[
  {
    "molid": "mol12957",
    "smiles": "Cc1ccc(N)cc1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N)cc1CN",
        "std_free_energy": -1.972692608833313,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N)cc1C[NH3+]",
        "std_free_energy": -8.733782768249512,
        "relative_population": 0.9537354586250337
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc([NH3+])cc1C[NH3+]",
        "std_free_energy": -4.320403575897217,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3299999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]