PC-Compounds ::= { { id { id cid 28712866 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 8, 11, 28, 15, 18, 14, 33, 34, 6, 7, 20, 21, 8, 22, 23, 9, 10, 12, 26, 13, 27, 15, 24, 25, 14, 29, 14, 30, 16, 17, 31, 19, 32, 19, 35, 36 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -286, 10, -4 }, { -4259, 10, -4 }, { -26246, 10, -4 }, { 11913, 10, -4 }, { 27205, 10, -4 }, { 18366, 10, -4 }, { 23167, 10, -4 }, { 375, 10, -3 }, { 13691, 10, -4 }, { 28903, 10, -4 }, { -18562, 10, -4 }, { 9953, 10, -4 }, { 25167, 10, -4 }, { 15693, 10, -4 }, { -22359, 10, -4 }, { -2173, 10, -3 }, { -25323, 10, -4 }, { -29664, 10, -4 }, { -29379, 10, -4 }, { 26693, 10, -4 }, { 37696, 10, -4 }, { 19623, 10, -4 }, { 21566, 10, -4 }, { -23033, 10, -4 }, { -2237, 10, -3 }, { 9189, 10, -4 }, { 36279, 10, -4 }, { -68, 10, -4 }, { 2583, 10, -4 }, { 29704, 10, -4 }, { -18541, 10, -4 }, { -24946, 10, -4 }, { 4995, 10, -4 }, { 16047, 10, -4 }, { -3274, 10, -3 }, { -32209, 10, -4 } }, y { { 28216, 10, -4 }, { 21426, 10, -4 }, { 5114, 10, -4 }, { -37646, 10, -4 }, { 17011, 10, -4 }, { 26284, 10, -4 }, { 258, 10, -3 }, { 2551, 10, -3 }, { -2987, 10, -4 }, { -5213, 10, -4 }, { 1991, 10, -3 }, { -16345, 10, -4 }, { -18572, 10, -4 }, { -24138, 10, -4 }, { 6189, 10, -4 }, { -4474, 10, -4 }, { -17048, 10, -4 }, { -7263, 10, -4 }, { -18554, 10, -4 }, { 19796, 10, -4 }, { 18285, 10, -4 }, { 24068, 10, -4 }, { 36673, 10, -4 }, { 21903, 10, -4 }, { 27491, 10, -4 }, { 2919, 10, -4 }, { -981, 10, -4 }, { 19153, 10, -4 }, { -20576, 10, -4 }, { -2454, 10, -3 }, { -3194, 10, -4 }, { -25662, 10, -4 }, { -41667, 10, -4 }, { -43296, 10, -4 }, { -7905, 10, -4 }, { -28264, 10, -4 } }, z { { 1146, 10, -3 }, { -10384, 10, -4 }, { 8547, 10, -4 }, { -1483, 10, -4 }, { 4468, 10, -4 }, { -3851, 10, -4 }, { 2896, 10, -4 }, { 181, 10, -4 }, { 11488, 10, -4 }, { -715, 10, -3 }, { -9122, 10, -4 }, { 10034, 10, -4 }, { -8604, 10, -4 }, { -13, 10, -4 }, { -4356, 10, -4 }, { -13182, 10, -4 }, { -8461, 10, -4 }, { 12778, 10, -4 }, { 4754, 10, -4 }, { 15072, 10, -4 }, { 1526, 10, -4 }, { -14514, 10, -4 }, { -2416, 10, -4 }, { -18923, 10, -4 }, { -218, 10, -3 }, { 19418, 10, -4 }, { -13916, 10, -4 }, { -19351, 10, -4 }, { 1681, 10, -3 }, { -16475, 10, -4 }, { -23471, 10, -4 }, { -15061, 10, -4 }, { 4703, 10, -4 }, { -8782, 10, -4 }, { 23163, 10, -4 }, { 8652, 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 "01B61FA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497412, 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 { 35521, 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 { "10064457 181 17620492623628948329", "12054548 360 18266748986984379718", "12553582 1 18267303119069118910", "12596599 1 17987532539968826495", "128993 33 18272936020207179799", "13140716 1 18411412895612711216", "14178342 30 18341323452958521768", "1420 336 17761759681330332519", "14251711 518 18265606598370974927", "14251757 17 17901626533292756767", "14251757 5 17260491175114167678", "15209289 33 17982178017220997280", "15635459 17 18335133215657930735", "17492 54 17540242572504497773", "18219364 16 18117549845919716943", "20645477 70 18119516876912141943", "21236236 1 16463609711951539156", "21634736 98 17903649488506404150", "22802520 49 18193276295289590186", "23419403 2 14792682638311306241", "238 59 17976227413072636015", "2748010 2 18335408110555138588", "5282274 181 17469907922041480195", "598444 67 17901954037149342341", "6287921 2 18052844686047355139", "6443956 14 18265052612562978717", "81228 2 17906719311410863776", "9925002 15 14878002198143884381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 504, 10, -2 }, { 394, 10, -2 }, { 125, 10, -2 }, { 183, 10, -2 }, { 44, 10, -2 }, { 6, 10, -2 }, { 101, 10, -2 }, { 0, 10, 0 }, { -163, 10, -2 }, { -29, 10, -2 }, { 42, 10, -2 }, { -2, 10, -2 }, { 47, 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 { 779277, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2072, 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 { 1, 64, 89, 30, 31, 10, 13, 59, 5, 40, 116, 85, 63, 36, 34, 65, 103, 84, 4, 118, 39, 53, 73, 70, 104, 52, 79, 66, 111, 3, 19, 83, 18, 43, 121, 87, 42, 27, 102, 61, 11, 74, 47, 100, 114, 112, 117, 29, 68, 37, 69, 82, 8, 60, 80, 2, 9, 25, 56, 6, 75, 122, 81, 23, 71, 109, 50, 12, 98, 106, 41, 14, 67, 95, 21, 35, 28, 96, 113, 78, 92, 46, 115, 93, 54, 101, 99, 108, 22, 119, 17, 16, 97, 123, 7, 38, 86, 88, 107, 51, 44, 58, 105, 62, 90, 55, 124, 77, 49, 110, 20, 91, 76, 120, 48, 94, 26, 24, 45, 57, 72, 33, 32, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 0.44", "12 -0.15", "13 -0.15", "14 0.1", "15 0.17", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.73", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "4 -0.9", "5 0.14", "6 0.06", "7 -0.14", "8 0.57", "9 -0.15" } }, { 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 { 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 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 15 16 17 18 19 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 2 } } }