PC-Compounds ::= { { id { id cid 5043834 }, 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, 49, 50, 51, 52, 53, 54 }, element { s, f, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 15, 24, 10, 20, 7, 8, 10, 18, 20, 43, 9, 11, 14, 32, 33, 16, 12, 13, 34, 15, 22, 19, 20, 24, 25, 23, 19, 35, 18, 21, 36, 37, 38, 39, 40, 28, 41, 42, 26, 44, 27, 45, 29, 30, 46, 27, 47, 48, 49, 50, 51, 31, 52, 31, 53, 54 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -28143, 10, -4 }, { 23955, 10, -4 }, { -31447, 10, -4 }, { 2521, 10, -3 }, { -13556, 10, -4 }, { 30546, 10, -4 }, { -8019, 10, -4 }, { -3979, 10, -4 }, { -13599, 10, -4 }, { -27223, 10, -4 }, { 3979, 10, -4 }, { -37552, 10, -4 }, { 10025, 10, -4 }, { 4894, 10, -4 }, { -39356, 10, -4 }, { -7395, 10, -4 }, { 54877, 10, -4 }, { 43145, 10, -4 }, { 432, 10, -3 }, { 22285, 10, -4 }, { 56738, 10, -4 }, { -46412, 10, -4 }, { -49986, 10, -4 }, { 18566, 10, -4 }, { -677, 10, -4 }, { -56919, 10, -4 }, { -5872, 10, -3 }, { 68854, 10, -4 }, { 26781, 10, -4 }, { 754, 10, -3 }, { 21267, 10, -4 }, { 1558, 10, -4 }, { -9249, 10, -4 }, { 8205, 10, -4 }, { -116, 10, -2 }, { 53382, 10, -4 }, { 64011, 10, -4 }, { 44538, 10, -4 }, { 42526, 10, -4 }, { 8869, 10, -4 }, { 57984, 10, -4 }, { 47859, 10, -4 }, { 28169, 10, -4 }, { -45236, 10, -4 }, { -51555, 10, -4 }, { -11358, 10, -4 }, { -63734, 10, -4 }, { -66919, 10, -4 }, { 67784, 10, -4 }, { 70003, 10, -4 }, { 78018, 10, -4 }, { 37471, 10, -4 }, { 3243, 10, -4 }, { 27663, 10, -4 } }, y { { 403, 10, -4 }, { -19225, 10, -4 }, { -20776, 10, -4 }, { 37131, 10, -4 }, { -7886, 10, -4 }, { 17435, 10, -4 }, { 3018, 10, -4 }, { -16793, 10, -4 }, { 7626, 10, -4 }, { -10575, 10, -4 }, { 8994, 10, -4 }, { -511, 10, -4 }, { 19366, 10, -4 }, { -23843, 10, -4 }, { 4536, 10, -4 }, { 18027, 10, -4 }, { 19103, 10, -4 }, { 21933, 10, -4 }, { 23905, 10, -4 }, { 25426, 10, -4 }, { 4161, 10, -4 }, { 3125, 10, -4 }, { 13294, 10, -4 }, { -2466, 10, -3 }, { -29497, 10, -4 }, { 11911, 10, -4 }, { 16974, 10, -4 }, { 1603, 10, -4 }, { -31222, 10, -4 }, { -36059, 10, -4 }, { -36921, 10, -4 }, { -11246, 10, -4 }, { -24585, 10, -4 }, { 6085, 10, -4 }, { 21625, 10, -4 }, { 2437, 10, -3 }, { 23154, 10, -4 }, { 16815, 10, -4 }, { 32687, 10, -4 }, { 31905, 10, -4 }, { -1229, 10, -4 }, { 5, 10, -3 }, { 7716, 10, -4 }, { -832, 10, -4 }, { 17413, 10, -4 }, { -29091, 10, -4 }, { 14744, 10, -4 }, { 23796, 10, -4 }, { 6614, 10, -4 }, { -9125, 10, -4 }, { 5232, 10, -4 }, { -31883, 10, -4 }, { -40525, 10, -4 }, { -42034, 10, -4 } }, z { { 2044, 10, -3 }, { -16888, 10, -4 }, { -14359, 10, -4 }, { 1703, 10, -4 }, { -672, 10, -3 }, { -931, 10, -3 }, { 872, 10, -4 }, { -13359, 10, -4 }, { 12962, 10, -4 }, { -8841, 10, -4 }, { -3503, 10, -4 }, { -555, 10, -3 }, { 3629, 10, -4 }, { -3512, 10, -4 }, { 7344, 10, -4 }, { 20115, 10, -4 }, { -5453, 10, -4 }, { -14778, 10, -4 }, { 15432, 10, -4 }, { -132, 10, -3 }, { -2714, 10, -4 }, { -15791, 10, -4 }, { 9896, 10, -4 }, { -5886, 10, -4 }, { 79, 10, -2 }, { -13187, 10, -4 }, { -343, 10, -4 }, { 6114, 10, -4 }, { 3282, 10, -4 }, { 17066, 10, -4 }, { 14757, 10, -4 }, { -21, 10, -1 }, { -19003, 10, -4 }, { -13059, 10, -4 }, { 29486, 10, -4 }, { 4054, 10, -4 }, { -9972, 10, -4 }, { -24359, 10, -4 }, { -16759, 10, -4 }, { 21208, 10, -4 }, { -12177, 10, -4 }, { 2222, 10, -4 }, { -10977, 10, -4 }, { -2585, 10, -3 }, { 1984, 10, -3 }, { 9825, 10, -4 }, { -21153, 10, -4 }, { 1708, 10, -4 }, { 15788, 10, -4 }, { 7953, 10, -4 }, { 1352, 10, -4 }, { 1485, 10, -4 }, { 25985, 10, -4 }, { 21892, 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 "004CF67A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996029, 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 { 40614, 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 18410294709657510234", "11007060 377 18123191474705610408", "11135609 187 18340203102819195144", "11227688 84 17550369079615261903", "11578080 2 17605300452820001073", "12035759 4 18059862752919071557", "12156800 1 13322299300277938080", "12597179 24 17895197722700787939", "12788726 201 17489033630817975409", "13004483 165 17689416201812101419", "133893 2 18047996832301811143", "13583140 156 18261403217680372475", "14394314 77 18411412934869427216", "14840074 17 18271239426568036002", "15183329 4 18412828010012183404", "15297060 5 16917073235046019819", "15420108 30 17483703112183538400", "15463212 79 17979337987603518841", "15664445 248 18053671269630839335", "1813 80 17982721988125225387", "20511986 3 18059565871704980740", "21304303 282 11954447186755568539", "22393880 68 17988354983799818917", "23559900 14 14405180656292405761", "244849 19 17459774544128859841", "283562 15 17834667576478727007", "3298306 158 18409451413960509000", "3680242 22 18335419046232834258", "404807 14 15618674067637479318", "4058900 60 18187940473019142060", "7226269 152 18131358548181816952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61284, 10, -2 }, { 1193, 10, -2 }, { 445, 10, -2 }, { 179, 10, -2 }, { 283, 10, -2 }, { 274, 10, -2 }, { -35, 10, -2 }, { -762, 10, -2 }, { 283, 10, -2 }, { 485, 10, -2 }, { -103, 10, -2 }, { -94, 10, -2 }, { 2, 10, -1 }, { -137, 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 { 1318186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 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, 15, 7, 13, 73, 104, 90, 107, 66, 47, 62, 85, 53, 64, 10, 17, 24, 67, 100, 76, 96, 44, 46, 99, 74, 2, 77, 22, 80, 28, 56, 109, 86, 6, 82, 23, 71, 12, 8, 75, 59, 27, 69, 16, 70, 110, 92, 26, 19, 39, 79, 4, 83, 95, 50, 72, 93, 20, 58, 88, 68, 40, 97, 34, 111, 32, 43, 65, 35, 49, 63, 98, 105, 45, 78, 108, 21, 30, 36, 5, 48, 37, 81, 25, 91, 55, 31, 94, 42, 54, 29, 41, 14, 89, 102, 87, 3, 51, 38, 60, 103, 106, 9, 18, 57, 101, 84, 52, 11, 33, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.2", "10 0.54", "11 -0.15", "12 0.09", "13 0.09", "14 -0.14", "15 0.1", "16 -0.15", "18 0.3", "19 -0.15", "2 -0.19", "20 0.54", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "4 -0.57", "40 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.48", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 0.12", "8 0.44", "9 0.1" } }, { 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 { 74, 10, -1 } }, { 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 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 12 15 22 23 26 27 rings", "6 14 24 25 29 30 31 rings", "6 7 9 11 13 16 19 rings", "7 1 5 7 9 10 12 15 rings" } } }, count { heavy-atom 31, 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 } } }