[
  {
    "molid": "mol4095",
    "smiles": "COc1cc(N)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)ncn1",
        "std_free_energy": -6.857831954956055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH3+])ncn1",
        "std_free_energy": -0.9157891869544983,
        "relative_population": 0.23525067424121027
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)[nH+]cn1",
        "std_free_energy": -1.6039777994155884,
        "relative_population": 0.46817411015861515
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(N)nc[nH+]1",
        "std_free_energy": -1.147438406944275,
        "relative_population": 0.2965752156001745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]