[
  {
    "molid": "mol5529",
    "smiles": "CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC",
        "std_free_energy": -5.638429164886475,
        "relative_population": 0.8992848269399868
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC",
        "std_free_energy": -3.1060054302215576,
        "relative_population": 0.07146273149920115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC",
        "std_free_energy": 2.508397102355957,
        "relative_population": 0.587475252652875
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC",
        "std_free_energy": 2.8619511127471924,
        "relative_population": 0.4125181115488004
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC",
        "std_free_energy": 14.764163970947266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]