PC-Compounds ::= { { id { id cid 196981 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 4, 6, 3, 5, 7, 20, 21, 8, 22, 23, 9, 24, 25, 9, 12, 8, 13, 10, 11, 14, 26, 15, 27, 17, 28, 16, 29, 16, 18, 17, 19, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -4805, 10, -4 }, { 4806, 10, -4 }, { 1, 10, -4 }, { 6263, 10, -4 }, { -6263, 10, -4 }, { -15204, 10, -4 }, { 15203, 10, -4 }, { 16228, 10, -4 }, { -1623, 10, -3 }, { 2649, 10, -3 }, { -26491, 10, -4 }, { -24338, 10, -4 }, { 24338, 10, -4 }, { 3556, 10, -3 }, { -35561, 10, -4 }, { 34467, 10, -4 }, { -34468, 10, -4 }, { 46447, 10, -4 }, { -46443, 10, -4 }, { -8016, 10, -4 }, { 8017, 10, -4 }, { 2599, 10, -4 }, { 11486, 10, -4 }, { -2599, 10, -4 }, { -11484, 10, -4 }, { 27302, 10, -4 }, { -27303, 10, -4 }, { -23662, 10, -4 }, { 23663, 10, -4 }, { 41468, 10, -4 }, { -41468, 10, -4 }, { 49655, 10, -4 }, { 42971, 10, -4 }, { 55276, 10, -4 }, { -55269, 10, -4 }, { -49661, 10, -4 }, { -42957, 10, -4 } }, y { { 14982, 10, -4 }, { 14981, 10, -4 }, { 23676, 10, -4 }, { 7946, 10, -4 }, { 7944, 10, -4 }, { 6332, 10, -4 }, { 6331, 10, -4 }, { 263, 10, -3 }, { 2632, 10, -4 }, { -594, 10, -3 }, { -5938, 10, -4 }, { 1001, 10, -4 }, { 999, 10, -4 }, { -11016, 10, -4 }, { -11015, 10, -4 }, { -7592, 10, -4 }, { -7591, 10, -4 }, { -20178, 10, -4 }, { -20183, 10, -4 }, { 30285, 10, -4 }, { 30285, 10, -4 }, { -197, 10, -4 }, { 15113, 10, -4 }, { -201, 10, -4 }, { 1511, 10, -3 }, { -8691, 10, -4 }, { -8689, 10, -4 }, { 358, 10, -3 }, { 3579, 10, -4 }, { -11569, 10, -4 }, { -11569, 10, -4 }, { -17806, 10, -4 }, { -30553, 10, -4 }, { -19272, 10, -4 }, { -19292, 10, -4 }, { -17804, 10, -4 }, { -30555, 10, -4 } }, z { { 10784, 10, -4 }, { -10785, 10, -4 }, { -1, 10, -4 }, { 17545, 10, -4 }, { -17545, 10, -4 }, { 638, 10, -3 }, { -6381, 10, -4 }, { 7313, 10, -4 }, { -7313, 10, -4 }, { 11462, 10, -4 }, { -11461, 10, -4 }, { 15584, 10, -4 }, { -15584, 10, -4 }, { 2167, 10, -4 }, { -2166, 10, -4 }, { -11306, 10, -4 }, { 11307, 10, -4 }, { 6645, 10, -4 }, { -6644, 10, -4 }, { -3572, 10, -4 }, { 3569, 10, -4 }, { 23912, 10, -4 }, { 24, 10, -1 }, { -23911, 10, -4 }, { -24002, 10, -4 }, { 21952, 10, -4 }, { -21951, 10, -4 }, { 26125, 10, -4 }, { -26125, 10, -4 }, { -18608, 10, -4 }, { 18611, 10, -4 }, { 16846, 10, -4 }, { 6379, 10, -4 }, { 225, 10, -4 }, { -218, 10, -4 }, { -16841, 10, -4 }, { -639, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003017500000001" }, { 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 { 937034, 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 { 31972, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.84", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.14", "19 0.14", "2 -0.84", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.74", "30 0.15", "31 0.15", "4 0.51", "5 0.51", "6 0.1", "7 0.1", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 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 { "6", "1 1 cation", "1 2 cation", "6 1 2 3 4 7 8 rings", "6 1 2 3 5 6 9 rings", "6 6 9 11 12 15 17 rings", "6 7 8 10 13 14 16 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }