PC-Compounds ::= { { id { id cid 154272 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 14, 20, 12, 31, 15, 32, 16, 61, 17, 62, 21, 25, 66, 26, 67, 31, 32, 12, 13, 15, 40, 14, 20, 17, 21, 24, 18, 41, 16, 42, 19, 22, 18, 43, 44, 45, 23, 28, 29, 46, 47, 25, 26, 48, 49, 25, 27, 50, 51, 52, 53, 27, 54, 30, 55, 56, 57, 58, 59, 60, 63, 64, 65, 33, 34, 68, 69, 70, 35, 36, 37, 71, 38, 72, 39, 73, 39, 74, 75 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 17, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 16, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 18, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 21, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 22, bottom 27, below 54, 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, 74, 75 }, conformers { { x { { 9242, 10, -4 }, { -8494, 10, -4 }, { -14062, 10, -4 }, { -10058, 10, -4 }, { 37005, 10, -4 }, { 40255, 10, -4 }, { 44479, 10, -4 }, { -2772, 10, -4 }, { -18083, 10, -4 }, { -20938, 10, -4 }, { 9271, 10, -4 }, { 1928, 10, -4 }, { 23363, 10, -4 }, { 10813, 10, -4 }, { -578, 10, -4 }, { -1224, 10, -4 }, { 31944, 10, -4 }, { 25094, 10, -4 }, { 12482, 10, -4 }, { -244, 10, -3 }, { 32825, 10, -4 }, { -7825, 10, -4 }, { 21256, 10, -4 }, { 21589, 10, -4 }, { 34218, 10, -4 }, { 1545, 10, -4 }, { 16324, 10, -4 }, { 17694, 10, -4 }, { 1113, 10, -3 }, { 24626, 10, -4 }, { -1305, 10, -3 }, { -23107, 10, -4 }, { -10953, 10, -4 }, { -36533, 10, -4 }, { -4538, 10, -3 }, { -39747, 10, -4 }, { -57994, 10, -4 }, { -5236, 10, -3 }, { -61484, 10, -4 }, { 11739, 10, -4 }, { 7302, 10, -4 }, { 2009, 10, -4 }, { 40986, 10, -4 }, { 30793, 10, -4 }, { 25112, 10, -4 }, { -2529, 10, -4 }, { -11668, 10, -4 }, { -12349, 10, -4 }, { -16449, 10, -4 }, { 31272, 10, -4 }, { 16462, 10, -4 }, { 16264, 10, -4 }, { 37873, 10, -4 }, { 161, 10, -4 }, { 2761, 10, -3 }, { 11115, 10, -4 }, { 18075, 10, -4 }, { 20964, 10, -4 }, { 7166, 10, -4 }, { 4685, 10, -4 }, { -11964, 10, -4 }, { 29727, 10, -4 }, { 35227, 10, -4 }, { 21352, 10, -4 }, { 23607, 10, -4 }, { 4134, 10, -3 }, { -2507, 10, -4 }, { -511, 10, -4 }, { -17613, 10, -4 }, { -13313, 10, -4 }, { -42759, 10, -4 }, { -32946, 10, -4 }, { -65095, 10, -4 }, { -55099, 10, -4 }, { -71309, 10, -4 } }, y { { 37099, 10, -4 }, { 17615, 10, -4 }, { -47, 10, -4 }, { -27153, 10, -4 }, { 27825, 10, -4 }, { -8436, 10, -4 }, { -22218, 10, -4 }, { -3938, 10, -4 }, { 38633, 10, -4 }, { -16883, 10, -4 }, { 6062, 10, -4 }, { 19629, 10, -4 }, { 7478, 10, -4 }, { 31553, 10, -4 }, { -506, 10, -3 }, { -19233, 10, -4 }, { 19392, 10, -4 }, { 28192, 10, -4 }, { -2674, 10, -3 }, { 28633, 10, -4 }, { -5063, 10, -4 }, { -19271, 10, -4 }, { -18573, 10, -4 }, { 9347, 10, -4 }, { -12451, 10, -4 }, { -16322, 10, -4 }, { -1519, 10, -3 }, { -29621, 10, -4 }, { -41089, 10, -4 }, { -9011, 10, -4 }, { 28977, 10, -4 }, { -8471, 10, -4 }, { 27993, 10, -4 }, { -6117, 10, -4 }, { -1667, 10, -3 }, { 6554, 10, -4 }, { -14456, 10, -4 }, { 8768, 10, -4 }, { -1737, 10, -4 }, { 36, 10, -2 }, { 38978, 10, -4 }, { -6873, 10, -4 }, { 15468, 10, -4 }, { 37466, 10, -4 }, { 22995, 10, -4 }, { 23819, 10, -4 }, { 34431, 10, -4 }, { -29122, 10, -4 }, { -125, 10, -2 }, { 10005, 10, -4 }, { 933, 10, -4 }, { 18453, 10, -4 }, { -4763, 10, -4 }, { -23959, 10, -4 }, { -34228, 10, -4 }, { -36698, 10, -4 }, { -20825, 10, -4 }, { -45951, 10, -4 }, { -41261, 10, -4 }, { -47541, 10, -4 }, { -35577, 10, -4 }, { 33476, 10, -4 }, { -11597, 10, -4 }, { -12772, 10, -4 }, { 1885, 10, -4 }, { -29947, 10, -4 }, { 2847, 10, -4 }, { 25662, 10, -4 }, { 20409, 10, -4 }, { 37634, 10, -4 }, { -26624, 10, -4 }, { 14959, 10, -4 }, { -22637, 10, -4 }, { 18685, 10, -4 }, { -1, 10, -3 } }, z { { -11079, 10, -4 }, { 8048, 10, -4 }, { -9057, 10, -4 }, { -9511, 10, -4 }, { -14883, 10, -4 }, { -18205, 10, -4 }, { 4034, 10, -4 }, { 30454, 10, -4 }, { 8157, 10, -4 }, { -23168, 10, -4 }, { -2991, 10, -4 }, { -1357, 10, -4 }, { -1036, 10, -3 }, { 2285, 10, -4 }, { -8357, 10, -4 }, { -1213, 10, -4 }, { -4471, 10, -4 }, { 597, 10, -3 }, { -49, 10, -3 }, { -13041, 10, -4 }, { -8886, 10, -4 }, { 12833, 10, -4 }, { 9195, 10, -4 }, { -2573, 10, -3 }, { 4517, 10, -4 }, { 24659, 10, -4 }, { 21425, 10, -4 }, { -14844, 10, -4 }, { 5569, 10, -4 }, { 32431, 10, -4 }, { 13737, 10, -4 }, { -14585, 10, -4 }, { 28544, 10, -4 }, { -8699, 10, -4 }, { -783, 10, -3 }, { -4282, 10, -4 }, { -2303, 10, -4 }, { 1248, 10, -4 }, { 2236, 10, -4 }, { 7269, 10, -4 }, { 9526, 10, -4 }, { -18802, 10, -4 }, { 325, 10, -4 }, { 7333, 10, -4 }, { 15631, 10, -4 }, { -22853, 10, -4 }, { -12577, 10, -4 }, { 1467, 10, -3 }, { 12995, 10, -4 }, { -30862, 10, -4 }, { -30443, 10, -4 }, { -28385, 10, -4 }, { 11379, 10, -4 }, { 32397, 10, -4 }, { -14806, 10, -4 }, { -20051, 10, -4 }, { -21242, 10, -4 }, { 6023, 10, -4 }, { 15758, 10, -4 }, { -502, 10, -4 }, { -5079, 10, -4 }, { -17985, 10, -4 }, { 31633, 10, -4 }, { 42189, 10, -4 }, { 32401, 10, -4 }, { -907, 10, -4 }, { 2351, 10, -3 }, { 30785, 10, -4 }, { 32727, 10, -4 }, { 33144, 10, -4 }, { -11292, 10, -4 }, { -5168, 10, -4 }, { -1524, 10, -4 }, { 473, 10, -3 }, { 653, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00025AA000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2090941, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" 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urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.52", "10 -0.57", "12 0.26", "13 0.06", "14 0.26", "15 0.28", "16 0.28", "17 0.28", "19 0.14", "2 -0.41", "20 0.26", "21 0.45", "23 -0.28", "25 0.48", "26 0.42", "27 -0.28", "3 -0.43", "30 0.14", "31 0.66", "32 0.63", "33 0.06", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "5 -0.68", "6 -0.57", "61 0.4", "62 0.4", "66 0.4", "67 0.4", "7 -0.68", "71 0.15", "72 0.15", "73 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