PC-Compounds ::= { { id { id cid 24820079 }, 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, 62, 63 }, element { br, o, o, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 26, 6, 11, 14, 12, 13, 41, 14, 17, 44, 16, 8, 9, 10, 14, 11, 30, 31, 12, 32, 33, 13, 34, 35, 15, 36, 37, 38, 39, 40, 16, 42, 43, 19, 18, 45, 46, 20, 47, 48, 23, 24, 21, 49, 50, 22, 51, 52, 25, 53, 54, 26, 55, 27, 56, 29, 57, 58, 28, 28, 59, 60, 61, 62, 63 }, order { single, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 8, bottom 15, below 36, parity any, type tetrahedral } }, 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, 62, 63 }, conformers { { x { { 59107, 10, -4 }, { -7685, 10, -4 }, { -37551, 10, -4 }, { -56516, 10, -4 }, { -27377, 10, -4 }, { 4512, 10, -4 }, { -30065, 10, -4 }, { -14929, 10, -4 }, { -37226, 10, -4 }, { -35421, 10, -4 }, { -7593, 10, -4 }, { -52443, 10, -4 }, { -5072, 10, -3 }, { -32226, 10, -4 }, { 7038, 10, -4 }, { 12666, 10, -4 }, { -28009, 10, -4 }, { -15684, 10, -4 }, { 26526, 10, -4 }, { -2735, 10, -4 }, { 984, 10, -3 }, { 22723, 10, -4 }, { 34803, 10, -4 }, { 31328, 10, -4 }, { 34932, 10, -4 }, { 4788, 10, -3 }, { 44406, 10, -4 }, { 52683, 10, -4 }, { 47735, 10, -4 }, { -1107, 10, -3 }, { -12882, 10, -4 }, { -34759, 10, -4 }, { -33859, 10, -4 }, { -31845, 10, -4 }, { -31931, 10, -4 }, { -12083, 10, -4 }, { -56431, 10, -4 }, { -56883, 10, -4 }, { -53848, 10, -4 }, { -54848, 10, -4 }, { -66684, 10, -4 }, { 10743, 10, -4 }, { 9299, 10, -4 }, { -23198, 10, -4 }, { -29064, 10, -4 }, { -36981, 10, -4 }, { -14979, 10, -4 }, { -16829, 10, -4 }, { -3304, 10, -4 }, { -1716, 10, -4 }, { 1061, 10, -3 }, { 8759, 10, -4 }, { 22039, 10, -4 }, { 23861, 10, -4 }, { 31312, 10, -4 }, { 25086, 10, -4 }, { 35792, 10, -4 }, { 33732, 10, -4 }, { 48147, 10, -4 }, { 62848, 10, -4 }, { 49212, 10, -4 }, { 56376, 10, -4 }, { 47436, 10, -4 } }, y { { 1281, 10, -4 }, { -19327, 10, -4 }, { 8593, 10, -4 }, { -18969, 10, -4 }, { 17556, 10, -4 }, { -25891, 10, -4 }, { -6338, 10, -4 }, { -7886, 10, -4 }, { -7062, 10, -4 }, { -17273, 10, -4 }, { -6631, 10, -4 }, { -7852, 10, -4 }, { -17599, 10, -4 }, { 7254, 10, -4 }, { -3163, 10, -4 }, { -1696, 10, -3 }, { 31417, 10, -4 }, { 35971, 10, -4 }, { -19966, 10, -4 }, { 34085, 10, -4 }, { 3804, 10, -3 }, { 3684, 10, -3 }, { -9734, 10, -4 }, { -33044, 10, -4 }, { 40792, 10, -4 }, { -1258, 10, -3 }, { -35889, 10, -4 }, { -25657, 10, -4 }, { 39995, 10, -4 }, { -539, 10, -4 }, { -17708, 10, -4 }, { 132, 10, -3 }, { -16082, 10, -4 }, { -27103, 10, -4 }, { -15962, 10, -4 }, { 734, 10, -4 }, { 1599, 10, -4 }, { -9312, 10, -4 }, { -26224, 10, -4 }, { -8762, 10, -4 }, { -19108, 10, -4 }, { 2437, 10, -4 }, { 2212, 10, -4 }, { 15569, 10, -4 }, { 37239, 10, -4 }, { 33073, 10, -4 }, { 30302, 10, -4 }, { 46534, 10, -4 }, { 40088, 10, -4 }, { 23651, 10, -4 }, { 31726, 10, -4 }, { 48379, 10, -4 }, { 43272, 10, -4 }, { 26533, 10, -4 }, { 536, 10, -4 }, { -41195, 10, -4 }, { 34164, 10, -4 }, { 51002, 10, -4 }, { -46071, 10, -4 }, { -28044, 10, -4 }, { 29928, 10, -4 }, { 42536, 10, -4 }, { 46977, 10, -4 } }, z { { 12515, 10, -4 }, { -14052, 10, -4 }, { -13177, 10, -4 }, { 7537, 10, -4 }, { 576, 10, -3 }, { -11094, 10, -4 }, { 4008, 10, -4 }, { 5881, 10, -4 }, { 1761, 10, -3 }, { -5405, 10, -4 }, { -7406, 10, -4 }, { 16137, 10, -4 }, { -583, 10, -3 }, { -219, 10, -3 }, { -5909, 10, -4 }, { -6453, 10, -4 }, { 2016, 10, -4 }, { -5749, 10, -4 }, { -2286, 10, -4 }, { 2225, 10, -4 }, { -5579, 10, -4 }, { 2593, 10, -4 }, { 2338, 10, -4 }, { -2983, 10, -4 }, { -5724, 10, -4 }, { 6264, 10, -4 }, { 944, 10, -4 }, { 5567, 10, -4 }, { 2442, 10, -4 }, { 13036, 10, -4 }, { 10362, 10, -4 }, { 24212, 10, -4 }, { 22917, 10, -4 }, { -2048, 10, -4 }, { -15712, 10, -4 }, { -14116, 10, -4 }, { 12258, 10, -4 }, { 26048, 10, -4 }, { -11828, 10, -4 }, { -1081, 10, -3 }, { 68, 10, -2 }, { -14559, 10, -4 }, { 3307, 10, -4 }, { 14778, 10, -4 }, { 11232, 10, -4 }, { -4048, 10, -4 }, { -15115, 10, -4 }, { -8446, 10, -4 }, { 11391, 10, -4 }, { 5376, 10, -4 }, { -1452, 10, -3 }, { -9087, 10, -4 }, { 11449, 10, -4 }, { 616, 10, -3 }, { 2869, 10, -4 }, { -6542, 10, -4 }, { -14415, 10, -4 }, { -9527, 10, -4 }, { 403, 10, -4 }, { 8585, 10, -4 }, { 6406, 10, -4 }, { -3774, 10, -4 }, { 10867, 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 "017AB96F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512134, 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 { 5582, 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 { "10670039 82 18338250263041438094", "1100329 8 18121786027998999229", "12422481 6 18340497681451099769", "12677640 9 17475229580306260270", "13140716 1 18338526248591650849", "13402501 40 17909541758002360272", "15264996 154 18261407684467485558", "16067690 210 17899968344956293768", "16120349 306 17911240842695928944", "17627616 140 18265613363392976340", "17844677 252 18340488846750791902", "17852330 134 18267283487997586495", "17859628 97 17907022033828540933", "19611394 137 18260556649535453042", "20721686 56 18263362650153276000", "21033648 29 17773012190740494714", "21344244 246 18122892399332586503", "23559900 14 18337660950161963315", "373842 8 18409724080291955744", "5104073 3 18265891346514153706", "57091435 65 18338242664601206252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57607, 10, -2 }, { 1274, 10, -2 }, { 623, 10, -2 }, { 12, 10, -1 }, { 167, 10, -2 }, { 695, 10, -2 }, { 23, 10, -2 }, { -606, 10, -2 }, { 451, 10, -2 }, { 69, 10, -1 }, { -94, 10, -2 }, { -79, 10, -2 }, { -32, 10, -2 }, { 19, 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 { 1173549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3386, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 112, 59, 37, 71, 87, 75, 57, 122, 101, 68, 64, 40, 38, 34, 114, 53, 108, 110, 124, 82, 63, 102, 74, 49, 100, 13, 20, 95, 125, 58, 2, 55, 117, 31, 33, 93, 81, 62, 8, 120, 51, 70, 80, 123, 73, 9, 84, 111, 61, 115, 24, 89, 72, 99, 78, 105, 3, 65, 116, 56, 119, 39, 16, 106, 109, 90, 28, 85, 25, 76, 60, 113, 94, 41, 88, 12, 121, 54, 91, 50, 45, 52, 98, 29, 23, 104, 107, 77, 97, 26, 44, 79, 6, 92, 47, 83, 7, 69, 96, 11, 103, 66, 36, 30, 21, 17, 22, 86, 48, 4, 18, 67, 32, 43, 42, 27, 5, 14, 19, 118, 46, 15, 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 { "26", "1 -0.11", "11 0.28", "12 0.27", "13 0.27", "14 0.57", "15 0.06", "16 0.3", "17 0.3", "19 0.09", "2 -0.22", "23 -0.15", "24 -0.15", "26 0.11", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.9", "41 0.36", "44 0.37", "5 -0.73", "55 0.15", "56 0.15", "59 0.15", "6 -0.51", "60 0.15", "7 0.06" } }, { 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 { 128, 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 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "5 18 20 21 22 25 hydrophobe", "5 2 6 11 15 16 rings", "6 19 23 24 26 27 28 rings", "6 4 7 9 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }