PC-Compounds ::= { { id { id cid 598383 }, 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, 61 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 23, 5, 6, 7, 13, 18, 50, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 16, 46, 47, 17, 48, 49, 51, 52, 53, 54, 55, 56, 19, 20, 21, 23, 57, 22, 24, 23, 25, 26, 58, 27, 59, 27, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 24967, 10, -4 }, { 29256, 10, -4 }, { -3079, 10, -3 }, { 3381, 10, -4 }, { -31467, 10, -4 }, { -44219, 10, -4 }, { -24238, 10, -4 }, { -17881, 10, -4 }, { -48797, 10, -4 }, { -18961, 10, -4 }, { -13533, 10, -4 }, { -62912, 10, -4 }, { -8313, 10, -4 }, { 216, 10, -4 }, { -6739, 10, -3 }, { 4425, 10, -4 }, { -81538, 10, -4 }, { 14713, 10, -4 }, { 25987, 10, -4 }, { 16127, 10, -4 }, { 38499, 10, -4 }, { 39708, 10, -4 }, { 28485, 10, -4 }, { 49247, 10, -4 }, { 51618, 10, -4 }, { 61113, 10, -4 }, { 62296, 10, -4 }, { -34713, 10, -4 }, { -38722, 10, -4 }, { -51375, 10, -4 }, { -44471, 10, -4 }, { -31151, 10, -4 }, { -15813, 10, -4 }, { -1015, 10, -3 }, { -18726, 10, -4 }, { -41832, 10, -4 }, { -4876, 10, -3 }, { -14683, 10, -4 }, { -27117, 10, -4 }, { -13097, 10, -4 }, { -20926, 10, -4 }, { -63188, 10, -4 }, { -69919, 10, -4 }, { -12428, 10, -4 }, { -5674, 10, -4 }, { 38, 10, -4 }, { 7694, 10, -4 }, { -66982, 10, -4 }, { -60556, 10, -4 }, { 3692, 10, -4 }, { 5003, 10, -4 }, { -2674, 10, -4 }, { 14288, 10, -4 }, { -82233, 10, -4 }, { -8867, 10, -3 }, { -84531, 10, -4 }, { 8149, 10, -4 }, { 48583, 10, -4 }, { 52768, 10, -4 }, { 69439, 10, -4 }, { 71541, 10, -4 } }, y { { 22428, 10, -4 }, { -30697, 10, -4 }, { 12352, 10, -4 }, { 8608, 10, -4 }, { 19281, 10, -4 }, { 8574, 10, -4 }, { 20707, 10, -4 }, { 18854, 10, -4 }, { -4124, 10, -4 }, { 1247, 10, -3 }, { 4445, 10, -4 }, { -8136, 10, -4 }, { 2153, 10, -4 }, { 3961, 10, -4 }, { -21034, 10, -4 }, { -10325, 10, -4 }, { -24873, 10, -4 }, { 1868, 10, -4 }, { 10233, 10, -4 }, { -11421, 10, -4 }, { 3467, 10, -4 }, { -104, 10, -2 }, { -1851, 10, -3 }, { 11076, 10, -4 }, { -16685, 10, -4 }, { 479, 10, -3 }, { -9062, 10, -4 }, { 29696, 10, -4 }, { 14663, 10, -4 }, { 16751, 10, -4 }, { 6416, 10, -4 }, { 2837, 10, -3 }, { 2631, 10, -3 }, { 24092, 10, -4 }, { 24214, 10, -4 }, { -12303, 10, -4 }, { -2859, 10, -4 }, { 19463, 10, -4 }, { 7379, 10, -4 }, { -1351, 10, -4 }, { -428, 10, -4 }, { -9508, 10, -4 }, { -51, 10, -4 }, { -5063, 10, -4 }, { -3353, 10, -4 }, { 9718, 10, -4 }, { 8606, 10, -4 }, { -19795, 10, -4 }, { -29203, 10, -4 }, { 18731, 10, -4 }, { -16288, 10, -4 }, { -15141, 10, -4 }, { -10433, 10, -4 }, { -2649, 10, -3 }, { -17043, 10, -4 }, { -34126, 10, -4 }, { -17846, 10, -4 }, { 21891, 10, -4 }, { -27471, 10, -4 }, { 10707, 10, -4 }, { -13931, 10, -4 } }, z { { 4742, 10, -4 }, { 8512, 10, -4 }, { 1483, 10, -4 }, { 14187, 10, -4 }, { -11396, 10, -4 }, { 5924, 10, -4 }, { 11472, 10, -4 }, { -18371, 10, -4 }, { -1232, 10, -4 }, { 23259, 10, -4 }, { -21132, 10, -4 }, { 3107, 10, -4 }, { 19549, 10, -4 }, { -27791, 10, -4 }, { -3766, 10, -4 }, { -30852, 10, -4 }, { 267, 10, -4 }, { 10637, 10, -4 }, { 5598, 10, -4 }, { 11439, 10, -4 }, { 1617, 10, -4 }, { 2552, 10, -4 }, { 7552, 10, -4 }, { -3144, 10, -4 }, { -1266, 10, -4 }, { -694, 10, -3 }, { -6006, 10, -4 }, { -10144, 10, -4 }, { -18182, 10, -4 }, { 4319, 10, -4 }, { 1666, 10, -3 }, { 15243, 10, -4 }, { 7308, 10, -4 }, { -12658, 10, -4 }, { -27911, 10, -4 }, { 1031, 10, -4 }, { -1211, 10, -3 }, { 3057, 10, -3 }, { 28504, 10, -4 }, { -11852, 10, -4 }, { -27609, 10, -4 }, { 13986, 10, -4 }, { 689, 10, -4 }, { 12403, 10, -4 }, { 28663, 10, -4 }, { -37117, 10, -4 }, { -21261, 10, -4 }, { -1465, 10, -3 }, { -117, 10, -3 }, { 1358, 10, -3 }, { -21689, 10, -4 }, { -37652, 10, -4 }, { -35594, 10, -4 }, { 11072, 10, -4 }, { -2505, 10, -4 }, { -4753, 10, -4 }, { 15032, 10, -4 }, { -3976, 10, -4 }, { -621, 10, -4 }, { -10633, 10, -4 }, { -8969, 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 "0009216F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404643, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17168146719448561568", "10498660 4 15503215561988782948", "10674148 151 12895082821024677660", "10693767 8 18197508329475034222", "12011746 2 15791731914374813165", "12236239 1 17917433069309123824", "12596602 18 18343023272312504092", "12633257 1 17203322373555441087", "13726171 33 15480692315797754936", "13782708 43 17459189569520113890", "14040221 299 17917719006557032119", "14251764 30 18272646900879356483", "15238133 3 10663816420541088706", "16752209 62 16557886932826322580", "17357779 13 16877949308446937165", "21403212 168 13110970808394702241", "23557571 272 16371587877602655972", "3009799 131 15068619405402675567", "3178227 256 16200157624947130059", "439807 62 18412544319512479043", "465052 167 17846500378782191529", "497634 4 18339364063487843713", "5385378 56 14548751581157948556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53395, 10, -2 }, { 1661, 10, -2 }, { 256, 10, -2 }, { 23, 10, -1 }, { 1625, 10, -2 }, { 81, 10, -2 }, { -148, 10, -2 }, { 1135, 10, -2 }, { -57, 10, -2 }, { 17, 10, -1 }, { 26, 10, -2 }, { 59, 10, -2 }, { -46, 10, -2 }, { -38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 108246, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 107, 81, 15, 99, 68, 61, 103, 114, 94, 46, 84, 40, 50, 22, 85, 62, 51, 60, 77, 108, 126, 12, 113, 95, 13, 29, 89, 72, 69, 55, 56, 117, 53, 41, 30, 58, 8, 79, 10, 74, 83, 86, 73, 3, 28, 54, 80, 38, 32, 14, 87, 6, 125, 112, 5, 67, 59, 7, 109, 90, 116, 120, 20, 122, 105, 124, 78, 11, 37, 71, 64, 100, 93, 92, 115, 39, 104, 17, 23, 33, 44, 65, 96, 19, 21, 63, 45, 27, 9, 34, 18, 24, 35, 75, 106, 101, 119, 4, 48, 102, 88, 111, 42, 47, 76, 121, 26, 2, 36, 52, 31, 43, 110, 97, 25, 57, 82, 49, 123, 66, 91, 118, 98, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "13 0.37", "18 0.11", "19 0.47", "2 -0.57", "20 -0.14", "21 0.09", "22 0.09", "23 0.47", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.81", "4 -0.87", "5 0.27", "50 0.4", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "61 0.15", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 1 acceptor", "1 16 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 18 19 20 21 22 23 rings", "6 21 22 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 3 } } }