PC-Compounds ::= { { id { id cid 60157293 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 12, 22, 28, 21, 22, 27, 32, 26, 14, 21, 25, 26, 30, 58, 12, 13, 14, 22, 11, 15, 16, 36, 18, 37, 23, 38, 17, 39, 40, 18, 19, 42, 43, 20, 44, 45, 21, 24, 41, 46, 20, 47, 48, 49, 50, 51, 52, 53, 26, 54, 55, 27, 56, 57, 29, 59, 60, 61, 31, 62, 33, 63, 64, 32, 65, 66, 34, 67, 68, 35, 69, 70, 71, 72, 73 }, order { single, single, single, single, double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 12, top 13, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 23, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 13, top 21, bottom 24, below 41, parity clockwise, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 13455, 10, -4 }, { -14946, 10, -4 }, { -3044, 10, -4 }, { 284, 10, -3 }, { 42623, 10, -4 }, { -43351, 10, -4 }, { 10198, 10, -4 }, { -4203, 10, -3 }, { -823, 10, -4 }, { 35643, 10, -4 }, { 25513, 10, -4 }, { 214, 10, -3 }, { -12558, 10, -4 }, { 11601, 10, -4 }, { 37563, 10, -4 }, { 31362, 10, -4 }, { -14776, 10, -4 }, { 23622, 10, -4 }, { 44142, 10, -4 }, { 40249, 10, -4 }, { -2022, 10, -4 }, { -384, 10, -3 }, { -924, 10, -3 }, { -22264, 10, -4 }, { 22257, 10, -4 }, { -36948, 10, -4 }, { 2981, 10, -3 }, { -18951, 10, -4 }, { 2648, 10, -3 }, { -55792, 10, -4 }, { 37986, 10, -4 }, { 47528, 10, -4 }, { -57906, 10, -4 }, { -72419, 10, -4 }, { -74102, 10, -4 }, { 45348, 10, -4 }, { 29111, 10, -4 }, { 4563, 10, -4 }, { -10514, 10, -4 }, { -21919, 10, -4 }, { -20784, 10, -4 }, { 43754, 10, -4 }, { 28043, 10, -4 }, { 20911, 10, -4 }, { 32577, 10, -4 }, { 32838, 10, -4 }, { 40906, 10, -4 }, { 55043, 10, -4 }, { 49258, 10, -4 }, { 35084, 10, -4 }, { -9696, 10, -4 }, { -19007, 10, -4 }, { -7146, 10, -4 }, { -17611, 10, -4 }, { -22069, 10, -4 }, { 28489, 10, -4 }, { 19737, 10, -4 }, { -35966, 10, -4 }, { -20878, 10, -4 }, { -11226, 10, -4 }, { -28151, 10, -4 }, { 16952, 10, -4 }, { -58507, 10, -4 }, { -62129, 10, -4 }, { 39172, 10, -4 }, { 57741, 10, -4 }, { -54838, 10, -4 }, { -51349, 10, -4 }, { -75586, 10, -4 }, { -7898, 10, -3 }, { -71277, 10, -4 }, { -84538, 10, -4 }, { -67904, 10, -4 } }, y { { -22208, 10, -4 }, { -14369, 10, -4 }, { 39118, 10, -4 }, { -287, 10, -3 }, { 20521, 10, -4 }, { 1807, 10, -3 }, { 19996, 10, -4 }, { 9326, 10, -4 }, { -2655, 10, -4 }, { -2045, 10, -3 }, { -14681, 10, -4 }, { -15729, 10, -4 }, { 488, 10, -3 }, { 6088, 10, -4 }, { -35505, 10, -4 }, { -1919, 10, -3 }, { 18741, 10, -4 }, { 108, 10, -4 }, { -39764, 10, -4 }, { -29196, 10, -4 }, { 26826, 10, -4 }, { -6469, 10, -4 }, { -2592, 10, -3 }, { 18772, 10, -4 }, { 28231, 10, -4 }, { 15509, 10, -4 }, { 24721, 10, -4 }, { -18732, 10, -4 }, { 2482, 10, -3 }, { 5083, 10, -4 }, { 20395, 10, -4 }, { 1791, 10, -3 }, { -9217, 10, -4 }, { -13845, 10, -4 }, { -28318, 10, -4 }, { -15455, 10, -4 }, { -16185, 10, -4 }, { -13306, 10, -4 }, { 615, 10, -3 }, { -775, 10, -4 }, { 24286, 10, -4 }, { -38016, 10, -4 }, { -40827, 10, -4 }, { -22156, 10, -4 }, { -9085, 10, -4 }, { 5707, 10, -4 }, { -49782, 10, -4 }, { -40035, 10, -4 }, { -24226, 10, -4 }, { -33603, 10, -4 }, { -32035, 10, -4 }, { -21619, 10, -4 }, { -33205, 10, -4 }, { 12468, 10, -4 }, { 28889, 10, -4 }, { 27153, 10, -4 }, { 38878, 10, -4 }, { 7721, 10, -4 }, { -10163, 10, -4 }, { -25169, 10, -4 }, { -24535, 10, -4 }, { 27699, 10, -4 }, { 594, 10, -3 }, { 11982, 10, -4 }, { 19156, 10, -4 }, { 14412, 10, -4 }, { -10026, 10, -4 }, { -1594, 10, -3 }, { -12849, 10, -4 }, { -745, 10, -3 }, { -29604, 10, -4 }, { -31421, 10, -4 }, { -34992, 10, -4 } }, z { { 13044, 10, -4 }, { -3634, 10, -4 }, { 8962, 10, -4 }, { -12859, 10, -4 }, { -3094, 10, -4 }, { 99, 10, -2 }, { 9334, 10, -4 }, { -11591, 10, -4 }, { 11077, 10, -4 }, { 4807, 10, -4 }, { 14539, 10, -4 }, { 18989, 10, -4 }, { 17328, 10, -4 }, { 10716, 10, -4 }, { 6344, 10, -4 }, { -978, 10, -3 }, { 11391, 10, -4 }, { 12274, 10, -4 }, { -6745, 10, -4 }, { -17096, 10, -4 }, { 9907, 10, -4 }, { -3259, 10, -4 }, { 19179, 10, -4 }, { -1936, 10, -4 }, { 7704, 10, -4 }, { -261, 10, -4 }, { -4788, 10, -4 }, { -16661, 10, -4 }, { -18134, 10, -4 }, { -12764, 10, -4 }, { -25087, 10, -4 }, { -15495, 10, -4 }, { -7903, 10, -4 }, { -9384, 10, -4 }, { -5026, 10, -4 }, { 6119, 10, -4 }, { 24796, 10, -4 }, { 29439, 10, -4 }, { 28061, 10, -4 }, { 16749, 10, -4 }, { 18747, 10, -4 }, { 15015, 10, -4 }, { 7425, 10, -4 }, { -11193, 10, -4 }, { -13759, 10, -4 }, { 13159, 10, -4 }, { -9748, 10, -4 }, { -5636, 10, -4 }, { -20878, 10, -4 }, { -25683, 10, -4 }, { 10115, 10, -4 }, { 21475, 10, -4 }, { 27126, 10, -4 }, { -9492, 10, -4 }, { -623, 10, -3 }, { 16666, 10, -4 }, { 7149, 10, -4 }, { -19575, 10, -4 }, { -23176, 10, -4 }, { -20976, 10, -4 }, { -15624, 10, -4 }, { -22341, 10, -4 }, { -23339, 10, -4 }, { -708, 10, -3 }, { -35753, 10, -4 }, { -15838, 10, -4 }, { 2601, 10, -4 }, { -1357, 10, -3 }, { -19831, 10, -4 }, { -337, 10, -3 }, { 5471, 10, -4 }, { -6143, 10, -4 }, { -11099, 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 "0395ED6D0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 732181, 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 { 55845, 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 { "10190108 129 17832735699888572867", "11513181 2 17838912434427708126", "11578080 2 17386306366518472894", "117089 54 18272934891306508351", "12156800 1 16127219292457928964", "12422481 6 16558177199627403743", "13009979 54 17775000134013112105", "14068700 675 18122623851774685792", "17909252 39 18201998837001979754", "1813 80 18118958092987547402", "20775438 99 18338221773732916671", "21344244 246 18409731755709282390", "22899556 105 18342469148321723887", "57527295 17 18198927871309554836", "70251023 43 18338796711044991315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67511, 10, -2 }, { 1237, 10, -2 }, { 489, 10, -2 }, { 206, 10, -2 }, { 2404, 10, -2 }, { 97, 10, -2 }, { -26, 10, -2 }, { 716, 10, -2 }, { -762, 10, -2 }, { -466, 10, -2 }, { -14, 10, -2 }, { -102, 10, -2 }, { 1, 10, -2 }, { -162, 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 { 1425972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 15, 21, 62, 43, 16, 12, 35, 34, 6, 74, 26, 22, 52, 1, 49, 33, 53, 77, 48, 60, 39, 61, 8, 69, 73, 13, 45, 11, 5, 72, 56, 27, 70, 24, 4, 40, 75, 58, 55, 76, 66, 23, 18, 47, 30, 20, 2, 14, 41, 63, 46, 38, 51, 71, 57, 9, 65, 19, 10, 7, 29, 31, 68, 3, 44, 50, 42, 78, 37, 67, 25, 59, 28, 54, 32, 64, 17, 36 } } } } }, 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 -0.56", "11 0.42", "12 0.28", "14 -0.03", "17 0.06", "18 -0.29", "2 -0.43", "21 0.57", "22 0.66", "24 0.06", "25 0.48", "26 0.57", "27 -0.04", "28 0.28", "29 -0.15", "3 -0.57", "30 0.3", "31 -0.15", "32 -0.01", "4 -0.57", "46 0.15", "5 -0.28", "58 0.37", "6 -0.57", "62 0.15", "65 0.15", "66 0.15", "7 -0.47", "8 -0.73", "9 0.2" } }, { 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 { 132, 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 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 10 15 16 19 20 rings", "5 5 27 29 31 32 rings", "6 1 9 11 12 14 18 rings", "6 7 9 13 14 17 21 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }