PC-Compounds ::= { { id { id cid 60193983 }, 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 { 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 31, 16, 20, 63, 30, 36, 9, 10, 16, 11, 14, 19, 13, 18, 26, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 13, 15, 14, 20, 43, 18, 25, 17, 21, 22, 44, 27, 28, 45, 46, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 31, 32, 30, 62, 33, 34, 64, 35, 65, 35, 66, 67, 68, 69, 70 }, order { 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, double, 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, 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 6, top 20, bottom 13, below 43, 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 }, conformers { { x { { 36842, 10, -4 }, { -35025, 10, -4 }, { 39771, 10, -4 }, { -25868, 10, -4 }, { -21616, 10, -4 }, { 21275, 10, -4 }, { 10493, 10, -4 }, { -4016, 10, -4 }, { -8767, 10, -4 }, { -17553, 10, -4 }, { 7949, 10, -4 }, { -1621, 10, -4 }, { 10935, 10, -4 }, { 23047, 10, -4 }, { -10125, 10, -4 }, { -3342, 10, -3 }, { -44625, 10, -4 }, { -2225, 10, -4 }, { 24663, 10, -4 }, { 26235, 10, -4 }, { -54506, 10, -4 }, { -52598, 10, -4 }, { -65914, 10, -4 }, { -67057, 10, -4 }, { -23613, 10, -4 }, { 21643, 10, -4 }, { -722, 10, -3 }, { 39488, 10, -4 }, { -28717, 10, -4 }, { -20631, 10, -4 }, { 44831, 10, -4 }, { 47881, 10, -4 }, { 58568, 10, -4 }, { 6162, 10, -3 }, { 66964, 10, -4 }, { -17088, 10, -4 }, { -9306, 10, -4 }, { -3957, 10, -4 }, { -17144, 10, -4 }, { 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}, { 8106, 10, -4 }, { 583, 10, -4 }, { -9188, 10, -4 }, { -5722, 10, -4 }, { -6291, 10, -4 }, { 6952, 10, -4 }, { -1258, 10, -3 }, { -13224, 10, -4 }, { -5185, 10, -4 }, { -7693, 10, -4 }, { -11766, 10, -4 }, { -1388, 10, -4 }, { 568, 10, -3 }, { -4248, 10, -4 }, { -1873, 10, -4 }, { 4567, 10, -4 }, { -26585, 10, -4 }, { -543, 10, -4 }, { -4097, 10, -4 }, { 6482, 10, -4 }, { -131, 10, -3 }, { 2518, 10, -4 }, { -6251, 10, -4 }, { 1253, 10, -4 }, { 7077, 10, -4 }, { 567, 10, -3 }, { 5032, 10, -4 }, { 14166, 10, -4 }, { 2302, 10, -4 }, { 16481, 10, -4 }, { 4615, 10, -4 }, { 11705, 10, -4 }, { 7266, 10, -4 }, { 15716, 10, -4 }, { 9726, 10, -4 }, { -19824, 10, -4 }, { -16639, 10, -4 }, { -11606, 10, -4 }, { -24088, 10, -4 }, { -6156, 10, -4 }, { -14253, 10, -4 }, { 6594, 10, -4 }, { 11905, 10, -4 }, { -29379, 10, -4 }, { -33348, 10, -4 }, { 562, 10, -3 }, { -9721, 10, -4 }, { -13617, 10, -4 }, { 3775, 10, -4 }, { 6314, 10, -4 }, { 16936, 10, -4 }, { 4209, 10, -4 }, { -10766, 10, -4 }, { 3163, 10, -4 }, { -13877, 10, -4 }, { -881, 10, -3 }, { 3575, 10, -4 }, { 618, 10, -4 }, { 8655, 10, -4 }, { -38088, 10, -4 }, { -3238, 10, -4 }, { 21999, 10, -4 }, { 895, 10, -4 }, { 13506, 10, -4 }, { 10044, 10, -4 }, { -2978, 10, -4 }, { 14442, 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 "03967CBF00000001" }, { 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 { 1006933, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61077, 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 { "10006869 2 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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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 13 15 18 rings", "6 15 18 25 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 36, 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 } } }