PC-Compounds ::= { { id { id cid 24825434 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 2, 12, 37, 3, 4, 8, 5, 6, 28, 7, 29, 30, 7, 31, 32, 9, 33, 34, 35, 36, 9, 10, 11, 13, 14, 15, 16, 17, 18, 19, 38, 20, 39, 21, 40, 22, 41, 24, 42, 25, 43, 23, 44, 23, 45, 26, 46, 26, 47, 48, 27, 49, 27, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 8, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 5, below 28, 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 }, conformers { { x { { 17049, 10, -4 }, { 8401, 10, -4 }, { 3298, 10, -4 }, { 15976, 10, -4 }, { 3807, 10, -4 }, { -10863, 10, -4 }, { 7853, 10, -4 }, { -4353, 10, -4 }, { -14852, 10, -4 }, { -4703, 10, -4 }, { -28811, 10, -4 }, { 29836, 10, -4 }, { -2923, 10, -4 }, { -6814, 10, -4 }, { -35953, 10, -4 }, { -34933, 10, -4 }, { 40764, 10, -4 }, { 31795, 10, -4 }, { -3259, 10, -4 }, { -7146, 10, -4 }, { -49214, 10, -4 }, { -48194, 10, -4 }, { -5369, 10, -4 }, { 5365, 10, -3 }, { 44682, 10, -4 }, { -55334, 10, -4 }, { 55609, 10, -4 }, { 9526, 10, -4 }, { 26014, 10, -4 }, { 17009, 10, -4 }, { -5568, 10, -4 }, { 11535, 10, -4 }, { -10643, 10, -4 }, { -17734, 10, -4 }, { 13616, 10, -4 }, { -1071, 10, -4 }, { 15373, 10, -4 }, { -1274, 10, -4 }, { -8295, 10, -4 }, { -31498, 10, -4 }, { -29511, 10, -4 }, { 39368, 10, -4 }, { 23533, 10, -4 }, { -1874, 10, -4 }, { -8807, 10, -4 }, { -54792, 10, -4 }, { -5296, 10, -3 }, { -5632, 10, -4 }, { 62158, 10, -4 }, { 46209, 10, -4 }, { -65663, 10, -4 }, { 65642, 10, -4 } }, y { { -9439, 10, -4 }, { -10906, 10, -4 }, { -25456, 10, -4 }, { -8482, 10, -4 }, { -28867, 10, -4 }, { -25471, 10, -4 }, { -16064, 10, -4 }, { -2979, 10, -4 }, { -11, 10, -1 }, { 11627, 10, -4 }, { -715, 10, -3 }, { -4187, 10, -4 }, { 19906, 10, -4 }, { 17211, 10, -4 }, { -271, 10, -4 }, { -10369, 10, -4 }, { -119, 10, -2 }, { 8825, 10, -4 }, { 33767, 10, -4 }, { 31074, 10, -4 }, { 3391, 10, -4 }, { -6708, 10, -4 }, { 39351, 10, -4 }, { -6602, 10, -4 }, { 14122, 10, -4 }, { 172, 10, -4 }, { 6407, 10, -4 }, { -32696, 10, -4 }, { -12928, 10, -4 }, { 2012, 10, -4 }, { -32923, 10, -4 }, { -36482, 10, -4 }, { -29108, 10, -4 }, { -3178, 10, -3 }, { -18107, 10, -4 }, { -10443, 10, -4 }, { -15843, 10, -4 }, { 15705, 10, -4 }, { 10965, 10, -4 }, { 2123, 10, -4 }, { -15689, 10, -4 }, { -22058, 10, -4 }, { 15125, 10, -4 }, { 40211, 10, -4 }, { 35423, 10, -4 }, { 8696, 10, -4 }, { -9206, 10, -4 }, { 50143, 10, -4 }, { -12609, 10, -4 }, { 24259, 10, -4 }, { 3012, 10, -4 }, { 10534, 10, -4 } }, z { { 8632, 10, -4 }, { -2837, 10, -4 }, { -407, 10, -3 }, { -15909, 10, -4 }, { -191, 10, -2 }, { 1828, 10, -4 }, { -26294, 10, -4 }, { -1003, 10, -4 }, { 1633, 10, -4 }, { -2608, 10, -4 }, { 4058, 10, -4 }, { 7961, 10, -4 }, { 8477, 10, -4 }, { -15215, 10, -4 }, { -5753, 10, -4 }, { 16172, 10, -4 }, { 11918, 10, -4 }, { 333, 10, -3 }, { 6956, 10, -4 }, { -16735, 10, -4 }, { -3451, 10, -4 }, { 18473, 10, -4 }, { -5649, 10, -4 }, { 11248, 10, -4 }, { 2659, 10, -4 }, { 8662, 10, -4 }, { 6618, 10, -4 }, { 1343, 10, -4 }, { -15814, 10, -4 }, { -18797, 10, -4 }, { -23025, 10, -4 }, { -20734, 10, -4 }, { 12169, 10, -4 }, { -3899, 10, -4 }, { -35368, 10, -4 }, { -29226, 10, -4 }, { 16341, 10, -4 }, { 18369, 10, -4 }, { -23975, 10, -4 }, { -15368, 10, -4 }, { 2395, 10, -3 }, { 15529, 10, -4 }, { 267, 10, -4 }, { 15588, 10, -4 }, { -26547, 10, -4 }, { -11112, 10, -4 }, { 27907, 10, -4 }, { -6833, 10, -4 }, { 14326, 10, -4 }, { -926, 10, -4 }, { 1045, 10, -3 }, { 6099, 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 "017ACE5A00000001" }, { 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"RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 10, 5, 11, 13, 6, 15, 7, 9, 14, 2, 8, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.87", "10 0.03", "11 0.03", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.51", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "37 0.4", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "6 0.14", "8 -0.17", "9 -0.17" } }, { 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 { 48, 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 { "7", "1 1 cation", "1 1 donor", "5 2 3 4 5 7 rings", "5 2 3 6 8 9 rings", "6 10 13 14 19 20 23 rings", "6 11 15 16 21 22 26 rings", "6 12 17 18 24 25 27 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }