[
  {
    "molid": "mol7403",
    "smiles": "CN(C)c1nccc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nccc(O)n1",
        "std_free_energy": -7.247079849243164,
        "relative_population": 0.981815777170701
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1nccc(O)n1",
        "std_free_energy": -0.18461987376213074,
        "relative_population": 0.5154987958914816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nccc(O)[nH+]1",
        "std_free_energy": 0.9028748273849487,
        "relative_population": 0.1737539584271964
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)cc[nH+]1",
        "std_free_energy": 0.3223290741443634,
        "relative_population": 0.31050065775372465
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nccc([O-])n1",
        "std_free_energy": -0.08150230348110199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]