PC-Compounds ::= { { id { id cid 60193872 }, 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 }, 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, 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, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 30, 16, 20, 60, 29, 35, 9, 10, 16, 11, 13, 18, 14, 19, 44, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 14, 15, 14, 20, 42, 19, 25, 17, 21, 22, 43, 27, 45, 46, 26, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 32, 33, 61, 34, 62, 34, 63, 64, 65, 66, 67 }, 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, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 20, bottom 14, below 42, 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 }, conformers { { x { { 46256, 10, -4 }, { -32397, 10, -4 }, { 32257, 10, -4 }, { -29632, 10, -4 }, { -19484, 10, -4 }, { 22844, 10, -4 }, { 9165, 10, -4 }, { -2553, 10, -4 }, { -15638, 10, -4 }, { -6921, 10, -4 }, { 10023, 10, -4 }, { -1421, 10, -4 }, { 23467, 10, -4 }, { 10721, 10, -4 }, { -10804, 10, -4 }, { -30932, 10, -4 }, { -4193, 10, -3 }, { 26348, 10, -4 }, { -386, 10, -3 }, { 26636, 10, -4 }, { -50927, 10, -4 }, { -50936, 10, -4 }, { -62965, 10, -4 }, { -6506, 10, -3 }, { -24397, 10, -4 }, { -9903, 10, -4 }, { 4103, 10, -3 }, { -30545, 10, -4 }, { -23392, 10, -4 }, { 5031, 10, -3 }, { 45346, 10, -4 }, { 63906, 10, -4 }, { 58943, 10, -4 }, { 68224, 10, -4 }, { -21778, 10, -4 }, { -14478, 10, -4 }, { -22392, 10, -4 }, { -809, 10, -3 }, { -1397, 10, -4 }, { 10435, 10, -4 }, { 9141, 10, -4 }, { 31558, 10, -4 }, { -37713, 10, -4 }, { 16442, 10, 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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 "03967C5000000001" }, { 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 { 93775, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66152, 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 18198058277781300180", "10411042 1 18339358669114330403", "11115154 58 17910352296114827183", "11136131 41 17403728347699964145", "11456790 92 18261403291185590035", "11578080 2 17203056170575099554", "12166972 35 17822003259172413294", "12293681 160 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Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 17 21 22 23 24 rings", "5 7 12 14 15 19 rings", "6 15 19 25 26 28 29 rings", "6 27 30 31 32 33 34 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 } } }