PC-Compounds ::= { { id { id cid 44601713 }, 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 }, element { s, f, f, o, o, n, 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, c, c, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 34 }, aid2 { 31, 34, 34, 34, 14, 18, 21, 8, 10, 11, 10, 21, 36, 13, 33, 12, 16, 17, 13, 35, 19, 15, 20, 23, 24, 27, 37, 28, 38, 22, 25, 39, 40, 41, 22, 42, 26, 43, 29, 44, 30, 45, 26, 46, 33, 32, 47, 32, 48, 31, 49, 31, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, triple, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 25, ltop 18, lbottom 46, right 26, rtop 21, rbottom 33, parity same, type planar } }, 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 }, conformers { { x { { 57756, 10, -4 }, { 5332, 10, -3 }, { 70056, 10, -4 }, { -8867, 10, -4 }, { -18539, 10, -4 }, { -7074, 10, -4 }, { -19991, 10, -4 }, { 2782, 10, -4 }, { -57123, 10, -4 }, { -9991, 10, -4 }, { -1321, 10, -3 }, { -1451, 10, -4 }, { 6178, 10, -4 }, { -318, 10, -4 }, { 13609, 10, -4 }, { -26917, 10, -4 }, { -5635, 10, -4 }, { -21341, 10, -4 }, { 1692, 10, -3 }, { -7195, 10, -4 }, { -23554, 10, -4 }, { -20848, 10, -4 }, { 23212, 10, -4 }, { 17475, 10, -4 }, { -32828, 10, -4 }, { -34705, 10, -4 }, { -3305, 10, -3 }, { -11767, 10, -4 }, { 3668, 10, -3 }, { 30944, 10, -4 }, { 40546, 10, -4 }, { -25474, 10, -4 }, { -47081, 10, -4 }, { 57481, 10, -4 }, { -723, 10, -4 }, { -25028, 10, -4 }, { -32982, 10, -4 }, { 5049, 10, -4 }, { 14745, 10, -4 }, { 26484, 10, -4 }, { 181, 10, -2 }, { -305, 10, -3 }, { -29223, 10, -4 }, { 2051, 10, -3 }, { 10292, 10, -4 }, { -41212, 10, -4 }, { -43719, 10, -4 }, { -5873, 10, -4 }, { 44024, 10, -4 }, { 33728, 10, -4 }, { -30248, 10, -4 }, { 51065, 10, -4 } }, y { { 13258, 10, -4 }, { -12428, 10, -4 }, { -4955, 10, -4 }, { 20254, 10, -4 }, { 13888, 10, -4 }, { -21781, 10, -4 }, { -1329, 10, -4 }, { -29392, 10, -4 }, { 22357, 10, -4 }, { -10807, 10, -4 }, { -25506, 10, -4 }, { -11274, 10, -4 }, { -22922, 10, -4 }, { 19106, 10, -4 }, { 17699, 10, -4 }, { -28072, 10, -4 }, { -26659, 10, -4 }, { 21455, 10, -4 }, { -28242, 10, -4 }, { 19559, 10, -4 }, { 10084, 10, -4 }, { 21088, 10, -4 }, { 16435, 10, -4 }, { 17609, 10, -4 }, { 22853, 10, -4 }, { 18016, 10, -4 }, { -31793, 10, -4 }, { -30378, 10, -4 }, { 15079, 10, -4 }, { 16254, 10, -4 }, { 14989, 10, -4 }, { -32947, 10, -4 }, { 20426, 10, -4 }, { -1926, 10, -4 }, { -4272, 10, -4 }, { -3286, 10, -4 }, { -2733, 10, -3 }, { -24638, 10, -4 }, { -38538, 10, -4 }, { -28162, 10, -4 }, { -22264, 10, -4 }, { 1888, 10, -3 }, { 21809, 10, -4 }, { 16466, 10, -4 }, { 18588, 10, -4 }, { 28095, 10, -4 }, { -33812, 10, -4 }, { -31259, 10, -4 }, { 14101, 10, -4 }, { 16288, 10, -4 }, { -35843, 10, -4 }, { -1075, 10, -4 } }, z { { -711, 10, -4 }, { 1593, 10, -4 }, { 13291, 10, -4 }, { -4714, 10, -4 }, { 27984, 10, -4 }, { 6139, 10, -4 }, { 10335, 10, -4 }, { 11192, 10, -4 }, { 23156, 10, -4 }, { 13697, 10, -4 }, { -5835, 10, -4 }, { 24444, 10, -4 }, { 22374, 10, -4 }, { -15214, 10, -4 }, { -11737, 10, -4 }, { -6144, 10, -4 }, { -17489, 10, -4 }, { -9973, 10, -4 }, { 30927, 10, -4 }, { -27119, 10, -4 }, { 17435, 10, -4 }, { -23716, 10, -4 }, { -21775, 10, -4 }, { 1665, 10, -4 }, { -1845, 10, -4 }, { 10962, 10, -4 }, { -18106, 10, -4 }, { -29454, 10, -4 }, { -18412, 10, -4 }, { 5029, 10, -4 }, { -5008, 10, -4 }, { -29761, 10, -4 }, { 17669, 10, -4 }, { 9121, 10, -4 }, { 32636, 10, -4 }, { 173, 10, -3 }, { 2852, 10, -4 }, { -17445, 10, -4 }, { 33949, 10, -4 }, { 25596, 10, -4 }, { 40024, 10, -4 }, { -37077, 10, -4 }, { -30515, 10, -4 }, { -32302, 10, -4 }, { 9765, 10, -4 }, { -6434, 10, -4 }, { -18343, 10, -4 }, { -38533, 10, -4 }, { -2637, 10, -3 }, { 15538, 10, -4 }, { -39077, 10, -4 }, { 17927, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8917100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 920845, 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 { 45674, 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 { "10032420 55 17197698513134219472", "11607047 141 16907542506108095345", "12156800 1 17631429281449701207", "12422481 6 18265073399835270403", "12788726 201 17838635696525968837", "13004483 165 17627795545585021509", "13642711 20 14641852548152045421", "15324884 4 17184442349519015675", "15361156 5 18336278907602326628", "15420108 30 18340209562344312073", "20764821 26 17894905227244209894", "3027735 51 18116129225383442222", "3298306 158 17678169387634127500", "35225 105 17625863626504252765", "5080951 261 18269820051736080132", "5265222 85 17822307764644772172", "563151 248 18411985745207176140", "6438718 38 18122367888481791845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65734, 10, -2 }, { 988, 10, -2 }, { 481, 10, -2 }, { 355, 10, -2 }, { 1587, 10, -2 }, { 294, 10, -2 }, { 6, 10, -2 }, { -353, 10, -2 }, { -335, 10, -2 }, { -454, 10, -2 }, { 132, 10, -2 }, { -245, 10, -2 }, { 147, 10, -2 }, { -476, 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 { 1422054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 3, 108, 57, 25, 123, 65, 97, 102, 88, 59, 47, 112, 60, 69, 78, 51, 7, 113, 96, 127, 83, 86, 35, 13, 46, 49, 75, 91, 54, 133, 18, 106, 71, 63, 130, 85, 45, 104, 58, 90, 68, 48, 66, 109, 56, 95, 107, 19, 89, 77, 24, 36, 67, 124, 132, 53, 110, 87, 2, 15, 76, 64, 27, 43, 9, 99, 42, 79, 16, 33, 115, 93, 22, 120, 21, 82, 84, 34, 105, 114, 62, 103, 111, 119, 20, 101, 125, 128, 121, 39, 80, 40, 73, 118, 8, 32, 100, 70, 92, 122, 14, 117, 94, 72, 129, 31, 37, 61, 29, 12, 52, 11, 116, 50, 38, 126, 23, 55, 131, 17, 6, 10, 44, 81, 74, 5, 41, 30, 98, 4, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.33", "10 -0.09", "11 -0.02", "12 -0.15", "13 0.11", "14 0.09", "15 0.05", "16 -0.15", "17 -0.15", "18 0.09", "19 0.18", "2 -0.34", "20 -0.15", "21 0.62", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.1", "32 -0.15", "33 0.49", "34 0.91", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "4 -0.28", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.59", "7 -0.49", "8 -0.71", "9 -0.56" } }, { 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 { 8, 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 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "5 4 14 18 20 22 rings", "5 6 8 10 12 13 rings", "6 11 16 17 27 28 32 rings", "6 15 23 24 29 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }