18734, 10, -4 }, { 2568, 10, -3 }, { 34494, 10, -4 }, { -11955, 10, -4 }, { -2533, 10, -4 }, { 3255, 10, -4 }, { -1127, 10, -3 }, { -3174, 10, -3 }, { -25974, 10, -4 }, { -20184, 10, -4 }, { 36536, 10, -4 } }, z { { 4691, 10, -4 }, { -12652, 10, -4 }, { -4066, 10, -4 }, { -18997, 10, -4 }, { 1961, 10, -3 }, { 5269, 10, -4 }, { 851, 10, -4 }, { 12933, 10, -4 }, { 5608, 10, -4 }, { 95, 10, -2 }, { -10165, 10, -4 }, { 6521, 10, -4 }, { 3025, 10, -4 }, { -6148, 10, -4 }, { -1377, 10, -3 }, { 2497, 10, -4 }, { 4617, 10, -4 }, { 13652, 10, -4 }, { -9996, 10, -4 }, { -3433, 10, -4 }, { -1313, 10, -4 }, { 11258, 10, -4 }, { -1239, 10, -3 }, { -5338, 10, -4 }, { -1764, 10, -4 }, { 14547, 10, -4 }, { 22984, 10, -4 }, { 586, 10, -4 }, { 16262, 10, -4 }, { -8693, 10, -4 }, { -22671, 10, -4 }, { 7754, 10, -4 }, { 2385, 10, -3 }, { -18424, 10, -4 }, { -6579, 10, -4 }, { -2716, 10, -4 }, { 19528, 10, -4 }, { -22528, 10, -4 }, { -26139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342776700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611011, 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 { 25373, 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 { "10042902 136 18272380767140913622", "10369192 42 15580109061674625781", "10906281 52 17677625326958138104", "10928967 22 18193851348746338034", "11069576 57 18196926901632848150", "11796584 16 17988375835549471365", "12422481 6 18127434288550878179", "12553582 1 18187094931391920426", "12596599 1 18059306386934503859", "12633257 1 17987531311513058939", "13583140 156 17059762442508471169", "14117953 113 18124598574605573967", "1454969 45 18264202677585555208", "14863182 85 17836359719956233024", "17492 89 18340770467661633551", "17818456 19 18271818873918641937", "17974551 9 15190807909048490026", "1813 80 18259705588131430449", "19141452 34 18341051809462222569", "20626108 58 18339352067200749626", "20775530 9 18341618134980538790", "21315759 227 17900534885212860067", "21344244 181 17760344618651025261", "23379529 103 18053389799576713406", "23559900 14 18060145323070192696", "25222932 49 16841907515030651991", "26353 1 17458630020732326972", "340366 18 18407759227543762813", "397830 11 18124853696634251682", "4280585 95 18261103072248568250", "46194498 28 17533766359329038367", "463206 1 18335143033668891834", "5081480 168 16588027930872274285", "56633871 153 18341619149046631299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49423, 10, -2 }, { 1033, 10, -2 }, { 445, 10, -2 }, { 147, 10, -2 }, { 448, 10, -2 }, { 158, 10, -2 }, { -7, 10, -2 }, { 906, 10, -2 }, { -42, 10, -2 }, { -57, 10, -2 }, { -204, 10, -2 }, { -67, 10, -2 }, { -46, 10, -2 }, { -161, 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 { 1057378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 43, 72, 64, 8, 68, 80, 27, 65, 76, 61, 24, 77, 82, 57, 48, 59, 10, 17, 12, 81, 45, 58, 63, 19, 42, 29, 13, 40, 73, 18, 54, 60, 67, 69, 30, 41, 44, 66, 36, 39, 79, 56, 34, 35, 22, 51, 16, 47, 53, 49, 6, 75, 31, 38, 32, 78, 52, 23, 14, 71, 21, 25, 3, 50, 62, 46, 37, 4, 74, 33, 26, 28, 7, 20, 1, 70, 5, 55, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.62", "11 0.08", "12 -0.14", "13 -0.14", "14 -0.04", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.19", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.53", "5 -0.57", "6 -0.47", "7 -0.12", "8 0.44", "9 0.28" } }, { 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 { "5", "1 4 donor", "1 5 acceptor", "6 12 16 17 20 21 24 rings", "6 13 18 19 22 23 25 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 25, 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 3 } } }