PC-Compounds ::= { { id { id cid 60186959 }, 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 }, element { f, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 22, 66, 20, 31, 37, 9, 14, 21, 15, 16, 20, 13, 19, 27, 9, 10, 11, 12, 38, 39, 13, 17, 15, 40, 41, 16, 42, 43, 14, 22, 44, 45, 46, 47, 48, 19, 26, 20, 23, 24, 49, 28, 29, 50, 51, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 34, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73 }, order { single, single, single, double, 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, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 22, bottom 13, below 44, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -34711, 10, -4 }, { -37004, 10, -4 }, { 57738, 10, -4 }, { -6355, 10, -4 }, { -13187, 10, -4 }, { 36479, 10, -4 }, { -22251, 10, -4 }, { 8155, 10, -4 }, { 594, 10, -4 }, { -2024, 10, -4 }, { 15547, 10, -4 }, { 18823, 10, -4 }, { -15596, 10, -4 }, { -22285, 10, -4 }, { 27341, 10, -4 }, { 30261, 10, -4 }, { -459, 10, -4 }, { 56255, 10, -4 }, { -13272, 10, -4 }, { 50358, 10, -4 }, { -13806, 10, -4 }, { -26976, 10, -4 }, { 71628, 10, -4 }, { 56138, 10, -4 }, { 69653, 10, -4 }, { 10526, 10, -4 }, { -36612, 10, -4 }, { -15584, 10, -4 }, { -2684, 10, -3 }, { 8365, 10, -4 }, { -4511, 10, -4 }, { -36722, 10, -4 }, { -29025, 10, -4 }, { -48787, 10, -4 }, { -41092, 10, -4 }, { -50973, 10, -4 }, { -19785, 10, -4 }, { 6583, 10, -4 }, { 49, 10, -4 }, { 19515, 10, -4 }, { 871, 10, -3 }, { 1416, 10, -3 }, { 2319, 10, -3 }, { -31272, 10, -4 }, { 32334, 10, -4 }, { 23994, 10, -4 }, { 26708, 10, -4 }, { 37629, 10, -4 }, { 52145, 10, -4 }, { -5807, 10, -4 }, { -12196, 10, -4 }, { -31403, 10, -4 }, { -18947, 10, -4 }, { 76427, 10, -4 }, { 76879, 10, -4 }, { 56777, 10, -4 }, { 48139, 10, -4 }, { 68702, 10, -4 }, { 7698, 10, -3 }, { 20682, 10, -4 }, { -39274, 10, -4 }, { -41879, 10, -4 }, { -39422, 10, -4 }, { -25804, 10, -4 }, { 16898, 10, -4 }, { -39984, 10, -4 }, { -21405, 10, -4 }, { -56479, 10, -4 }, { -42794, 10, -4 }, { -60369, 10, -4 }, { -1939, 10, -3 }, { -24398, 10, -4 }, { -25769, 10, -4 } }, y { { -10424, 10, -4 }, { -13593, 10, -4 }, { -366, 10, -3 }, { 63329, 10, -4 }, { -1624, 10, -3 }, { -9164, 10, -4 }, { 19534, 10, -4 }, { -901, 10, -4 }, { -13465, 10, -4 }, { 10152, 10, -4 }, { -4417, 10, -4 }, { 3719, 10, -4 }, { 8015, 10, -4 }, { -4682, 10, -4 }, { -13991, 10, -4 }, { -6288, 10, -4 }, { 23724, 10, -4 }, { -11693, 10, -4 }, { 29304, 10, -4 }, { -7795, 10, -4 }, { -21702, 10, -4 }, { -3851, 10, -4 }, { -12305, 10, -4 }, { -26652, 10, -4 }, { -24196, 10, -4 }, { 31888, 10, -4 }, { 21297, 10, -4 }, { 4254, 10, -3 }, { -28775, 10, -4 }, { 45141, 10, -4 }, { 50377, 10, -4 }, { -22637, 10, -4 }, { -41489, 10, -4 }, { -29214, 10, -4 }, { -48066, 10, -4 }, { -41928, 10, -4 }, { 6811, 10, -3 }, { -2256, 10, -3 }, { -12245, 10, -4 }, { 4787, 10, -4 }, { -8557, 10, -4 }, { 5558, 10, -4 }, { 13289, 10, -4 }, { -6107, 10, -4 }, { -14992, 10, -4 }, { -23995, 10, -4 }, { -15782, 10, -4 }, { -2289, 10, -4 }, { -531, 10, -3 }, { -29077, 10, -4 }, { -13987, 10, -4 }, { 5913, 10, -4 }, { -5467, 10, -4 }, { -3498, 10, -4 }, { -15021, 10, -4 }, { -33486, 10, -4 }, { -3003, 10, -3 }, { -21254, 10, -4 }, { -32261, 10, -4 }, { 28054, 10, -4 }, { 29874, 10, -4 }, { 12507, 10, -4 }, { 23102, 10, -4 }, { 46092, 10, -4 }, { 51342, 10, -4 }, { -12905, 10, -4 }, { -46375, 10, -4 }, { -24431, 10, -4 }, { -57965, 10, -4 }, { -47047, 10, -4 }, { 78564, 10, -4 }, { 68029, 10, -4 }, { 62711, 10, -4 } }, z { { -19713, 10, -4 }, { 27458, 10, -4 }, { 1433, 10, -3 }, { -10882, 10, -4 }, { 9239, 10, -4 }, { 6861, 10, -4 }, { 3801, 10, -4 }, { 7833, 10, -4 }, { 13859, 10, -4 }, { 5356, 10, -4 }, { -5397, 10, -4 }, { 18197, 10, -4 }, { 6842, 10, -4 }, { 10978, 10, -4 }, { -3519, 10, -4 }, { 19783, 10, -4 }, { 979, 10, -4 }, { -8387, 10, -4 }, { 189, 10, -4 }, { 5259, 10, -4 }, { -4277, 10, -4 }, { 25551, 10, -4 }, { -9557, 10, -4 }, { -12165, 10, -4 }, { -19191, 10, -4 }, { -2504, 10, -4 }, { 3224, 10, -4 }, { -3749, 10, -4 }, { -6874, 10, -4 }, { -6465, 10, -4 }, { -7053, 10, -4 }, { -1457, 10, -3 }, { -1569, 10, -4 }, { -16963, 10, -4 }, { -3962, 10, -4 }, { -11658, 10, -4 }, { -11285, 10, -4 }, { 12643, 10, -4 }, { 24756, 10, -4 }, { -988, 10, -3 }, { -12856, 10, -4 }, { 27961, 10, -4 }, { 15121, 10, -4 }, { 4937, 10, -4 }, { -13151, 10, -4 }, { -597, 10, -4 }, { 23936, 10, -4 }, { 26821, 10, -4 }, { -16363, 10, -4 }, { -5792, 10, -4 }, { -11895, 10, -4 }, { 27806, 10, -4 }, { 32809, 10, -4 }, { -13907, 10, -4 }, { -325, 10, -4 }, { -3615, 10, -4 }, { -188, 10, -2 }, { -29707, 10, -4 }, { -18376, 10, -4 }, { -22, 10, -2 }, { 9464, 10, -4 }, { 6922, 10, -4 }, { -7187, 10, -4 }, { -4083, 10, -4 }, { -9098, 10, -4 }, { 36688, 10, -4 }, { 4445, 10, -4 }, { -22955, 10, -4 }, { 17, 10, -3 }, { -1352, 10, -3 }, { -14521, 10, -4 }, { -1351, 10, -4 }, { -18703, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396614F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1102249, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software 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"Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 18 23 24 25 rings", "5 7 10 13 17 19 rings", "6 17 19 26 28 30 31 rings", "6 29 32 33 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 37, 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 1 } } }