[
  {
    "molid": "mol2870",
    "smiles": "COc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1",
        "std_free_energy": -6.544899940490723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2c[nH+]c(N)c(-c3ccc(C(N)=O)cc3)c2)c1",
        "std_free_energy": -3.184664726257324,
        "relative_population": 0.7345334025773614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cnc([NH3+])c(-c3ccc(C(N)=O)cc3)c2)c1",
        "std_free_energy": -2.1669182777404785,
        "relative_population": 0.26546659742263856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]