[
  {
    "molid": "mol12619",
    "smiles": "COc1cc(CN)c(C)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(CN)c(C)cc1N",
        "std_free_energy": -1.8471941947937012,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C[NH3+])c(C)cc1N",
        "std_free_energy": -9.30618953704834,
        "relative_population": 0.9706901570271137
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(C[NH3+])c(C)cc1[NH3+]",
        "std_free_energy": -4.038707733154297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]