PC-Compound ::= { id { id cid 20801164 }, 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 }, element { cl, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 43, 43, 43, 44, 44, 44 }, aid2 { 41, 36, 41, 22, 13, 35, 34, 37, 34, 37, 42, 42, 43, 42, 17, 18, 19, 14, 22, 55, 23, 24, 27, 30, 15, 16, 45, 17, 46, 47, 18, 48, 49, 50, 51, 52, 53, 20, 21, 54, 56, 57, 58, 59, 60, 61, 23, 25, 26, 28, 26, 62, 29, 30, 63, 64, 32, 65, 31, 66, 33, 32, 34, 67, 35, 68, 36, 38, 39, 69, 40, 70, 71, 72, 73, 41, 74, 44, 75, 76, 77, 78, 79 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 5, top 7, bottom 39, below 69, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 79958, 10, -4 }, { 55492, 10, -4 }, { 20464, 10, -4 }, { 31051, 10, -4 }, { -56458, 10, -4 }, { -51143, 10, -4 }, { -75778, 10, -4 }, { -76577, 10, -4 }, { -59724, 10, -4 }, { 33766, 10, -4 }, { 1502, 10, -3 }, { 186, 10, -3 }, { 20389, 10, -4 }, { 25369, 10, -4 }, { 38412, 10, -4 }, { 20944, 10, -4 }, { 37614, 10, -4 }, { 20727, 10, -4 }, { 33554, 10, -4 }, { 26652, 10, -4 }, { 47829, 10, -4 }, { 13268, 10, -4 }, { 211, 10, -3 }, { -998, 10, -3 }, { -9718, 10, -4 }, { -17474, 10, -4 }, { 12515, 10, -4 }, { -14583, 10, -4 }, { -30189, 10, -4 }, { 22253, 10, -4 }, { -34923, 10, -4 }, { -27222, 10, -4 }, { 33811, 10, -4 }, { -48041, 10, -4 }, { 38972, 10, -4 }, { 50699, 10, -4 }, { -69887, 10, -4 }, { 59411, 10, -4 }, { -78475, 10, -4 }, { 70164, 10, -4 }, { 69261, 10, -4 }, { -69665, 10, -4 }, { -71501, 10, -4 }, { -80227, 10, -4 }, { 27184, 10, -4 }, { 41049, 10, -4 }, { 46562, 10, -4 }, { 27873, 10, -4 }, { 11008, 10, -4 }, { 30501, 10, -4 }, { 4747, 10, -3 }, { 12597, 10, -4 }, { 18309, 10, -4 }, { 28181, 10, -4 }, { 9226, 10, -4 }, { 32735, 10, -4 }, { 16799, 10, -4 }, { 24921, 10, -4 }, { 53849, 10, -4 }, { 52982, 10, -4 }, { 47719, 10, -4 }, { -12636, 10, -4 }, { 7986, 10, -4 }, { 17408, 10, -4 }, { -8707, 10, -4 }, { -35995, 10, -4 }, { -30953, 10, -4 }, { 37727, 10, -4 }, { -69969, 10, -4 }, { 58299, 10, -4 }, { -78409, 10, -4 }, { -88881, 10, -4 }, { -74773, 10, -4 }, { 78129, 10, -4 }, { -61216, 10, -4 }, { -71622, 10, -4 }, { -76623, 10, -4 }, { -80351, 10, -4 }, { -90586, 10, -4 } }, y { { -26186, 10, -4 }, { -31955, 10, -4 }, { 3726, 10, -4 }, { -35657, 10, -4 }, { -12985, 10, -4 }, { -32727, 10, -4 }, { 63, 10, -4 }, { 21406, 10, -4 }, { 8408, 10, -4 }, { 46167, 10, -4 }, { 2032, 10, -3 }, { -13885, 10, -4 }, { -35956, 10, -4 }, { 2942, 10, -3 }, { 2703, 10, -3 }, { 43985, 10, -4 }, { 31999, 10, -4 }, { 48384, 10, -4 }, { 50896, 10, -4 }, { 40669, 10, -4 }, { 53546, 10, -4 }, { 7758, 10, -4 }, { -204, 10, -4 }, { -18225, 10, -4 }, { 4436, 10, -4 }, { -6859, 10, -4 }, { -2254, 10, -3 }, { -31211, 10, -4 }, { -8509, 10, -4 }, { -25399, 10, -4 }, { -2144, 10, -3 }, { -32601, 10, -4 }, { -18143, 10, -4 }, { -23226, 10, -4 }, { -25007, 10, -4 }, { -22049, 10, -4 }, { -13095, 10, -4 }, { -11571, 10, -4 }, { -22282, 10, -4 }, { -11676, 10, -4 }, { -22231, 10, -4 }, { 9813, 10, -4 }, { 32807, 10, -4 }, { 44784, 10, -4 }, { 2752, 10, -3 }, { 16388, 10, -4 }, { 32325, 10, -4 }, { 50452, 10, -4 }, { 45464, 10, -4 }, { 25394, 10, -4 }, { 30379, 10, -4 }, { 43205, 10, -4 }, { 59085, 10, -4 }, { 60449, 10, -4 }, { 23032, 10, -4 }, { 31776, 10, -4 }, { 37572, 10, -4 }, { 4525, 10, -3 }, { 44443, 10, -4 }, { 6044, 10, -3 }, { 58216, 10, -4 }, { 14808, 10, -4 }, { -31866, 10, -4 }, { -18333, 10, -4 }, { -3999, 10, -3 }, { 311, 10, -4 }, { -42636, 10, -4 }, { -926, 10, -3 }, { -16425, 10, -4 }, { -4078, 10, -4 }, { -18949, 10, -4 }, { -22179, 10, -4 }, { -32575, 10, -4 }, { -4345, 10, -4 }, { 3479, 10, -3 }, { 30821, 10, -4 }, { 53699, 10, -4 }, { 46786, 10, -4 }, { 42881, 10, -4 } }, z { { -38236, 10, -4 }, { -22429, 10, -4 }, { 33421, 10, -4 }, { -4755, 10, -4 }, { -1211, 10, -4 }, { -11829, 10, -4 }, { -5779, 10, -4 }, { -11222, 10, -4 }, { -20066, 10, -4 }, { 22, 10, -3 }, { 18499, 10, -4 }, { 18481, 10, -4 }, { 4153, 10, -4 }, { 2287, 10, -3 }, { 15226, 10, -4 }, { 21285, 10, -4 }, { 757, 10, -4 }, { 6613, 10, -4 }, { -13621, 10, -4 }, { -22601, 10, -4 }, { -18299, 10, -4 }, { 24266, 10, -4 }, { 18963, 10, -4 }, { 12959, 10, -4 }, { 13687, 10, -4 }, { 9846, 10, -4 }, { 23108, 10, -4 }, { 10508, 10, -4 }, { 4002, 10, -4 }, { 12128, 10, -4 }, { 1493, 10, -4 }, { 4701, 10, -4 }, { 8763, 10, -4 }, { -4541, 10, -4 }, { -1908, 10, -4 }, { -9311, 10, -4 }, { -6448, 10, -4 }, { -7292, 10, -4 }, { 2124, 10, -4 }, { -16638, 10, -4 }, { -25444, 10, -4 }, { -13073, 10, -4 }, { -18231, 10, -4 }, { -1514, 10, -3 }, { 33519, 10, -4 }, { 15294, 10, -4 }, { 20338, 10, -4 }, { 26828, 10, -4 }, { 25689, 10, -4 }, { -4335, 10, -4 }, { -3735, 10, -4 }, { 1406, 10, -4 }, { 6418, 10, -4 }, { -1423, 10, -3 }, { 10615, 10, -4 }, { -24596, 10, -4 }, { -18994, 10, -4 }, { -32426, 10, -4 }, { -1912, 10, -3 }, { -11514, 10, -4 }, { -28215, 10, -4 }, { 12693, 10, -4 }, { 26684, 10, -4 }, { 31891, 10, -4 }, { 12956, 10, -4 }, { 1449, 10, -4 }, { 276, 10, -3 }, { 13499, 10, -4 }, { -16903, 10, -4 }, { 45, 10, -3 }, { 12564, 10, -4 }, { -1275, 10, -4 }, { 1965, 10, -4 }, { -1684, 10, -3 }, { -15012, 10, -4 }, { -29006, 10, -4 }, { -20349, 10, -4 }, { -4375, 10, -4 }, { -18139, 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 "013D668C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 668704, 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 { 60989, 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 { "10556698 54 18335149717123002580", "11062273 29 18269258223085322152", "13383665 225 17902795498911509059", "14068700 675 18129957685053883178", "14747282 540 17542772120186953813", "15198563 99 18057339301135366460", "15357212 105 18408039624869148201", "15721738 15 18054797449085011680", "15968369 26 17983015845809051618", "16994733 274 17240489061539665391", "21716022 299 17987814007014979232", "23559900 14 18272927262806033955", "23576562 1 18341058436876478201", "24771750 20 18267588086028808143", "4046055 25 17986128335504503318", "4353968 344 17983313539036823350", "508180 173 18334582308502624803", "6608658 132 18051163353493033614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85021, 10, -2 }, { 2215, 10, -2 }, { 834, 10, -2 }, { 313, 10, -2 }, { 344, 10, -1 }, { 1237, 10, -2 }, { 31, 10, -2 }, { -268, 10, -2 }, { 2467, 10, -2 }, { -714, 10, -2 }, { 267, 10, -2 }, { -445, 10, -2 }, { 77, 10, -2 }, { 647, 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 { 1798751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4816, 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, 113, 86, 89, 60, 118, 52, 10, 102, 36, 57, 131, 84, 66, 72, 3, 107, 96, 105, 63, 108, 120, 53, 35, 44, 48, 73, 12, 91, 112, 18, 16, 106, 55, 2, 94, 59, 69, 50, 83, 125, 119, 124, 95, 11, 40, 82, 14, 39, 103, 93, 43, 20, 90, 23, 25, 116, 117, 9, 32, 56, 34, 87, 65, 81, 5, 7, 64, 80, 38, 132, 122, 130, 78, 104, 13, 127, 26, 126, 51, 68, 61, 111, 110, 42, 49, 45, 29, 41, 101, 28, 85, 24, 30, 129, 19, 123, 70, 109, 4, 114, 77, 33, 99, 31, 76, 67, 54, 15, 6, 22, 97, 115, 98, 100, 17, 92, 37, 128, 21, 62, 47, 58, 27, 121, 75, 8, 71, 79, 74, 46, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.12", "10 -0.81", "11 -0.73", "12 0.05", "13 -0.41", "14 0.3", "17 0.27", "18 0.27", "19 0.27", "2 -0.08", "22 0.71", "23 -0.24", "24 -0.15", "25 -0.15", "27 0.44", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.11", "31 0.09", "32 -0.15", "33 -0.15", "34 0.63", "35 0.14", "36 0.04", "37 0.56", "38 -0.15", "4 -0.02", "40 -0.15", "41 0.16", "42 0.87", "43 0.28", "5 -0.43", "55 0.37", "6 -0.57", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.43", "70 0.15", "74 0.15", "8 -0.43", "9 -0.57" } }, { 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 { 152, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 10 cation", "1 11 donor", "1 12 cation", "1 13 acceptor", "1 3 acceptor", "1 6 acceptor", "3 19 20 21 hydrophobe", "5 12 23 24 25 26 rings", "5 2 36 38 40 41 rings", "5 4 13 30 33 35 rings", "6 10 14 15 16 17 18 rings", "6 24 26 28 29 31 32 rings" } } }, count { heavy-atom 44, 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 } }