[
  {
    "molid": "mol5528",
    "smiles": "CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC",
        "std_free_energy": -3.37290096282959,
        "relative_population": 0.08874332345603828
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC",
        "std_free_energy": -3.595970392227173,
        "relative_population": 0.11092093234323797
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC",
        "std_free_energy": -5.572184085845947,
        "relative_population": 0.8003357442007236
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC",
        "std_free_energy": 1.8909697532653809,
        "relative_population": 0.5131361276012928
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC",
        "std_free_energy": 1.9435614347457886,
        "relative_population": 0.4868467950832663
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC",
        "std_free_energy": 13.280111312866211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]