PC-Compounds ::= { { id { id cid 60186985 }, 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 }, element { s, f, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 41 }, aid2 { 3, 4, 9, 25, 38, 22, 56, 23, 28, 37, 32, 41, 14, 15, 16, 19, 23, 18, 21, 49, 23, 31, 55, 14, 15, 16, 17, 42, 43, 44, 45, 46, 47, 18, 20, 19, 22, 48, 21, 24, 26, 50, 51, 27, 52, 29, 30, 28, 53, 28, 54, 32, 57, 33, 58, 35, 36, 34, 34, 59, 60, 38, 61, 39, 62, 63, 64, 65, 40, 40, 66, 67, 68, 69, 70 }, order { double, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 18, bottom 22, below 48, 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 }, conformers { { x { { 32605, 10, -4 }, { -50601, 10, -4 }, { 29592, 10, -4 }, { 36567, 10, -4 }, { -34194, 10, -4 }, { -21074, 10, -4 }, { 966, 10, -3 }, { 5377, 10, -3 }, { 19711, 10, -4 }, { -17791, 10, -4 }, { -15917, 10, -4 }, { -39475, 10, -4 }, { 4259, 10, -4 }, { 19584, 10, -4 }, { 5822, 10, -4 }, { -3249, 10, -4 }, { -1094, 10, -4 }, { -13449, 10, -4 }, { -22967, 10, -4 }, { 4033, 10, -4 }, { -5463, 10, -4 }, { -24949, 10, -4 }, { -25868, 10, -4 }, { 15534, 10, -4 }, { 45297, 10, -4 }, { -3849, 10, -4 }, { 17256, 10, -4 }, { 7718, 10, -4 }, { 44515, 10, -4 }, { 56097, 10, -4 }, { -48981, 10, -4 }, { 54531, 10, -4 }, { 66113, 10, -4 }, { 65331, 10, -4 }, { -45032, 10, -4 }, { -62291, 10, -4 }, { -47, 10, -3 }, { -5439, 10, -3 }, { -71651, 10, -4 }, { -677, 10, -2 }, { 4246, 10, -3 }, { 23088, 10, -4 }, { 25784, 10, -4 }, { 5848, 10, -4 }, { -822, 10, -4 }, { -632, 10, -4 }, { -645, 10, -4 }, { -32481, 10, -4 }, { -24285, 10, -4 }, { -29191, 10, -4 }, { -1559, 10, -3 }, { 23083, 10, -4 }, { -11679, 10, -4 }, { 26174, 10, -4 }, { -43169, 10, -4 }, { -35358, 10, -4 }, { 35896, 10, -4 }, { 56943, 10, -4 }, { 74517, 10, -4 }, { 73162, 10, -4 }, { -34816, 10, -4 }, { -655, 10, -2 }, { 2716, 10, -4 }, { -10009, 10, -4 }, { -145, 10, -3 }, { -82014, 10, -4 }, { -74985, 10, -4 }, { 43485, 10, -4 }, { 33111, 10, -4 }, { 42287, 10, -4 } }, y { { 10098, 10, -4 }, { 45037, 10, -4 }, { 2086, 10, -3 }, { -2958, 10, -4 }, { -22527, 10, -4 }, { 26411, 10, -4 }, { -68684, 10, -4 }, { 45566, 10, -4 }, { 8303, 10, -4 }, { 4063, 10, -4 }, { -32898, 10, -4 }, { 12269, 10, -4 }, { -2477, 10, -4 }, { -712, 10, -4 }, { 3709, 10, -4 }, { 6208, 10, -4 }, { -17023, 10, -4 }, { -19523, 10, -4 }, { -9695, 10, -4 }, { -29037, 10, -4 }, { -38934, 10, -4 }, { -11955, 10, -4 }, { 15177, 10, -4 }, { -32771, 10, -4 }, { 15806, 10, -4 }, { -52318, 10, -4 }, { -46122, 10, -4 }, { -55743, 10, -4 }, { 28589, 10, -4 }, { 7528, 10, -4 }, { 18546, 10, -4 }, { 33095, 10, -4 }, { 12033, 10, -4 }, { 24816, 10, -4 }, { 28903, 10, -4 }, { 14373, 10, -4 }, { -78072, 10, -4 }, { 35086, 10, -4 }, { 20558, 10, -4 }, { 30913, 10, -4 }, { 53502, 10, -4 }, { 4471, 10, -4 }, { -9592, 10, -4 }, { -335, 10, -3 }, { 12059, 10, -4 }, { 3314, 10, -4 }, { 16783, 10, -4 }, { -11081, 10, -4 }, { -37639, 10, -4 }, { -3038, 10, -4 }, { -14468, 10, -4 }, { -25478, 10, -4 }, { -59307, 10, -4 }, { -48921, 10, -4 }, { 466, 10, -3 }, { -2376, 10, -3 }, { 34606, 10, -4 }, { -2476, 10, -4 }, { 5586, 10, -4 }, { 28269, 10, -4 }, { 32413, 10, -4 }, { 6315, 10, -4 }, { -87842, 10, -4 }, { -7574, 10, -3 }, { -79031, 10, -4 }, { 17311, 10, -4 }, { 3573, 10, -3 }, { 63093, 10, -4 }, { 4898, 10, -3 }, { 55679, 10, -4 } }, z { { -1709, 10, -3 }, { -24618, 10, -4 }, { -26331, 10, -4 }, { -2201, 10, -3 }, { 32717, 10, -4 }, { 8051, 10, -4 }, { -12691, 10, -4 }, { 13327, 10, -4 }, { -6098, 10, -4 }, { 13284, 10, -4 }, { 8624, 10, -4 }, { 8693, 10, -4 }, { 463, 10, -3 }, { 5928, 10, -4 }, { -9495, 10, -4 }, { 14897, 10, -4 }, { 4542, 10, -4 }, { 10011, 10, -4 }, { 15987, 10, -4 }, { -941, 10, -4 }, { 1946, 10, -4 }, { 30956, 10, -4 }, { 9765, 10, -4 }, { -8202, 10, -4 }, { -62, 10, -2 }, { -1838, 10, -4 }, { -12051, 10, -4 }, { -887, 10, -3 }, { -672, 10, -4 }, { -313, 10, -3 }, { 266, 10, -4 }, { 7927, 10, -4 }, { 5472, 10, -4 }, { 10999, 10, -4 }, { -8202, 10, -4 }, { 445, 10, -4 }, { -9136, 10, -4 }, { -16494, 10, -4 }, { -7844, 10, -4 }, { -16316, 10, -4 }, { 9764, 10, -4 }, { 14915, 10, -4 }, { 4513, 10, -4 }, { -17872, 10, -4 }, { -11897, 10, -4 }, { 25149, 10, -4 }, { 13768, 10, -4 }, { 10744, 10, -4 }, { 11736, 10, -4 }, { 35696, 10, -4 }, { 36065, 10, -4 }, { -10943, 10, -4 }, { 83, 10, -3 }, { -17608, 10, -4 }, { 14305, 10, -4 }, { 42291, 10, -4 }, { -335, 10, -3 }, { -7268, 10, -4 }, { 7872, 10, -4 }, { 17693, 10, -4 }, { -8971, 10, -4 }, { 6997, 10, -4 }, { -12917, 10, -4 }, { -13988, 10, -4 }, { 1731, 10, -4 }, { -7706, 10, -4 }, { -22771, 10, -4 }, { 14946, 10, -4 }, { 13244, 10, -4 }, { -97, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396616900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1167468, 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 { 81402, 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 { "10256941 240 18338804536222034724", "10290309 65 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18341061727258906742", "6695519 79 18269859617243576907", "9981440 41 18408892853701021979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7852, 10, -1 }, { 1485, 10, -2 }, { 1029, 10, -2 }, { 22, 10, -1 }, { 416, 10, -2 }, { 1996, 10, -2 }, { 51, 10, -2 }, { -3018, 10, -2 }, { -253, 10, -2 }, { -211, 10, -2 }, { -396, 10, -2 }, { 156, 10, -2 }, { -33, 10, -2 }, { 58, 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 { 1709613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 129, 124, 105, 49, 102, 109, 84, 23, 112, 63, 43, 20, 97, 111, 147, 122, 125, 83, 134, 60, 88, 99, 5, 16, 91, 32, 35, 1, 101, 9, 130, 142, 93, 127, 4, 135, 151, 138, 78, 42, 30, 86, 89, 3, 59, 44, 24, 106, 12, 37, 119, 71, 55, 145, 27, 36, 72, 107, 34, 98, 120, 100, 56, 144, 45, 74, 150, 53, 82, 117, 133, 92, 143, 85, 80, 118, 13, 58, 28, 132, 11, 50, 65, 19, 54, 108, 33, 57, 95, 149, 115, 25, 121, 22, 87, 140, 14, 136, 66, 21, 103, 110, 137, 18, 61, 81, 26, 67, 48, 79, 15, 94, 77, 139, 51, 47, 146, 17, 7, 38, 113, 69, 73, 96, 62, 123, 29, 68, 126, 6, 76, 141, 75, 46, 64, 31, 70, 10, 116, 148, 131, 8, 104, 114, 128, 39, 41, 40, 90, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 1.45", "10 -0.66", "11 0.03", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.19", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.12", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 0.19", "39 -0.15", "4 -0.65", "40 -0.15", "41 0.28", "49 0.27", "5 -0.68", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.36", "8 -0.36", "9 -0.75" } }, { 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 { 92, 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 { "16", "1 11 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 17 18 20 21 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 26 27 28 rings", "6 25 29 30 32 33 34 rings", "6 31 35 36 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }