PC-Compounds ::= { { id { id cid 40622541 }, 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, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 8, 12, 11, 15, 24, 48, 24, 8, 13, 8, 9, 10, 9, 11, 14, 30, 24, 31, 32, 16, 13, 18, 19, 20, 33, 17, 34, 35, 21, 36, 25, 26, 22, 37, 23, 38, 21, 39, 40, 23, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 10, right 9, rtop 7, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -31478, 10, -4 }, { 13816, 10, -4 }, { 13586, 10, -4 }, { 13347, 10, -4 }, { -16959, 10, -4 }, { -5203, 10, -4 }, { -222, 10, -4 }, { -16659, 10, -4 }, { 2436, 10, -4 }, { -398, 10, -4 }, { 5531, 10, -4 }, { -39283, 10, -4 }, { -29871, 10, -4 }, { -8653, 10, -4 }, { 27124, 10, -4 }, { 2855, 10, -4 }, { 36266, 10, -4 }, { -52766, 10, -4 }, { -34128, 10, -4 }, { -11331, 10, -4 }, { -5576, 10, -4 }, { -56715, 10, -4 }, { -47534, 10, -4 }, { 9494, 10, -4 }, { 42421, 10, -4 }, { 38609, 10, -4 }, { 50921, 10, -4 }, { 47108, 10, -4 }, { 53264, 10, -4 }, { 11219, 10, -4 }, { 4591, 10, -4 }, { -8759, 10, -4 }, { -13221, 10, -4 }, { 30536, 10, -4 }, { 27396, 10, -4 }, { 7181, 10, -4 }, { -5999, 10, -3 }, { -27038, 10, -4 }, { -17901, 10, -4 }, { -768, 10, -3 }, { -67105, 10, -4 }, { -5079, 10, -3 }, { 40642, 10, -4 }, { 33853, 10, -4 }, { 55702, 10, -4 }, { 48926, 10, -4 }, { 59875, 10, -4 }, { 19921, 10, -4 } }, y { { -12018, 10, -4 }, { 13203, 10, -4 }, { -38776, 10, -4 }, { -23444, 10, -4 }, { -4321, 10, -4 }, { -6795, 10, -4 }, { 17748, 10, -4 }, { -7255, 10, -4 }, { 4511, 10, -4 }, { -19843, 10, -4 }, { 2159, 10, -3 }, { -10076, 10, -4 }, { -5892, 10, -4 }, { 26528, 10, -4 }, { 17753, 10, -4 }, { 3421, 10, -3 }, { 5889, 10, -4 }, { -12108, 10, -4 }, { -3671, 10, -4 }, { 39151, 10, -4 }, { 42992, 10, -4 }, { -9839, 10, -4 }, { -5675, 10, -4 }, { -27139, 10, -4 }, { 927, 10, -4 }, { -176, 10, -4 }, { -10102, 10, -4 }, { -11204, 10, -4 }, { -16166, 10, -4 }, { 3933, 10, -4 }, { -17593, 10, -4 }, { -26571, 10, -4 }, { 23689, 10, -4 }, { 24425, 10, -4 }, { 23475, 10, -4 }, { 3732, 10, -3 }, { -15358, 10, -4 }, { -414, 10, -4 }, { 45985, 10, -4 }, { 5281, 10, -3 }, { -11353, 10, -4 }, { -3959, 10, -4 }, { 5545, 10, -4 }, { 3583, 10, -4 }, { -13976, 10, -4 }, { -15933, 10, -4 }, { -24757, 10, -4 }, { -4362, 10, -3 } }, z { { 14944, 10, -4 }, { -6191, 10, -4 }, { 19626, 10, -4 }, { 2894, 10, -4 }, { -4936, 10, -4 }, { 16118, 10, -4 }, { 12776, 10, -4 }, { 7854, 10, -4 }, { 18569, 10, -4 }, { 22782, 10, -4 }, { 665, 10, -4 }, { -308, 10, -4 }, { -9761, 10, -4 }, { 19587, 10, -4 }, { -8532, 10, -4 }, { -4637, 10, -4 }, { -945, 10, -3 }, { -3665, 10, -4 }, { -23037, 10, -4 }, { 14286, 10, -4 }, { 2174, 10, -4 }, { -16873, 10, -4 }, { -26449, 10, -4 }, { 13901, 10, -4 }, { 2042, 10, -4 }, { -21788, 10, -4 }, { 1194, 10, -4 }, { -22638, 10, -4 }, { -11147, 10, -4 }, { 24949, 10, -4 }, { 32287, 10, -4 }, { 24935, 10, -4 }, { 29038, 10, -4 }, { -498, 10, -4 }, { -17886, 10, -4 }, { -14107, 10, -4 }, { 3759, 10, -4 }, { -30596, 10, -4 }, { 19585, 10, -4 }, { -1963, 10, -4 }, { -19682, 10, -4 }, { -36672, 10, -4 }, { 11718, 10, -4 }, { -30808, 10, -4 }, { 10143, 10, -4 }, { -32244, 10, -4 }, { -11808, 10, -4 }, { 13913, 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 "026BD9CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85589, 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 { 45803, 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 { "10675989 125 18261391178486277464", "10930396 42 18050249800858343856", "11115154 58 18130495380652500729", "11445158 3 16738103592704510021", "11513181 2 17980488854329800766", "11578080 2 11027164259320813327", "11720765 8 18271518823039986397", "12035759 4 18262800640380934984", "12156800 1 17484776256789935557", "12422481 6 17411666494870625713", "12788726 201 18054503613218426225", "13004483 165 17989488532547615100", "13149001 5 18048320234295318418", "133893 2 17097496380483287978", "13782708 43 17897455114915970403", "13911987 19 18188507855442395718", "14114206 34 18046381628298610604", "14251757 17 17677611024178582836", "14429115 67 17561372785478174020", "15163728 17 15936410018086562811", "15420108 30 17476943254329143496", "15775530 1 17326056646678396634", "1813 80 17917713534430377877", "21987440 362 16810617424028451636", "23536364 44 18335698308916441301", "2637199 183 15213289850697438205", "3027735 51 18263652766408688770", "3298306 158 17822285812059697834", "3729539 64 18113621166140728578", "463206 1 18340484572794154583", "513532 50 17913738830292937797", "6004065 56 18126839624036748568", "613672 6 18342182206331601782", "6438754 60 18411415115968449607", "6669772 16 18049427429825204752", "70251023 43 18202285784152173078", "7399639 24 16607453307542592089", "9925002 15 17687166609278887608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57807, 10, -2 }, { 1033, 10, -2 }, { 428, 10, -2 }, { 261, 10, -2 }, { 67, 10, -2 }, { 445, 10, -2 }, { -36, 10, -2 }, { -777, 10, -2 }, { -89, 10, -1 }, { 63, 10, -2 }, { 225, 10, -2 }, { -95, 10, -2 }, { -116, 10, -2 }, { -82, 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 { 1253073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 43, 30, 67, 32, 47, 68, 28, 50, 15, 91, 59, 25, 55, 76, 72, 39, 18, 90, 70, 52, 37, 12, 53, 57, 62, 9, 2, 71, 27, 36, 19, 54, 17, 86, 89, 63, 87, 16, 20, 58, 80, 85, 77, 29, 11, 26, 4, 13, 41, 46, 83, 61, 21, 23, 69, 60, 22, 73, 65, 88, 74, 75, 42, 79, 66, 82, 10, 56, 14, 48, 45, 38, 6, 51, 5, 44, 84, 34, 64, 7, 8, 33, 81, 78, 3, 40, 49, 24, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.2", "11 0.08", "12 0.04", "13 0.23", "14 -0.15", "15 0.42", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.57", "6 -0.09", "7 0.03", "8 0.33", "9 -0.18" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 24 anion", "5 1 5 8 12 13 rings", "6 12 13 18 19 22 23 rings", "6 17 25 26 27 28 29 rings", "6 7 11 14 16 20 21 rings" } } }, count { heavy-atom 29, 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 } } }