PC-Compounds ::= { { id { id cid 40436052 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 19, 17, 23, 11, 18, 6, 11, 30, 15, 33, 8, 10, 11, 12, 13, 15, 18, 14, 24, 16, 25, 17, 26, 16, 28, 27, 29, 20, 21, 22, 31, 32, 21, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 13, lbottom 18, right 15, rtop 6, rbottom 27, parity any, 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, 41 }, conformers { { x { { -39545, 10, -4 }, { 52822, 10, -4 }, { -13875, 10, -4 }, { 35346, 10, -4 }, { -6957, 10, -4 }, { 6036, 10, -4 }, { -30085, 10, -4 }, { -41134, 10, -4 }, { 29193, 10, -4 }, { -31923, 10, -4 }, { -16264, 10, -4 }, { -54021, 10, -4 }, { 34304, 10, -4 }, { -44811, 10, -4 }, { 16211, 10, -4 }, { -5586, 10, -3 }, { 47363, 10, -4 }, { 38752, 10, -4 }, { -45448, 10, -4 }, { 56807, 10, -4 }, { 53042, 10, -4 }, { -37133, 10, -4 }, { 4718, 10, -3 }, { -23571, 10, -4 }, { -62725, 10, -4 }, { 2748, 10, -3 }, { 1278, 10, -3 }, { -46246, 10, -4 }, { -65893, 10, -4 }, { -8838, 10, -4 }, { -55616, 10, -4 }, { -45937, 10, -4 }, { 7654, 10, -4 }, { 6726, 10, -3 }, { 60221, 10, -4 }, { -26893, 10, -4 }, { -36463, 10, -4 }, { -41457, 10, -4 }, { 53241, 10, -4 }, { 36986, 10, -4 }, { 47357, 10, -4 } }, y { { 15412, 10, -4 }, { 2144, 10, -3 }, { 8618, 10, -4 }, { -29317, 10, -4 }, { -6438, 10, -4 }, { -1949, 10, -4 }, { -5862, 10, -4 }, { 2291, 10, -4 }, { -7006, 10, -4 }, { -1927, 10, -3 }, { -466, 10, -4 }, { -2965, 10, -4 }, { 6307, 10, -4 }, { -24525, 10, -4 }, { -10115, 10, -4 }, { -16373, 10, -4 }, { 9031, 10, -4 }, { -17786, 10, -4 }, { 25054, 10, -4 }, { -1164, 10, -4 }, { -13757, 10, -4 }, { 377, 10, -2 }, { 31142, 10, -4 }, { -25999, 10, -4 }, { 3235, 10, -4 }, { 14111, 10, -4 }, { -20218, 10, -4 }, { -3498, 10, -3 }, { -20474, 10, -4 }, { -13552, 10, -4 }, { 27202, 10, -4 }, { 21307, 10, -4 }, { 7747, 10, -4 }, { 1627, 10, -4 }, { -21305, 10, -4 }, { 3565, 10, -3 }, { 41643, 10, -4 }, { 45377, 10, -4 }, { 40225, 10, -4 }, { 33758, 10, -4 }, { 27887, 10, -4 } }, z { { -6393, 10, -4 }, { 4933, 10, -4 }, { -9458, 10, -4 }, { -5208, 10, -4 }, { 6731, 10, -4 }, { 6147, 10, -4 }, { -613, 10, -4 }, { -3064, 10, -4 }, { 1358, 10, -4 }, { 2766, 10, -4 }, { -154, 10, -3 }, { -2134, 10, -4 }, { 393, 10, -3 }, { 3697, 10, -4 }, { 2548, 10, -4 }, { 1246, 10, -4 }, { 2623, 10, -4 }, { -2814, 10, -4 }, { 2298, 10, -4 }, { -1382, 10, -4 }, { -3978, 10, -4 }, { 2007, 10, -4 }, { -3699, 10, -4 }, { 449, 10, -3 }, { -4102, 10, -4 }, { 7108, 10, -4 }, { 482, 10, -4 }, { 6264, 10, -4 }, { 1936, 10, -4 }, { 13708, 10, -4 }, { -1165, 10, -4 }, { 12599, 10, -4 }, { 8545, 10, -4 }, { -2275, 10, -4 }, { -6974, 10, -4 }, { 5302, 10, -4 }, { -8187, 10, -4 }, { 8484, 10, -4 }, { -2953, 10, -4 }, { -677, 10, -4 }, { -14168, 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 "0269015400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725889, 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 { 42132, 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 { "10595046 47 18410291436491192106", "10835480 77 18410567392609078837", "11287383 113 18410011065621860946", "11405975 8 18336825278000959274", "12107183 9 17759516677631061467", "12730499 353 18339928216353750922", "13073987 5 18335981986794604331", "14341114 176 18410015450825369249", "14528608 73 18409731802716662646", "14933364 13 18412266133773432337", "15183329 4 18340486664437277232", "15961568 22 17895193376452984228", "17844677 252 18411424998672262944", "20645477 70 18131637759942877806", "21065198 57 18339360764625672366", "21236236 1 18412262805764634529", "21315763 129 18409728456952813840", "23559900 14 18268988696565522258", "239999 70 18343024385368845654", "245318 6 16954517310031598548", "3004659 81 18409729543748786650", "34797466 226 18059303148713304852", "4073 2 18187089464046830370", "4214541 1 18410573951145166643", "4325135 7 18338797930857888238", "497634 4 18335701624789228493", "5104073 3 18261109638710206402", "5283173 99 18410855421484116457", "77779 3 18411136913661963818", "90127 26 18335147466048280194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 1644, 10, -2 }, { 353, 10, -2 }, { 74, 10, -2 }, { 502, 10, -2 }, { 275, 10, -2 }, { -1, 10, -2 }, { 143, 10, -2 }, { -52, 10, -2 }, { -124, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 65, 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 { 927852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2453, 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 { 4, 33, 34, 29, 19, 43, 25, 21, 16, 20, 38, 22, 42, 35, 17, 37, 40, 24, 27, 44, 26, 31, 14, 28, 5, 41, 23, 39, 30, 9, 15, 13, 12, 11, 32, 8, 36, 1, 7, 18, 10, 2, 6, 3 } } } } }, 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 -0.36", "10 -0.15", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.05", "16 -0.15", "17 0.08", "18 0.54", "19 0.28", "2 -0.36", "20 -0.15", "21 -0.14", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "33 0.4", "34 0.15", "35 0.15", "4 -0.57", "5 -0.41", "6 -0.52", "7 0.09", "8 0.08", "9 0.01" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 8 10 12 14 16 rings", "6 9 13 17 18 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 12 } } }