[
  {
    "molid": "mol5259",
    "smiles": "CN(C)c1cccc(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cccc(C(=O)O)c1",
        "std_free_energy": -4.788572311401367,
        "relative_population": 0.27913963092484384
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)c1cccc(C(=O)[O-])c1",
        "std_free_energy": -5.737305641174316,
        "relative_population": 0.720860369075156
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1cccc(C(=O)O)c1",
        "std_free_energy": 2.0730533599853516,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1cccc(C(=O)[O-])c1",
        "std_free_energy": -9.115194320678711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.065,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]