PC-Compounds ::= { { id { id cid 51359299 }, 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 }, element { cl, s, s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 37, 38, 38, 39, 39, 40, 41, 41, 42, 42, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 34, 5, 6, 10, 22, 7, 8, 11, 23, 18, 36, 45, 12, 17, 15, 16, 13, 14, 46, 16, 18, 47, 15, 48, 49, 20, 50, 51, 52, 19, 21, 53, 19, 54, 55, 24, 25, 26, 27, 28, 29, 32, 33, 30, 56, 31, 57, 34, 58, 35, 59, 38, 60, 39, 61, 36, 62, 36, 63, 41, 64, 42, 65, 37, 37, 66, 67, 40, 68, 40, 69, 44, 43, 70, 43, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, double, double, 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, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 13, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 16, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 20, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 19, bottom 21, below 53, 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, 76, 77, 78 }, conformers { { x { { -71472, 10, -4 }, { -28499, 10, -4 }, { 37896, 10, -4 }, { 4735, 10, -4 }, { -21209, 10, -4 }, { -38129, 10, -4 }, { 48119, 10, -4 }, { 38158, 10, -4 }, { 62253, 10, -4 }, { -17266, 10, -4 }, { 22439, 10, -4 }, { -4808, 10, -4 }, { -2117, 10, -4 }, { 7007, 10, -4 }, { 20241, 10, -4 }, { 11036, 10, -4 }, { -23019, 10, -4 }, { -2327, 10, -4 }, { -11786, 10, -4 }, { 31506, 10, -4 }, { -32812, 10, -4 }, { -36544, 10, -4 }, { 36921, 10, -4 }, { 38615, 10, -4 }, { 34732, 10, -4 }, { -46093, 10, -4 }, { -28516, 10, -4 }, { -49767, 10, -4 }, { -29676, 10, -4 }, { 4895, 10, -3 }, { 45066, 10, -4 }, { 35844, 10, -4 }, { 3723, 10, -3 }, { -55081, 10, -4 }, { -37504, 10, -4 }, { 52176, 10, -4 }, { -50787, 10, -4 }, { -56122, 10, -4 }, { -36032, 10, -4 }, { -49255, 10, -4 }, { 35076, 10, -4 }, { 36463, 10, -4 }, { 35385, 10, -4 }, { -56051, 10, -4 }, { 65022, 10, -4 }, { -5541, 10, -4 }, { -10178, 10, -4 }, { 7739, 10, -4 }, { 5023, 10, -4 }, { 19242, 10, -4 }, { 12662, 10, -4 }, { 10228, 10, -4 }, { -28159, 10, -4 }, { -15985, 10, -4 }, { -5823, 10, -4 }, { 36223, 10, -4 }, { 29396, 10, -4 }, { -49423, 10, -4 }, { -1824, 10, -3 }, { -55422, 10, -4 }, { -19578, 10, -4 }, { 54454, 10, -4 }, { 47064, 10, -4 }, { 3556, 10, -3 }, { 38027, 10, -4 }, { -34168, 10, -4 }, { -5768, 10, -3 }, { -66443, 10, -4 }, { -30617, 10, -4 }, { 34229, 10, -4 }, { 36689, 10, -4 }, { 34781, 10, -4 }, { -63525, 10, -4 }, { -48883, 10, -4 }, { -61029, 10, -4 }, { 56505, 10, -4 }, { 6838, 10, -3 }, { 73309, 10, -4 } }, y { { -14964, 10, -4 }, { -11993, 10, -4 }, { 15842, 10, -4 }, { 15562, 10, -4 }, { -14399, 10, -4 }, { -21541, 10, -4 }, { 6164, 10, -4 }, { 23264, 10, -4 }, { -42203, 10, -4 }, { -8388, 10, -4 }, { 8278, 10, -4 }, { -1261, 10, -4 }, { 11656, 10, -4 }, { -10978, 10, -4 }, { -4338, 10, -4 }, { 1795, 10, -3 }, { -3968, 10, -4 }, { 9235, 10, -4 }, { -1393, 10, -4 }, { -14484, 10, -4 }, { -13974, 10, -4 }, { 3643, 10, -4 }, { 27379, 10, -4 }, { -18282, 10, -4 }, { -20002, 10, -4 }, { -10299, 10, -4 }, { -26839, 10, -4 }, { 5091, 10, -4 }, { 14562, 10, -4 }, { -27594, 10, -4 }, { -29314, 10, -4 }, { 41027, 10, -4 }, { 22854, 10, -4 }, { -19487, 10, -4 }, { -36027, 10, -4 }, { -33109, 10, -4 }, { -32351, 10, -4 }, { 17457, 10, -4 }, { 26928, 10, -4 }, { 28376, 10, -4 }, { 50153, 10, -4 }, { 3198, 10, -3 }, { 45629, 10, -4 }, { 41599, 10, -4 }, { -47442, 10, -4 }, { 1408, 10, -4 }, { 18848, 10, -4 }, { -14904, 10, -4 }, { -19703, 10, -4 }, { -1261, 10, -4 }, { 27026, 10, -4 }, { 20917, 10, -4 }, { 56, 10, -2 }, { 2051, 10, -4 }, { -10373, 10, -4 }, { -14064, 10, -4 }, { -17073, 10, -4 }, { -221, 10, -4 }, { -29929, 10, -4 }, { -3269, 10, -4 }, { 13748, 10, -4 }, { -30512, 10, -4 }, { -33175, 10, -4 }, { 44819, 10, -4 }, { 1225, 10, -3 }, { -46052, 10, -4 }, { -3962, 10, -3 }, { 18447, 10, -4 }, { 35333, 10, -4 }, { 6078, 10, -3 }, { 28456, 10, -4 }, { 52732, 10, -4 }, { 42923, 10, -4 }, { 49825, 10, -4 }, { 42405, 10, -4 }, { -5307, 10, -3 }, { -396, 10, -2 }, { -54517, 10, -4 } }, z { { -25296, 10, -4 }, { 16585, 10, -4 }, { 5461, 10, -4 }, { -2209, 10, -3 }, { 2883, 10, -3 }, { 11585, 10, -4 }, { 2256, 10, -4 }, { 17844, 10, -4 }, { 787, 10, -3 }, { 4047, 10, -4 }, { 3907, 10, -4 }, { 8555, 10, -4 }, { 798, 10, -4 }, { 7699, 10, -4 }, { 11987, 10, -4 }, { 5392, 10, -4 }, { -9164, 10, -4 }, { -14244, 10, -4 }, { -1927, 10, -3 }, { 10886, 10, -4 }, { -15072, 10, -4 }, { 18025, 10, -4 }, { -7842, 10, -4 }, { 22271, 10, -4 }, { -1513, 10, -4 }, { -17226, 10, -4 }, { -18336, 10, -4 }, { 13826, 10, -4 }, { 23334, 10, -4 }, { 21257, 10, -4 }, { -2527, 10, -4 }, { -5173, 10, -4 }, { -21033, 10, -4 }, { -22645, 10, -4 }, { -23752, 10, -4 }, { 8857, 10, -4 }, { -25906, 10, -4 }, { 14937, 10, -4 }, { 24445, 10, -4 }, { 20248, 10, -4 }, { -15695, 10, -4 }, { -31555, 10, -4 }, { -28886, 10, -4 }, { 21435, 10, -4 }, { -5111, 10, -4 }, { 1912, 10, -3 }, { 2693, 10, -4 }, { -2513, 10, -4 }, { 14075, 10, -4 }, { 22494, 10, -4 }, { -44, 10, -3 }, { 15926, 10, -4 }, { -7578, 10, -4 }, { -28799, 10, -4 }, { -21223, 10, -4 }, { 31995, 10, -4 }, { -10516, 10, -4 }, { -14889, 10, -4 }, { -16629, 10, -4 }, { 9834, 10, -4 }, { 27151, 10, -4 }, { 3016, 10, -3 }, { -12464, 10, -4 }, { 4999, 10, -4 }, { -23269, 10, -4 }, { -26266, 10, -4 }, { -30125, 10, -4 }, { 11681, 10, -4 }, { 28705, 10, -4 }, { -1362, 10, -3 }, { -41825, 10, -4 }, { -37079, 10, -4 }, { 13538, 10, -4 }, { 20469, 10, -4 }, { 31148, 10, -4 }, { -9079, 10, -4 }, { -11982, 10, -4 }, { -4041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FAE4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1231235, 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 { 61006, 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 { "10010297 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{ 1577, 10, -2 }, { 659, 10, -2 }, { 349, 10, -2 }, { 37, 10, -1 }, { 199, 10, -2 }, { 101, 10, -2 }, { -736, 10, -2 }, { 105, 10, -2 }, { -82, 10, -1 }, { 241, 10, -2 }, { 284, 10, -2 }, { 114, 10, -2 }, { -1086, 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 { 1906676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 24, 10, 26, 28, 12, 21, 13, 27, 18, 9, 22, 20, 17, 16, 25, 8, 3, 19, 2, 6, 15, 5, 11, 4, 7, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "61", "1 -0.18", "10 -0.85", "11 -0.85", "12 0.36", "13 0.06", "15 0.5", "16 0.36", "17 0.5", "18 0.45", "19 0.06", "2 1.45", "20 -0.14", "21 -0.14", "22 -0.01", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 1.45", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.14", "41 -0.15", "42 -0.15", "43 -0.15", "44 0.14", "45 0.28", "5 -0.65", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.65", "70 0.15", "71 0.15", "72 0.15", "8 -0.65", "9 -0.36" } }, { 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 { 84, 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 { "12", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 10 12 13 17 18 19 rings", "6 11 12 13 14 15 16 rings", "6 20 24 25 30 31 36 rings", "6 21 26 27 34 35 37 rings", "6 22 28 29 38 39 40 rings", "6 23 32 33 41 42 43 rings" } } }, count { heavy-atom 45, 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 3 } } }