PC-Compounds ::= { { id { id cid 68706037 }, 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, 55, 56, 57, 58, 59, 60 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 28, 13, 23, 32, 31, 33, 31, 8, 10, 14, 24, 30, 50, 9, 13, 11, 12, 11, 15, 19, 20, 16, 17, 35, 18, 36, 21, 22, 18, 37, 38, 26, 39, 27, 40, 23, 41, 25, 42, 24, 25, 43, 29, 44, 29, 45, 46, 47, 48, 49, 31, 51, 52, 53, 54, 55, 34, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -47783, 10, -4 }, { -15299, 10, -4 }, { 18251, 10, -4 }, { 7357, 10, -3 }, { 64059, 10, -4 }, { -3548, 10, -3 }, { 39452, 10, -4 }, { -25584, 10, -4 }, { -28763, 10, -4 }, { -45008, 10, -4 }, { -41011, 10, -4 }, { -2058, 10, -3 }, { -14069, 10, -4 }, { -36457, 10, -4 }, { -56201, 10, -4 }, { 27, 10, -4 }, { -47026, 10, -4 }, { -57167, 10, -4 }, { -1791, 10, -3 }, { -15307, 10, -4 }, { 2737, 10, -4 }, { 1039, 10, -3 }, { 15809, 10, -4 }, { 26172, 10, -4 }, { 23463, 10, -4 }, { -9968, 10, -4 }, { -7365, 10, -4 }, { -52201, 10, -4 }, { -4695, 10, -4 }, { 50426, 10, -4 }, { 63188, 10, -4 }, { 7046, 10, -4 }, { 86474, 10, -4 }, { 96809, 10, -4 }, { -2861, 10, -3 }, { -6385, 10, -3 }, { -48205, 10, -4 }, { -65601, 10, -4 }, { -21995, 10, -4 }, { -17241, 10, -4 }, { -5621, 10, -4 }, { 8463, 10, -4 }, { 31203, 10, -4 }, { -7903, 10, -4 }, { -3249, 10, -4 }, { -60234, 10, -4 }, { -56115, 10, -4 }, { -44044, 10, -4 }, { 149, 10, -3 }, { 41024, 10, -4 }, { 5145, 10, -3 }, { 49207, 10, -4 }, { 10813, 10, -4 }, { 2496, 10, -4 }, { -218, 10, -4 }, { 88831, 10, -4 }, { 86441, 10, -4 }, { 106815, 10, -4 }, { 96835, 10, -4 }, { 94484, 10, -4 } }, y { { 14084, 10, -4 }, { -12064, 10, -4 }, { -10051, 10, -4 }, { -3784, 10, -4 }, { 2928, 10, -4 }, { -14347, 10, -4 }, { -3724, 10, -4 }, { -5256, 10, -4 }, { 6749, 10, -4 }, { -8043, 10, -4 }, { 5005, 10, -4 }, { 18516, 10, -4 }, { -8258, 10, -4 }, { -27705, 10, -4 }, { -15782, 10, -4 }, { -707, 10, -3 }, { -34954, 10, -4 }, { -28681, 10, -4 }, { 24104, 10, -4 }, { 24351, 10, -4 }, { -9118, 10, -4 }, { -3923, 10, -4 }, { -8019, 10, -4 }, { -4872, 10, -4 }, { -2823, 10, -4 }, { 35529, 10, -4 }, { 35778, 10, -4 }, { 25983, 10, -4 }, { 41366, 10, -4 }, { -52, 10, -3 }, { -143, 10, -4 }, { -13223, 10, -4 }, { -3912, 10, -4 }, { -8121, 10, -4 }, { -31918, 10, -4 }, { -11239, 10, -4 }, { -4536, 10, -3 }, { -3475, 10, -3 }, { 19782, 10, -4 }, { 20112, 10, -4 }, { -11692, 10, -4 }, { -2224, 10, -4 }, { -331, 10, -4 }, { 39891, 10, -4 }, { 40314, 10, -4 }, { 30406, 10, -4 }, { 23652, 10, -4 }, { 33221, 10, -4 }, { 50261, 10, -4 }, { -5273, 10, -4 }, { -8191, 10, -4 }, { 932, 10, -3 }, { -14458, 10, -4 }, { -22769, 10, -4 }, { -5027, 10, -4 }, { 6115, 10, -4 }, { -10995, 10, -4 }, { -8328, 10, -4 }, { -1232, 10, -4 }, { -1806, 10, -3 } }, z { { 13488, 10, -4 }, { -26456, 10, -4 }, { 22015, 10, -4 }, { -4062, 10, -4 }, { 15853, 10, -4 }, { -3604, 10, -4 }, { 4627, 10, -4 }, { -6584, 10, -4 }, { -605, 10, -4 }, { 4341, 10, -4 }, { 629, 10, -3 }, { -1621, 10, -4 }, { -1462, 10, -3 }, { -7511, 10, -4 }, { 8574, 10, -4 }, { -9507, 10, -4 }, { -3498, 10, -4 }, { 4818, 10, -4 }, { -14119, 10, -4 }, { 9899, 10, -4 }, { 4022, 10, -4 }, { -18298, 10, -4 }, { 8759, 10, -4 }, { -3, 10, -3 }, { -13561, 10, -4 }, { -15097, 10, -4 }, { 8921, 10, -4 }, { 678, 10, -3 }, { -3577, 10, -4 }, { -3953, 10, -4 }, { 4042, 10, -4 }, { 30246, 10, -4 }, { 2128, 10, -4 }, { -81, 10, -2 }, { -1367, 10, -3 }, { 14779, 10, -4 }, { -6261, 10, -4 }, { 7929, 10, -4 }, { -23224, 10, -4 }, { 19725, 10, -4 }, { 10423, 10, -4 }, { -28858, 10, -4 }, { -20755, 10, -4 }, { -24826, 10, -4 }, { 17889, 10, -4 }, { 12738, 10, -4 }, { -3178, 10, -4 }, { 6089, 10, -4 }, { -4339, 10, -4 }, { 14527, 10, -4 }, { -11718, 10, -4 }, { -861, 10, -3 }, { 40455, 10, -4 }, { 27388, 10, -4 }, { 30537, 10, -4 }, { 5864, 10, -4 }, { 10489, 10, -4 }, { -3693, 10, -4 }, { -16612, 10, -4 }, { -12063, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04185EF500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1178114, 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 { 55923, 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 { "10165383 225 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29 16916791832872303278", "3504750 166 18263910078248331178", "392239 28 18187369821983864832", "4015057 19 14056728958539749166", "469060 322 18335712619388859968", "57527452 28 17023187167005126331", "6057620 51 18186804712658736938", "9896288 288 18339646628942785128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6604, 10, -1 }, { 1781, 10, -2 }, { 394, 10, -2 }, { 186, 10, -2 }, { 5088, 10, -2 }, { 346, 10, -2 }, { 36, 10, -2 }, { -954, 10, -2 }, { 195, 10, -2 }, { -73, 10, -1 }, { -28, 10, -2 }, { 21, 10, -2 }, { -33, 10, -2 }, { -53, 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 { 1439302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 56, 38, 21, 53, 59, 39, 37, 46, 64, 11, 45, 23, 17, 63, 36, 58, 5, 48, 22, 16, 31, 55, 42, 41, 50, 13, 54, 61, 19, 52, 8, 35, 9, 51, 10, 27, 33, 4, 66, 24, 18, 15, 47, 34, 20, 62, 1, 40, 12, 30, 65, 60, 43, 32, 7, 26, 25, 57, 28, 14, 6, 3, 44, 29, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.34", "10 -0.2", "11 0.06", "12 0.05", "13 0.57", "14 -0.18", "15 -0.11", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.36", "30 0.43", "31 0.66", "32 0.28", "33 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.4", "6 0.33", "7 -0.87", "8 -0.24", "9 -0.05" } }, { 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 { 1, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "5 6 8 9 10 11 rings", "6 12 19 20 26 27 29 rings", "6 16 21 22 23 24 25 rings", "6 6 10 14 15 17 18 rings" } } }, count { heavy-atom 34, 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 4 } } }