PC-Compounds ::= { { id { id cid 176873 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, o, o, n, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 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, 18, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 41 }, aid2 { 19, 21, 28, 31, 35, 40, 78, 40, 16, 21, 26, 19, 20, 53, 18, 31, 61, 28, 34, 67, 29, 35, 70, 32, 42, 42, 79, 80, 42, 81, 82, 17, 19, 43, 22, 23, 44, 21, 25, 45, 24, 28, 46, 47, 48, 49, 50, 51, 52, 27, 54, 55, 30, 56, 57, 58, 59, 60, 32, 62, 63, 31, 33, 64, 36, 37, 65, 66, 40, 68, 69, 35, 71, 72, 38, 73, 39, 74, 41, 75, 41, 76, 77 }, order { double, double, double, double, double, single, single, double, 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 17, bottom 19, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 21, bottom 25, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 9, top 24, bottom 28, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 12, top 33, bottom 31, below 64, parity counterclockwise, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 9549, 10, -4 }, { -18431, 10, -4 }, { 2009, 10, -3 }, { -31528, 10, -4 }, { -10165, 10, -4 }, { -54669, 10, -4 }, { -41679, 10, -4 }, { -4056, 10, -4 }, { 24848, 10, -4 }, { -29561, 10, -4 }, { 15331, 10, -4 }, { -1799, 10, -3 }, { 69307, 10, -4 }, { 93184, 10, -4 }, { 82581, 10, -4 }, { 7601, 10, -4 }, { 16511, 10, -4 }, { -28409, 10, -4 }, { 14321, 10, -4 }, { 30673, 10, -4 }, { -16667, 10, -4 }, { 27685, 10, -4 }, { 8264, 10, -4 }, { 4501, 10, -3 }, { -41323, 10, -4 }, { -1804, 10, -4 }, { 5419, 10, -3 }, { 21741, 10, -4 }, { -31521, 10, -4 }, { -40724, 10, -4 }, { -312, 10, -2 }, { 68623, 10, -4 }, { -41509, 10, -4 }, { 4922, 10, -4 }, { -8342, 10, -4 }, { -44906, 10, -4 }, { -35984, 10, -4 }, { -44351, 10, -4 }, { -35428, 10, -4 }, { -45661, 10, -4 }, { -39612, 10, -4 }, { 8109, 10, -3 }, { 3797, 10, -4 }, { 2132, 10, -3 }, { -26596, 10, -4 }, { 30199, 10, -4 }, { 2362, 10, -3 }, { 33984, 10, -4 }, { 34223, 10, -4 }, { 1476, 10, -3 }, { 932, 10, -4 }, { 2885, 10, -4 }, { 27804, 10, -4 }, { 48623, 10, -4 }, { 45421, 10, -4 }, { -43658, 10, -4 }, { -49803, 10, -4 }, { -6571, 10, -4 }, { -6211, 10, -4 }, { 8806, 10, -4 }, { -29149, 10, -4 }, { 53922, 10, -4 }, { 50606, 10, -4 }, { -3399, 10, -3 }, { 74648, 10, -4 }, { 72423, 10, -4 }, { 17367, 10, -4 }, { -37406, 10, -4 }, { -50624, 10, -4 }, { -15385, 10, -4 }, { 592, 10, -3 }, { 5812, 10, -4 }, { -48596, 10, -4 }, { -32932, 10, -4 }, { -47604, 10, -4 }, { -31792, 10, -4 }, { -39189, 10, -4 }, { -57564, 10, -4 }, { 101844, 10, -4 }, { 93918, 10, -4 }, { 91707, 10, -4 }, { 74556, 10, -4 } }, y { { -226, 10, -4 }, { 16314, 10, -4 }, { -18992, 10, -4 }, { -12437, 10, -4 }, { -27699, 10, -4 }, { -56922, 10, -4 }, { -52438, 10, -4 }, { 14627, 10, -4 }, { 1565, 10, -4 }, { -5017, 10, -4 }, { -30417, 10, -4 }, { -33955, 10, -4 }, { 1772, 10, -4 }, { -844, 10, -4 }, { 7582, 10, -4 }, { 18908, 10, -4 }, { 29267, 10, -4 }, { 9231, 10, -4 }, { 6079, 10, -4 }, { -11672, 10, -4 }, { 13981, 10, -4 }, { 33748, 10, -4 }, { 41267, 10, -4 }, { -12117, 10, -4 }, { 16365, 10, -4 }, { 10832, 10, -4 }, { -3416, 10, -4 }, { -20731, 10, -4 }, { -28791, 10, -4 }, { 31102, 10, -4 }, { -1467, 10, -3 }, { -3579, 10, -4 }, { -37505, 10, -4 }, { -38933, 10, -4 }, { -32789, 10, -4 }, { 35808, 10, -4 }, { 40042, 10, -4 }, { 49453, 10, -4 }, { 53685, 10, -4 }, { -49526, 10, -4 }, { 58391, 10, -4 }, { 2657, 10, -4 }, { 23643, 10, -4 }, { 25215, 10, -4 }, { 10756, 10, -4 }, { -14436, 10, -4 }, { 38211, 10, -4 }, { 41294, 10, -4 }, { 25487, 10, -4 }, { 4895, 10, -3 }, { 3861, 10, -3 }, { 4584, 10, -3 }, { 6856, 10, -4 }, { -22478, 10, -4 }, { -884, 10, -3 }, { 1494, 10, -3 }, { 11891, 10, -4 }, { 1203, 10, -4 }, { 18429, 10, -4 }, { 9755, 10, -4 }, { -7902, 10, -4 }, { -6937, 10, -4 }, { 6943, 10, -4 }, { -28342, 10, -4 }, { 2545, 10, -4 }, { -13865, 10, -4 }, { -31205, 10, -4 }, { -40961, 10, -4 }, { -31746, 10, -4 }, { -37859, 10, -4 }, { -39757, 10, -4 }, { -48822, 10, -4 }, { 2894, 10, -3 }, { 36656, 10, -4 }, { 53116, 10, -4 }, { 60654, 10, -4 }, { 69015, 10, -4 }, { -64838, 10, -4 }, { 302, 10, -4 }, { -4678, 10, -4 }, { 8361, 10, -4 }, { 10592, 10, -4 } }, z { { -23213, 10, -4 }, { -19008, 10, -4 }, { 12775, 10, -4 }, { 20649, 10, -4 }, { -16544, 10, -4 }, { 9214, 10, -4 }, { -893, 10, -3 }, { -836, 10, -4 }, { -5974, 10, -4 }, { -1269, 10, -4 }, { -6863, 10, -4 }, { 4401, 10, -4 }, { 7258, 10, -4 }, { 7014, 10, -4 }, { 25347, 10, -4 }, { -8831, 10, -4 }, { -2046, 10, -4 }, { 1565, 10, -4 }, { -13752, 10, -4 }, { -7676, 10, -4 }, { -7, 10, -1 }, { -1145, 10, -3 }, { 2572, 10, -4 }, { -2657, 10, -4 }, { -2295, 10, -4 }, { 13124, 10, -4 }, { -11259, 10, -4 }, { 708, 10, -4 }, { 2853, 10, -4 }, { 775, 10, -4 }, { 8562, 10, -4 }, { -6349, 10, -4 }, { 10331, 10, -4 }, { -1489, 10, -4 }, { -5497, 10, -4 }, { 13222, 10, -4 }, { -8827, 10, -4 }, { 16068, 10, -4 }, { -5981, 10, -4 }, { 2248, 10, -4 }, { 6466, 10, -4 }, { 12596, 10, -4 }, { -17994, 10, -4 }, { 6918, 10, -4 }, { 12229, 10, -4 }, { -18268, 10, -4 }, { -20594, 10, -4 }, { -6609, 10, -4 }, { -14361, 10, -4 }, { 6913, 10, -4 }, { 1023, 10, -3 }, { -5808, 10, -4 }, { 2147, 10, -4 }, { -281, 10, -3 }, { 7809, 10, -4 }, { -12935, 10, -4 }, { 3068, 10, -4 }, { 15114, 10, -4 }, { 19633, 10, -4 }, { 15408, 10, -4 }, { -11003, 10, -4 }, { -21641, 10, -4 }, { -11274, 10, -4 }, { -7818, 10, -4 }, { -13167, 10, -4 }, { -6624, 10, -4 }, { -16782, 10, -4 }, { 19892, 10, -4 }, { 1236, 10, -3 }, { 13412, 10, -4 }, { 9368, 10, -4 }, { -6063, 10, -4 }, { 20793, 10, -4 }, { -18677, 10, -4 }, { 2576, 10, -3 }, { -13476, 10, -4 }, { 8676, 10, -4 }, { 4194, 10, -4 }, { 1217, 10, -3 }, { -2341, 10, -4 }, { 29699, 10, -4 }, { 30769, 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 "0002B2E900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 111723, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86391, 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 { "10439779 11 18337388245076084434", "10864689 126 18197784306887571316", "10940486 97 18261126157091798941", "12677640 9 18412265060074423589", "14068700 675 18190742122877721446", "14725015 67 18266177416594252243", "15400415 2 17977108959258199996", "15444296 121 18408889516722871044", "15968369 153 18127689546287759918", "16664035 7 18196929083491954067", "4616759 239 18200582610861126312", "9896288 288 18410575089301730242", "9961470 85 18124035633421766150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78341, 10, -2 }, { 1616, 10, -2 }, { 915, 10, -2 }, { 16, 10, -1 }, { 4224, 10, -2 }, { 364, 10, -2 }, { -23, 10, -2 }, { -506, 10, -2 }, { -813, 10, -2 }, { -2151, 10, -2 }, { -96, 10, -2 }, { 96, 10, -2 }, { -43, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1604223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4445, 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 { 2, 26, 44, 42, 28, 41, 37, 38, 36, 40, 16, 31, 27, 43, 22, 13, 35, 17, 11, 19, 20, 15, 39, 7, 4, 8, 32, 25, 23, 30, 24, 18, 5, 9, 10, 34, 12, 29, 21, 3, 14, 6, 1, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 -0.73", "11 -0.73", "12 -0.73", "13 -0.7", "14 -0.85", "15 -0.85", "16 0.36", "18 0.36", "19 0.57", "2 -0.57", "20 0.36", "21 0.57", "25 0.14", "26 0.3", "28 0.57", "29 0.36", "3 -0.57", "30 -0.14", "31 0.57", "32 0.25", "33 0.06", "34 0.36", "35 0.57", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.66", "41 -0.15", "42 0.55", "5 -0.57", "53 0.37", "6 -0.65", "61 0.37", "67 0.37", "7 -0.57", "70 0.37", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.5", "79 0.4", "8 -0.66", "80 0.4", "81 0.4", "82 0.4", "9 -0.73" } }, { 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 { 11, 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 { "17", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 14 donor", "1 15 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 17 22 23 hydrophobe", "3 6 7 40 anion", "4 13 14 15 42 cation", "6 30 36 37 38 39 41 rings" } } }, count { heavy-atom 42, 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 32 } } }